@datagrok/bio 2.11.30 → 2.11.33

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Files changed (53) hide show
  1. package/CHANGELOG.md +13 -0
  2. package/dist/36.js +1 -1
  3. package/dist/36.js.map +1 -1
  4. package/dist/42.js +1 -1
  5. package/dist/42.js.map +1 -1
  6. package/dist/590.js +2 -0
  7. package/dist/590.js.map +1 -0
  8. package/dist/709.js +1 -2
  9. package/dist/709.js.map +1 -1
  10. package/dist/79.js.map +1 -1
  11. package/dist/895.js +3 -0
  12. package/dist/895.js.map +1 -0
  13. package/dist/package-test.js +8 -1
  14. package/dist/package-test.js.LICENSE.txt +1 -0
  15. package/dist/package-test.js.map +1 -1
  16. package/dist/package.js +8 -1
  17. package/dist/package.js.LICENSE.txt +1 -0
  18. package/dist/package.js.map +1 -1
  19. package/files/{data → monomer-libraries}/HELMCoreLibrary.json +594 -594
  20. package/files/tests/libraries/HELMmonomerSchema.json +96 -0
  21. package/package.json +12 -10
  22. package/scripts/sequence_generator.md +48 -0
  23. package/scripts/sequence_generator.py +515 -256
  24. package/src/package-test.ts +4 -0
  25. package/src/package.ts +26 -24
  26. package/src/tests/WebLogo-layout-tests.ts +37 -0
  27. package/src/tests/WebLogo-positions-test.ts +5 -0
  28. package/src/tests/WebLogo-project-tests.ts +63 -0
  29. package/src/tests/activity-cliffs-tests.ts +3 -2
  30. package/src/tests/monomer-libraries-tests.ts +7 -4
  31. package/src/tests/scoring.ts +3 -2
  32. package/src/tests/substructure-filters-tests.ts +3 -2
  33. package/src/tests/to-atomic-level-tests.ts +3 -2
  34. package/src/utils/helm-to-molfile.ts +3 -3
  35. package/src/utils/monomer-lib/lib-manager.ts +116 -0
  36. package/src/utils/monomer-lib/library-file-manager/consts.ts +1 -0
  37. package/src/utils/monomer-lib/library-file-manager/custom-monomer-lib-handlers.ts +80 -0
  38. package/src/utils/monomer-lib/library-file-manager/event-manager.ts +58 -0
  39. package/src/utils/monomer-lib/library-file-manager/file-manager.ts +187 -0
  40. package/src/utils/monomer-lib/library-file-manager/file-validator.ts +56 -0
  41. package/src/utils/monomer-lib/library-file-manager/style.css +8 -0
  42. package/src/utils/monomer-lib/library-file-manager/ui.ts +224 -0
  43. package/src/utils/monomer-lib/monomer-lib.ts +114 -0
  44. package/src/utils/poly-tool/const.ts +28 -0
  45. package/src/utils/poly-tool/monomer-lib-handler.ts +115 -0
  46. package/src/utils/poly-tool/types.ts +6 -0
  47. package/src/utils/poly-tool/ui.ts +2 -2
  48. package/src/viewers/vd-regions-viewer.ts +5 -4
  49. package/src/viewers/web-logo-viewer.ts +6 -5
  50. package/src/widgets/bio-substructure-filter.ts +4 -1
  51. package/files/libraries/HELMCoreLibrary.json +0 -18218
  52. package/src/utils/monomer-lib.ts +0 -305
  53. /package/dist/{709.js.LICENSE.txt → 895.js.LICENSE.txt} +0 -0
package/files/{data → monomer-libraries}/HELMCoreLibrary.json RENAMED
@@ -8,13 +8,13 @@
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  "naturalAnalog": "A",
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  "rgroups": [
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  {
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- "capGroupSmiles": "[*:1][H]",
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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- "capGroupSmiles": "O[*:2]",
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
@@ -34,19 +34,19 @@
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  "naturalAnalog": "C",
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  "rgroups": [
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  {
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- "capGroupSmiles": "[*:1][H]",
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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- "capGroupSmiles": "O[*:2]",
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
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  },
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  {
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- "capGroupSmiles": "[*:3][H]",
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+ "capGroupSMILES": "[*:3][H]",
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  "alternateId": "R3-H",
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  "capGroupName": "H",
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  "label": "R3"
@@ -66,19 +66,19 @@
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  "naturalAnalog": "D",
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  "rgroups": [
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  {
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- "capGroupSmiles": "[*:1][H]",
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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- "capGroupSmiles": "O[*:2]",
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
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  },
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  {
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- "capGroupSmiles": "O[*:3]",
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+ "capGroupSMILES": "O[*:3]",
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  "alternateId": "R3-OH",
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  "capGroupName": "OH",
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  "label": "R3"
@@ -98,19 +98,19 @@
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  "naturalAnalog": "E",
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  "rgroups": [
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  {
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- "capGroupSmiles": "[*:1][H]",
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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- "capGroupSmiles": "O[*:2]",
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
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  },
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  {
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- "capGroupSmiles": "O[*:3]",
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+ "capGroupSMILES": "O[*:3]",
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  "alternateId": "R3-OH",
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  "capGroupName": "OH",
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  "label": "R3"
@@ -130,13 +130,13 @@
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  "naturalAnalog": "F",
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  "rgroups": [
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  {
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- "capGroupSmiles": "[*:1][H]",
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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- "capGroupSmiles": "O[*:2]",
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
@@ -156,13 +156,13 @@
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  "naturalAnalog": "G",
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  "rgroups": [
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  {
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- "capGroupSmiles": "[*:1][H]",
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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- "capGroupSmiles": "O[*:2]",
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
@@ -182,13 +182,13 @@
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  "naturalAnalog": "H",
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  "rgroups": [
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  {
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- "capGroupSmiles": "[*:1][H]",
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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- "capGroupSmiles": "O[*:2]",
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
@@ -208,13 +208,13 @@
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  "naturalAnalog": "I",
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  "rgroups": [
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  {
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- "capGroupSmiles": "[*:1][H]",
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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- "capGroupSmiles": "O[*:2]",
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
@@ -234,19 +234,19 @@
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  "naturalAnalog": "K",
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  "rgroups": [
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  {
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- "capGroupSmiles": "[*:1][H]",
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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- "capGroupSmiles": "O[*:2]",
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
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  },
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  {
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- "capGroupSmiles": "[*:3][H]",
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+ "capGroupSMILES": "[*:3][H]",
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  "alternateId": "R3-H",
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  "capGroupName": "H",
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  "label": "R3"
@@ -266,13 +266,13 @@
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  "naturalAnalog": "L",
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  "rgroups": [
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  {
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- "capGroupSmiles": "[*:1][H]",
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
@@ -292,13 +292,13 @@
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  "naturalAnalog": "M",
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  "rgroups": [
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  {
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- "capGroupSmiles": "[*:1][H]",
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
@@ -318,13 +318,13 @@
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  "naturalAnalog": "N",
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  "rgroups": [
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  {
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
@@ -344,13 +344,13 @@
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  "naturalAnalog": "P",
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  "rgroups": [
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  {
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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+ "capGroupSMILES": "O[*:2]",
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  "capGroupName": "OH",
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  "label": "R2"
@@ -370,13 +370,13 @@
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  "naturalAnalog": "Q",
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  "rgroups": [
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  {
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+ "capGroupSMILES": "[*:1][H]",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
@@ -396,13 +396,13 @@
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  "naturalAnalog": "R",
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  "rgroups": [
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  {
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  "label": "R1"
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  },
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  {
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
@@ -422,13 +422,13 @@
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  "naturalAnalog": "S",
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  "rgroups": [
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  {
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
@@ -448,13 +448,13 @@
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  "naturalAnalog": "T",
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  "rgroups": [
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  {
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+ "capGroupSMILES": "[*:1][H]",
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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+ "capGroupSMILES": "O[*:2]",
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
@@ -474,13 +474,13 @@
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  "naturalAnalog": "V",
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  "rgroups": [
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  {
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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@@ -500,13 +500,13 @@
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  "naturalAnalog": "W",
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  {
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  "capGroupName": "H",
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  "label": "R1"
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  "alternateId": "R2-OH",
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@@ -526,13 +526,13 @@
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  "naturalAnalog": "Y",
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  "rgroups": [
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  {
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  "naturalAnalog": "A",
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  {
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  {
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  {
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  },
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  {
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@@ -610,19 +610,19 @@
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  "naturalAnalog": "D",
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  {
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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  "capGroupName": "OH",
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  "label": "R2"
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  },
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  {
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  "alternateId": "R3-OH",
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  "capGroupName": "OH",
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  "label": "R3"
@@ -642,19 +642,19 @@
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  "naturalAnalog": "E",
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  "rgroups": [
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  {
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  "alternateId": "R1-H",
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  "capGroupName": "H",
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  "label": "R1"
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  },
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  {
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  "alternateId": "R2-OH",
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  "capGroupName": "OH",
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  "label": "R2"
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  },
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  {
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  "alternateId": "R3-OH",
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  "capGroupName": "OH",
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  "label": "R3"
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  "naturalAnalog": "F",
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  "rgroups": [
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  {
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678
678
  "alternateId": "R1-H",
679
679
  "capGroupName": "H",
680
680
  "label": "R1"
681
681
  },
682
682
  {
683
- "capGroupSmiles": "O[*:2]",
683
+ "capGroupSMILES": "O[*:2]",
684
684
  "alternateId": "R2-OH",
685
685
  "capGroupName": "OH",
686
686
  "label": "R2"
@@ -700,13 +700,13 @@
700
700
  "naturalAnalog": "H",
701
701
  "rgroups": [
702
702
  {
703
- "capGroupSmiles": "[*:1][H]",
703
+ "capGroupSMILES": "[*:1][H]",
704
704
  "alternateId": "R1-H",
705
705
  "capGroupName": "H",
706
706
  "label": "R1"
707
707
  },
708
708
  {
709
- "capGroupSmiles": "O[*:2]",
709
+ "capGroupSMILES": "O[*:2]",
710
710
  "alternateId": "R2-OH",
711
711
  "capGroupName": "OH",
712
712
  "label": "R2"
@@ -726,13 +726,13 @@
726
726
  "naturalAnalog": "I",
727
727
  "rgroups": [
728
728
  {
729
- "capGroupSmiles": "[*:1][H]",
729
+ "capGroupSMILES": "[*:1][H]",
730
730
  "alternateId": "R1-H",
731
731
  "capGroupName": "H",
732
732
  "label": "R1"
733
733
  },
734
734
  {
735
- "capGroupSmiles": "O[*:2]",
735
+ "capGroupSMILES": "O[*:2]",
736
736
  "alternateId": "R2-OH",
737
737
  "capGroupName": "OH",
738
738
  "label": "R2"
@@ -752,19 +752,19 @@
752
752
  "naturalAnalog": "K",
753
753
  "rgroups": [
754
754
  {
755
- "capGroupSmiles": "[*:1][H]",
755
+ "capGroupSMILES": "[*:1][H]",
756
756
  "alternateId": "R1-H",
757
757
  "capGroupName": "H",
758
758
  "label": "R1"
759
759
  },
760
760
  {
761
- "capGroupSmiles": "O[*:2]",
761
+ "capGroupSMILES": "O[*:2]",
762
762
  "alternateId": "R2-OH",
763
763
  "capGroupName": "OH",
764
764
  "label": "R2"
765
765
  },
766
766
  {
767
- "capGroupSmiles": "[*:3][H]",
767
+ "capGroupSMILES": "[*:3][H]",
768
768
  "alternateId": "R3-H",
769
769
  "capGroupName": "H",
770
770
  "label": "R3"
@@ -784,13 +784,13 @@
784
784
  "naturalAnalog": "L",
785
785
  "rgroups": [
786
786
  {
787
- "capGroupSmiles": "[*:1][H]",
787
+ "capGroupSMILES": "[*:1][H]",
788
788
  "alternateId": "R1-H",
789
789
  "capGroupName": "H",
790
790
  "label": "R1"
791
791
  },
792
792
  {
793
- "capGroupSmiles": "O[*:2]",
793
+ "capGroupSMILES": "O[*:2]",
794
794
  "alternateId": "R2-OH",
795
795
  "capGroupName": "OH",
796
796
  "label": "R2"
@@ -810,13 +810,13 @@
810
810
  "naturalAnalog": "M",
811
811
  "rgroups": [
812
812
  {
813
- "capGroupSmiles": "[*:1][H]",
813
+ "capGroupSMILES": "[*:1][H]",
814
814
  "alternateId": "R1-H",
815
815
  "capGroupName": "H",
816
816
  "label": "R1"
817
817
  },
818
818
  {
819
- "capGroupSmiles": "O[*:2]",
819
+ "capGroupSMILES": "O[*:2]",
820
820
  "alternateId": "R2-OH",
821
821
  "capGroupName": "OH",
822
822
  "label": "R2"
@@ -836,13 +836,13 @@
836
836
  "naturalAnalog": "N",
837
837
  "rgroups": [
838
838
  {
839
- "capGroupSmiles": "[*:1][H]",
839
+ "capGroupSMILES": "[*:1][H]",
840
840
  "alternateId": "R1-H",
841
841
  "capGroupName": "H",
842
842
  "label": "R1"
843
843
  },
844
844
  {
845
- "capGroupSmiles": "O[*:2]",
845
+ "capGroupSMILES": "O[*:2]",
846
846
  "alternateId": "R2-OH",
847
847
  "capGroupName": "OH",
848
848
  "label": "R2"
@@ -862,13 +862,13 @@
862
862
  "naturalAnalog": "P",
863
863
  "rgroups": [
864
864
  {
865
- "capGroupSmiles": "[*:1][H]",
865
+ "capGroupSMILES": "[*:1][H]",
866
866
  "alternateId": "R1-H",
867
867
  "capGroupName": "H",
868
868
  "label": "R1"
869
869
  },
870
870
  {
871
- "capGroupSmiles": "O[*:2]",
871
+ "capGroupSMILES": "O[*:2]",
872
872
  "alternateId": "R2-OH",
873
873
  "capGroupName": "OH",
874
874
  "label": "R2"
@@ -888,13 +888,13 @@
888
888
  "naturalAnalog": "Q",
889
889
  "rgroups": [
890
890
  {
891
- "capGroupSmiles": "[*:1][H]",
891
+ "capGroupSMILES": "[*:1][H]",
892
892
  "alternateId": "R1-H",
893
893
  "capGroupName": "H",
894
894
  "label": "R1"
895
895
  },
896
896
  {
897
- "capGroupSmiles": "O[*:2]",
897
+ "capGroupSMILES": "O[*:2]",
898
898
  "alternateId": "R2-OH",
899
899
  "capGroupName": "OH",
900
900
  "label": "R2"
@@ -914,13 +914,13 @@
914
914
  "naturalAnalog": "R",
915
915
  "rgroups": [
916
916
  {
917
- "capGroupSmiles": "[*:1][H]",
917
+ "capGroupSMILES": "[*:1][H]",
918
918
  "alternateId": "R1-H",
919
919
  "capGroupName": "H",
920
920
  "label": "R1"
921
921
  },
922
922
  {
923
- "capGroupSmiles": "O[*:2]",
923
+ "capGroupSMILES": "O[*:2]",
924
924
  "alternateId": "R2-OH",
925
925
  "capGroupName": "OH",
926
926
  "label": "R2"
@@ -940,13 +940,13 @@
940
940
  "naturalAnalog": "S",
941
941
  "rgroups": [
942
942
  {
943
- "capGroupSmiles": "[*:1][H]",
943
+ "capGroupSMILES": "[*:1][H]",
944
944
  "alternateId": "R1-H",
945
945
  "capGroupName": "H",
946
946
  "label": "R1"
947
947
  },
948
948
  {
949
- "capGroupSmiles": "O[*:2]",
949
+ "capGroupSMILES": "O[*:2]",
950
950
  "alternateId": "R2-OH",
951
951
  "capGroupName": "OH",
952
952
  "label": "R2"
@@ -966,13 +966,13 @@
966
966
  "naturalAnalog": "T",
967
967
  "rgroups": [
968
968
  {
969
- "capGroupSmiles": "[*:1][H]",
969
+ "capGroupSMILES": "[*:1][H]",
970
970
  "alternateId": "R1-H",
971
971
  "capGroupName": "H",
972
972
  "label": "R1"
973
973
  },
974
974
  {
975
- "capGroupSmiles": "O[*:2]",
975
+ "capGroupSMILES": "O[*:2]",
976
976
  "alternateId": "R2-OH",
977
977
  "capGroupName": "OH",
978
978
  "label": "R2"
@@ -992,13 +992,13 @@
992
992
  "naturalAnalog": "V",
993
993
  "rgroups": [
994
994
  {
995
- "capGroupSmiles": "[*:1][H]",
995
+ "capGroupSMILES": "[*:1][H]",
996
996
  "alternateId": "R1-H",
997
997
  "capGroupName": "H",
998
998
  "label": "R1"
999
999
  },
1000
1000
  {
1001
- "capGroupSmiles": "O[*:2]",
1001
+ "capGroupSMILES": "O[*:2]",
1002
1002
  "alternateId": "R2-OH",
1003
1003
  "capGroupName": "OH",
1004
1004
  "label": "R2"
@@ -1018,13 +1018,13 @@
1018
1018
  "naturalAnalog": "W",
1019
1019
  "rgroups": [
1020
1020
  {
1021
- "capGroupSmiles": "[*:1][H]",
1021
+ "capGroupSMILES": "[*:1][H]",
1022
1022
  "alternateId": "R1-H",
1023
1023
  "capGroupName": "H",
1024
1024
  "label": "R1"
1025
1025
  },
1026
1026
  {
1027
- "capGroupSmiles": "O[*:2]",
1027
+ "capGroupSMILES": "O[*:2]",
1028
1028
  "alternateId": "R2-OH",
1029
1029
  "capGroupName": "OH",
1030
1030
  "label": "R2"
@@ -1044,13 +1044,13 @@
1044
1044
  "naturalAnalog": "Y",
1045
1045
  "rgroups": [
1046
1046
  {
1047
- "capGroupSmiles": "[*:1][H]",
1047
+ "capGroupSMILES": "[*:1][H]",
1048
1048
  "alternateId": "R1-H",
1049
1049
  "capGroupName": "H",
1050
1050
  "label": "R1"
1051
1051
  },
1052
1052
  {
1053
- "capGroupSmiles": "O[*:2]",
1053
+ "capGroupSMILES": "O[*:2]",
1054
1054
  "alternateId": "R2-OH",
1055
1055
  "capGroupName": "OH",
1056
1056
  "label": "R2"
@@ -1070,7 +1070,7 @@
1070
1070
  "naturalAnalog": "X",
1071
1071
  "rgroups": [
1072
1072
  {
1073
- "capGroupSmiles": "O[*:2]",
1073
+ "capGroupSMILES": "O[*:2]",
1074
1074
  "alternateId": "R2-OH",
1075
1075
  "capGroupName": "OH",
1076
1076
  "label": "R2"
@@ -1090,7 +1090,7 @@
1090
1090
  "naturalAnalog": "X",
1091
1091
  "rgroups": [
1092
1092
  {
1093
- "capGroupSmiles": "[*:1][H]",
1093
+ "capGroupSMILES": "[*:1][H]",
1094
1094
  "alternateId": "R1-H",
1095
1095
  "capGroupName": "H",
1096
1096
  "label": "R1"
@@ -1110,7 +1110,7 @@
1110
1110
  "naturalAnalog": "X",
1111
1111
  "rgroups": [
1112
1112
  {
1113
- "capGroupSmiles": "[*:1][H]",
1113
+ "capGroupSMILES": "[*:1][H]",
1114
1114
  "alternateId": "R1-H",
1115
1115
  "capGroupName": "H",
1116
1116
  "label": "R1"
@@ -1130,13 +1130,13 @@
1130
1130
  "naturalAnalog": "A",
1131
1131
  "rgroups": [
1132
1132
  {
1133
- "capGroupSmiles": "[*:1][H]",
1133
+ "capGroupSMILES": "[*:1][H]",
1134
1134
  "alternateId": "R1-H",
1135
1135
  "capGroupName": "H",
1136
1136
  "label": "R1"
1137
1137
  },
1138
1138
  {
1139
- "capGroupSmiles": "O[*:2]",
1139
+ "capGroupSMILES": "O[*:2]",
1140
1140
  "alternateId": "R2-OH",
1141
1141
  "capGroupName": "OH",
1142
1142
  "label": "R2"
@@ -1156,19 +1156,19 @@
1156
1156
  "naturalAnalog": "D",
1157
1157
  "rgroups": [
1158
1158
  {
1159
- "capGroupSmiles": "[*:1][H]",
1159
+ "capGroupSMILES": "[*:1][H]",
1160
1160
  "alternateId": "R1-H",
1161
1161
  "capGroupName": "H",
1162
1162
  "label": "R1"
1163
1163
  },
1164
1164
  {
1165
- "capGroupSmiles": "O[*:2]",
1165
+ "capGroupSMILES": "O[*:2]",
1166
1166
  "alternateId": "R2-OH",
1167
1167
  "capGroupName": "OH",
1168
1168
  "label": "R2"
1169
1169
  },
1170
1170
  {
1171
- "capGroupSmiles": "O[*:3]",
1171
+ "capGroupSMILES": "O[*:3]",
1172
1172
  "alternateId": "R3-OH",
1173
1173
  "capGroupName": "OH",
1174
1174
  "label": "R3"
@@ -1188,13 +1188,13 @@
1188
1188
  "naturalAnalog": "S",
1189
1189
  "rgroups": [
1190
1190
  {
1191
- "capGroupSmiles": "[*:1][H]",
1191
+ "capGroupSMILES": "[*:1][H]",
1192
1192
  "alternateId": "R1-H",
1193
1193
  "capGroupName": "H",
1194
1194
  "label": "R1"
1195
1195
  },
1196
1196
  {
1197
- "capGroupSmiles": "O[*:2]",
1197
+ "capGroupSMILES": "O[*:2]",
1198
1198
  "alternateId": "R2-OH",
1199
1199
  "capGroupName": "OH",
1200
1200
  "label": "R2"
@@ -1214,13 +1214,13 @@
1214
1214
  "naturalAnalog": "T",
1215
1215
  "rgroups": [
1216
1216
  {
1217
- "capGroupSmiles": "[*:1][H]",
1217
+ "capGroupSMILES": "[*:1][H]",
1218
1218
  "alternateId": "R1-H",
1219
1219
  "capGroupName": "H",
1220
1220
  "label": "R1"
1221
1221
  },
1222
1222
  {
1223
- "capGroupSmiles": "O[*:2]",
1223
+ "capGroupSMILES": "O[*:2]",
1224
1224
  "alternateId": "R2-OH",
1225
1225
  "capGroupName": "OH",
1226
1226
  "label": "R2"
@@ -1240,13 +1240,13 @@
1240
1240
  "naturalAnalog": "V",
1241
1241
  "rgroups": [
1242
1242
  {
1243
- "capGroupSmiles": "[*:1][H]",
1243
+ "capGroupSMILES": "[*:1][H]",
1244
1244
  "alternateId": "R1-H",
1245
1245
  "capGroupName": "H",
1246
1246
  "label": "R1"
1247
1247
  },
1248
1248
  {
1249
- "capGroupSmiles": "O[*:2]",
1249
+ "capGroupSMILES": "O[*:2]",
1250
1250
  "alternateId": "R2-OH",
1251
1251
  "capGroupName": "OH",
1252
1252
  "label": "R2"
@@ -1266,13 +1266,13 @@
1266
1266
  "naturalAnalog": "Y",
1267
1267
  "rgroups": [
1268
1268
  {
1269
- "capGroupSmiles": "[*:1][H]",
1269
+ "capGroupSMILES": "[*:1][H]",
1270
1270
  "alternateId": "R1-H",
1271
1271
  "capGroupName": "H",
1272
1272
  "label": "R1"
1273
1273
  },
1274
1274
  {
1275
- "capGroupSmiles": "O[*:2]",
1275
+ "capGroupSMILES": "O[*:2]",
1276
1276
  "alternateId": "R2-OH",
1277
1277
  "capGroupName": "OH",
1278
1278
  "label": "R2"
@@ -1292,19 +1292,19 @@
1292
1292
  "naturalAnalog": "E",
1293
1293
  "rgroups": [
1294
1294
  {
1295
- "capGroupSmiles": "[*:1][H]",
1295
+ "capGroupSMILES": "[*:1][H]",
1296
1296
  "alternateId": "R1-H",
1297
1297
  "capGroupName": "H",
1298
1298
  "label": "R1"
1299
1299
  },
1300
1300
  {
1301
- "capGroupSmiles": "O[*:2]",
1301
+ "capGroupSMILES": "O[*:2]",
1302
1302
  "alternateId": "R2-OH",
1303
1303
  "capGroupName": "OH",
1304
1304
  "label": "R2"
1305
1305
  },
1306
1306
  {
1307
- "capGroupSmiles": "O[*:3]",
1307
+ "capGroupSMILES": "O[*:3]",
1308
1308
  "alternateId": "R3-OH",
1309
1309
  "capGroupName": "OH",
1310
1310
  "label": "R3"
@@ -1324,13 +1324,13 @@
1324
1324
  "naturalAnalog": "G",
1325
1325
  "rgroups": [
1326
1326
  {
1327
- "capGroupSmiles": "[*:1][H]",
1327
+ "capGroupSMILES": "[*:1][H]",
1328
1328
  "alternateId": "R1-H",
1329
1329
  "capGroupName": "H",
1330
1330
  "label": "R1"
1331
1331
  },
1332
1332
  {
1333
- "capGroupSmiles": "O[*:2]",
1333
+ "capGroupSMILES": "O[*:2]",
1334
1334
  "alternateId": "R2-OH",
1335
1335
  "capGroupName": "OH",
1336
1336
  "label": "R2"
@@ -1350,13 +1350,13 @@
1350
1350
  "naturalAnalog": "I",
1351
1351
  "rgroups": [
1352
1352
  {
1353
- "capGroupSmiles": "[*:1][H]",
1353
+ "capGroupSMILES": "[*:1][H]",
1354
1354
  "alternateId": "R1-H",
1355
1355
  "capGroupName": "H",
1356
1356
  "label": "R1"
1357
1357
  },
1358
1358
  {
1359
- "capGroupSmiles": "O[*:2]",
1359
+ "capGroupSMILES": "O[*:2]",
1360
1360
  "alternateId": "R2-OH",
1361
1361
  "capGroupName": "OH",
1362
1362
  "label": "R2"
@@ -1376,19 +1376,19 @@
1376
1376
  "naturalAnalog": "K",
1377
1377
  "rgroups": [
1378
1378
  {
1379
- "capGroupSmiles": "[*:1][H]",
1379
+ "capGroupSMILES": "[*:1][H]",
1380
1380
  "alternateId": "R1-H",
1381
1381
  "capGroupName": "H",
1382
1382
  "label": "R1"
1383
1383
  },
1384
1384
  {
1385
- "capGroupSmiles": "O[*:2]",
1385
+ "capGroupSMILES": "O[*:2]",
1386
1386
  "alternateId": "R2-OH",
1387
1387
  "capGroupName": "OH",
1388
1388
  "label": "R2"
1389
1389
  },
1390
1390
  {
1391
- "capGroupSmiles": "[*:3][H]",
1391
+ "capGroupSMILES": "[*:3][H]",
1392
1392
  "alternateId": "R3-H",
1393
1393
  "capGroupName": "H",
1394
1394
  "label": "R3"
@@ -1408,13 +1408,13 @@
1408
1408
  "naturalAnalog": "M",
1409
1409
  "rgroups": [
1410
1410
  {
1411
- "capGroupSmiles": "[*:1][H]",
1411
+ "capGroupSMILES": "[*:1][H]",
1412
1412
  "alternateId": "R1-H",
1413
1413
  "capGroupName": "H",
1414
1414
  "label": "R1"
1415
1415
  },
1416
1416
  {
1417
- "capGroupSmiles": "O[*:2]",
1417
+ "capGroupSMILES": "O[*:2]",
1418
1418
  "alternateId": "R2-OH",
1419
1419
  "capGroupName": "OH",
1420
1420
  "label": "R2"
@@ -1434,13 +1434,13 @@
1434
1434
  "naturalAnalog": "N",
1435
1435
  "rgroups": [
1436
1436
  {
1437
- "capGroupSmiles": "[*:1][H]",
1437
+ "capGroupSMILES": "[*:1][H]",
1438
1438
  "alternateId": "R1-H",
1439
1439
  "capGroupName": "H",
1440
1440
  "label": "R1"
1441
1441
  },
1442
1442
  {
1443
- "capGroupSmiles": "O[*:2]",
1443
+ "capGroupSMILES": "O[*:2]",
1444
1444
  "alternateId": "R2-OH",
1445
1445
  "capGroupName": "OH",
1446
1446
  "label": "R2"
@@ -1460,13 +1460,13 @@
1460
1460
  "naturalAnalog": "Q",
1461
1461
  "rgroups": [
1462
1462
  {
1463
- "capGroupSmiles": "[*:1][H]",
1463
+ "capGroupSMILES": "[*:1][H]",
1464
1464
  "alternateId": "R1-H",
1465
1465
  "capGroupName": "H",
1466
1466
  "label": "R1"
1467
1467
  },
1468
1468
  {
1469
- "capGroupSmiles": "O[*:2]",
1469
+ "capGroupSMILES": "O[*:2]",
1470
1470
  "alternateId": "R2-OH",
1471
1471
  "capGroupName": "OH",
1472
1472
  "label": "R2"
@@ -1486,19 +1486,19 @@
1486
1486
  "naturalAnalog": "C",
1487
1487
  "rgroups": [
1488
1488
  {
1489
- "capGroupSmiles": "[*:1][H]",
1489
+ "capGroupSMILES": "[*:1][H]",
1490
1490
  "alternateId": "R1-H",
1491
1491
  "capGroupName": "H",
1492
1492
  "label": "R1"
1493
1493
  },
1494
1494
  {
1495
- "capGroupSmiles": "O[*:2]",
1495
+ "capGroupSMILES": "O[*:2]",
1496
1496
  "alternateId": "R2-OH",
1497
1497
  "capGroupName": "OH",
1498
1498
  "label": "R2"
1499
1499
  },
1500
1500
  {
1501
- "capGroupSmiles": "[*:3][H]",
1501
+ "capGroupSMILES": "[*:3][H]",
1502
1502
  "alternateId": "R3-H",
1503
1503
  "capGroupName": "H",
1504
1504
  "label": "R3"
@@ -1518,13 +1518,13 @@
1518
1518
  "naturalAnalog": "R",
1519
1519
  "rgroups": [
1520
1520
  {
1521
- "capGroupSmiles": "[*:1][H]",
1521
+ "capGroupSMILES": "[*:1][H]",
1522
1522
  "alternateId": "R1-H",
1523
1523
  "capGroupName": "H",
1524
1524
  "label": "R1"
1525
1525
  },
1526
1526
  {
1527
- "capGroupSmiles": "O[*:2]",
1527
+ "capGroupSMILES": "O[*:2]",
1528
1528
  "alternateId": "R2-OH",
1529
1529
  "capGroupName": "OH",
1530
1530
  "label": "R2"
@@ -1544,13 +1544,13 @@
1544
1544
  "naturalAnalog": "W",
1545
1545
  "rgroups": [
1546
1546
  {
1547
- "capGroupSmiles": "[*:1][H]",
1547
+ "capGroupSMILES": "[*:1][H]",
1548
1548
  "alternateId": "R1-H",
1549
1549
  "capGroupName": "H",
1550
1550
  "label": "R1"
1551
1551
  },
1552
1552
  {
1553
- "capGroupSmiles": "O[*:2]",
1553
+ "capGroupSMILES": "O[*:2]",
1554
1554
  "alternateId": "R2-OH",
1555
1555
  "capGroupName": "OH",
1556
1556
  "label": "R2"
@@ -1570,13 +1570,13 @@
1570
1570
  "naturalAnalog": "F",
1571
1571
  "rgroups": [
1572
1572
  {
1573
- "capGroupSmiles": "[*:1][H]",
1573
+ "capGroupSMILES": "[*:1][H]",
1574
1574
  "alternateId": "R1-H",
1575
1575
  "capGroupName": "H",
1576
1576
  "label": "R1"
1577
1577
  },
1578
1578
  {
1579
- "capGroupSmiles": "O[*:2]",
1579
+ "capGroupSMILES": "O[*:2]",
1580
1580
  "alternateId": "R2-OH",
1581
1581
  "capGroupName": "OH",
1582
1582
  "label": "R2"
@@ -1596,13 +1596,13 @@
1596
1596
  "naturalAnalog": "H",
1597
1597
  "rgroups": [
1598
1598
  {
1599
- "capGroupSmiles": "[*:1][H]",
1599
+ "capGroupSMILES": "[*:1][H]",
1600
1600
  "alternateId": "R1-H",
1601
1601
  "capGroupName": "H",
1602
1602
  "label": "R1"
1603
1603
  },
1604
1604
  {
1605
- "capGroupSmiles": "O[*:2]",
1605
+ "capGroupSMILES": "O[*:2]",
1606
1606
  "alternateId": "R2-OH",
1607
1607
  "capGroupName": "OH",
1608
1608
  "label": "R2"
@@ -1622,13 +1622,13 @@
1622
1622
  "naturalAnalog": "L",
1623
1623
  "rgroups": [
1624
1624
  {
1625
- "capGroupSmiles": "[*:1][H]",
1625
+ "capGroupSMILES": "[*:1][H]",
1626
1626
  "alternateId": "R1-H",
1627
1627
  "capGroupName": "H",
1628
1628
  "label": "R1"
1629
1629
  },
1630
1630
  {
1631
- "capGroupSmiles": "O[*:2]",
1631
+ "capGroupSMILES": "O[*:2]",
1632
1632
  "alternateId": "R2-OH",
1633
1633
  "capGroupName": "OH",
1634
1634
  "label": "R2"
@@ -1648,13 +1648,13 @@
1648
1648
  "naturalAnalog": "L",
1649
1649
  "rgroups": [
1650
1650
  {
1651
- "capGroupSmiles": "[*:1][H]",
1651
+ "capGroupSMILES": "[*:1][H]",
1652
1652
  "alternateId": "R1-H",
1653
1653
  "capGroupName": "H",
1654
1654
  "label": "R1"
1655
1655
  },
1656
1656
  {
1657
- "capGroupSmiles": "O[*:2]",
1657
+ "capGroupSMILES": "O[*:2]",
1658
1658
  "alternateId": "R2-OH",
1659
1659
  "capGroupName": "OH",
1660
1660
  "label": "R2"
@@ -1674,13 +1674,13 @@
1674
1674
  "naturalAnalog": "V",
1675
1675
  "rgroups": [
1676
1676
  {
1677
- "capGroupSmiles": "[*:1][H]",
1677
+ "capGroupSMILES": "[*:1][H]",
1678
1678
  "alternateId": "R1-H",
1679
1679
  "capGroupName": "H",
1680
1680
  "label": "R1"
1681
1681
  },
1682
1682
  {
1683
- "capGroupSmiles": "O[*:2]",
1683
+ "capGroupSMILES": "O[*:2]",
1684
1684
  "alternateId": "R2-OH",
1685
1685
  "capGroupName": "OH",
1686
1686
  "label": "R2"
@@ -1700,19 +1700,19 @@
1700
1700
  "naturalAnalog": "K",
1701
1701
  "rgroups": [
1702
1702
  {
1703
- "capGroupSmiles": "[*:1][H]",
1703
+ "capGroupSMILES": "[*:1][H]",
1704
1704
  "alternateId": "R1-H",
1705
1705
  "capGroupName": "H",
1706
1706
  "label": "R1"
1707
1707
  },
1708
1708
  {
1709
- "capGroupSmiles": "O[*:2]",
1709
+ "capGroupSMILES": "O[*:2]",
1710
1710
  "alternateId": "R2-OH",
1711
1711
  "capGroupName": "OH",
1712
1712
  "label": "R2"
1713
1713
  },
1714
1714
  {
1715
- "capGroupSmiles": "[*:3][H]",
1715
+ "capGroupSMILES": "[*:3][H]",
1716
1716
  "alternateId": "R3-H",
1717
1717
  "capGroupName": "H",
1718
1718
  "label": "R3"
@@ -1732,13 +1732,13 @@
1732
1732
  "naturalAnalog": "V",
1733
1733
  "rgroups": [
1734
1734
  {
1735
- "capGroupSmiles": "[*:1][H]",
1735
+ "capGroupSMILES": "[*:1][H]",
1736
1736
  "alternateId": "R1-H",
1737
1737
  "capGroupName": "H",
1738
1738
  "label": "R1"
1739
1739
  },
1740
1740
  {
1741
- "capGroupSmiles": "O[*:2]",
1741
+ "capGroupSMILES": "O[*:2]",
1742
1742
  "alternateId": "R2-OH",
1743
1743
  "capGroupName": "OH",
1744
1744
  "label": "R2"
@@ -1758,13 +1758,13 @@
1758
1758
  "naturalAnalog": "I",
1759
1759
  "rgroups": [
1760
1760
  {
1761
- "capGroupSmiles": "[*:1][H]",
1761
+ "capGroupSMILES": "[*:1][H]",
1762
1762
  "alternateId": "R1-H",
1763
1763
  "capGroupName": "H",
1764
1764
  "label": "R1"
1765
1765
  },
1766
1766
  {
1767
- "capGroupSmiles": "O[*:2]",
1767
+ "capGroupSMILES": "O[*:2]",
1768
1768
  "alternateId": "R2-OH",
1769
1769
  "capGroupName": "OH",
1770
1770
  "label": "R2"
@@ -1784,19 +1784,19 @@
1784
1784
  "naturalAnalog": "E",
1785
1785
  "rgroups": [
1786
1786
  {
1787
- "capGroupSmiles": "[*:1][H]",
1787
+ "capGroupSMILES": "[*:1][H]",
1788
1788
  "alternateId": "R1-H",
1789
1789
  "capGroupName": "H",
1790
1790
  "label": "R1"
1791
1791
  },
1792
1792
  {
1793
- "capGroupSmiles": "O[*:2]",
1793
+ "capGroupSMILES": "O[*:2]",
1794
1794
  "alternateId": "R2-OH",
1795
1795
  "capGroupName": "OH",
1796
1796
  "label": "R2"
1797
1797
  },
1798
1798
  {
1799
- "capGroupSmiles": "O[*:3]",
1799
+ "capGroupSMILES": "O[*:3]",
1800
1800
  "alternateId": "R3-OH",
1801
1801
  "capGroupName": "OH",
1802
1802
  "label": "R3"
@@ -1816,19 +1816,19 @@
1816
1816
  "naturalAnalog": "C",
1817
1817
  "rgroups": [
1818
1818
  {
1819
- "capGroupSmiles": "[*:1][H]",
1819
+ "capGroupSMILES": "[*:1][H]",
1820
1820
  "alternateId": "R1-H",
1821
1821
  "capGroupName": "H",
1822
1822
  "label": "R1"
1823
1823
  },
1824
1824
  {
1825
- "capGroupSmiles": "O[*:2]",
1825
+ "capGroupSMILES": "O[*:2]",
1826
1826
  "alternateId": "R2-OH",
1827
1827
  "capGroupName": "OH",
1828
1828
  "label": "R2"
1829
1829
  },
1830
1830
  {
1831
- "capGroupSmiles": "[*:3][H]",
1831
+ "capGroupSMILES": "[*:3][H]",
1832
1832
  "alternateId": "R3-H",
1833
1833
  "capGroupName": "H",
1834
1834
  "label": "R3"
@@ -1848,13 +1848,13 @@
1848
1848
  "naturalAnalog": "S",
1849
1849
  "rgroups": [
1850
1850
  {
1851
- "capGroupSmiles": "[*:1][H]",
1851
+ "capGroupSMILES": "[*:1][H]",
1852
1852
  "alternateId": "R1-H",
1853
1853
  "capGroupName": "H",
1854
1854
  "label": "R1"
1855
1855
  },
1856
1856
  {
1857
- "capGroupSmiles": "O[*:2]",
1857
+ "capGroupSMILES": "O[*:2]",
1858
1858
  "alternateId": "R2-OH",
1859
1859
  "capGroupName": "OH",
1860
1860
  "label": "R2"
@@ -1874,13 +1874,13 @@
1874
1874
  "naturalAnalog": "P",
1875
1875
  "rgroups": [
1876
1876
  {
1877
- "capGroupSmiles": "[*:1][H]",
1877
+ "capGroupSMILES": "[*:1][H]",
1878
1878
  "alternateId": "R1-H",
1879
1879
  "capGroupName": "H",
1880
1880
  "label": "R1"
1881
1881
  },
1882
1882
  {
1883
- "capGroupSmiles": "O[*:2]",
1883
+ "capGroupSMILES": "O[*:2]",
1884
1884
  "alternateId": "R2-OH",
1885
1885
  "capGroupName": "OH",
1886
1886
  "label": "R2"
@@ -1900,19 +1900,19 @@
1900
1900
  "naturalAnalog": "E",
1901
1901
  "rgroups": [
1902
1902
  {
1903
- "capGroupSmiles": "[*:1][H]",
1903
+ "capGroupSMILES": "[*:1][H]",
1904
1904
  "alternateId": "R1-H",
1905
1905
  "capGroupName": "H",
1906
1906
  "label": "R1"
1907
1907
  },
1908
1908
  {
1909
- "capGroupSmiles": "O[*:2]",
1909
+ "capGroupSMILES": "O[*:2]",
1910
1910
  "alternateId": "R2-OH",
1911
1911
  "capGroupName": "OH",
1912
1912
  "label": "R2"
1913
1913
  },
1914
1914
  {
1915
- "capGroupSmiles": "O[*:3]",
1915
+ "capGroupSMILES": "O[*:3]",
1916
1916
  "alternateId": "R3-OH",
1917
1917
  "capGroupName": "OH",
1918
1918
  "label": "R3"
@@ -1932,13 +1932,13 @@
1932
1932
  "naturalAnalog": "L",
1933
1933
  "rgroups": [
1934
1934
  {
1935
- "capGroupSmiles": "[*:1][H]",
1935
+ "capGroupSMILES": "[*:1][H]",
1936
1936
  "alternateId": "R1-H",
1937
1937
  "capGroupName": "H",
1938
1938
  "label": "R1"
1939
1939
  },
1940
1940
  {
1941
- "capGroupSmiles": "O[*:2]",
1941
+ "capGroupSMILES": "O[*:2]",
1942
1942
  "alternateId": "R2-OH",
1943
1943
  "capGroupName": "OH",
1944
1944
  "label": "R2"
@@ -1958,13 +1958,13 @@
1958
1958
  "naturalAnalog": "F",
1959
1959
  "rgroups": [
1960
1960
  {
1961
- "capGroupSmiles": "[*:1][H]",
1961
+ "capGroupSMILES": "[*:1][H]",
1962
1962
  "alternateId": "R1-H",
1963
1963
  "capGroupName": "H",
1964
1964
  "label": "R1"
1965
1965
  },
1966
1966
  {
1967
- "capGroupSmiles": "O[*:2]",
1967
+ "capGroupSMILES": "O[*:2]",
1968
1968
  "alternateId": "R2-OH",
1969
1969
  "capGroupName": "OH",
1970
1970
  "label": "R2"
@@ -1984,13 +1984,13 @@
1984
1984
  "naturalAnalog": "P",
1985
1985
  "rgroups": [
1986
1986
  {
1987
- "capGroupSmiles": "[*:1][H]",
1987
+ "capGroupSMILES": "[*:1][H]",
1988
1988
  "alternateId": "R1-H",
1989
1989
  "capGroupName": "H",
1990
1990
  "label": "R1"
1991
1991
  },
1992
1992
  {
1993
- "capGroupSmiles": "O[*:2]",
1993
+ "capGroupSMILES": "O[*:2]",
1994
1994
  "alternateId": "R2-OH",
1995
1995
  "capGroupName": "OH",
1996
1996
  "label": "R2"
@@ -2010,13 +2010,13 @@
2010
2010
  "naturalAnalog": "V",
2011
2011
  "rgroups": [
2012
2012
  {
2013
- "capGroupSmiles": "[*:1][H]",
2013
+ "capGroupSMILES": "[*:1][H]",
2014
2014
  "alternateId": "R1-H",
2015
2015
  "capGroupName": "H",
2016
2016
  "label": "R1"
2017
2017
  },
2018
2018
  {
2019
- "capGroupSmiles": "O[*:2]",
2019
+ "capGroupSMILES": "O[*:2]",
2020
2020
  "alternateId": "R2-OH",
2021
2021
  "capGroupName": "OH",
2022
2022
  "label": "R2"
@@ -2036,19 +2036,19 @@
2036
2036
  "naturalAnalog": "K",
2037
2037
  "rgroups": [
2038
2038
  {
2039
- "capGroupSmiles": "[*:1][H]",
2039
+ "capGroupSMILES": "[*:1][H]",
2040
2040
  "alternateId": "R1-H",
2041
2041
  "capGroupName": "H",
2042
2042
  "label": "R1"
2043
2043
  },
2044
2044
  {
2045
- "capGroupSmiles": "O[*:2]",
2045
+ "capGroupSMILES": "O[*:2]",
2046
2046
  "alternateId": "R2-OH",
2047
2047
  "capGroupName": "OH",
2048
2048
  "label": "R2"
2049
2049
  },
2050
2050
  {
2051
- "capGroupSmiles": "[*:3][H]",
2051
+ "capGroupSMILES": "[*:3][H]",
2052
2052
  "alternateId": "R3-H",
2053
2053
  "capGroupName": "H",
2054
2054
  "label": "R3"
@@ -2068,13 +2068,13 @@
2068
2068
  "naturalAnalog": "E",
2069
2069
  "rgroups": [
2070
2070
  {
2071
- "capGroupSmiles": "[*:1][H]",
2071
+ "capGroupSMILES": "[*:1][H]",
2072
2072
  "alternateId": "R1-H",
2073
2073
  "capGroupName": "H",
2074
2074
  "label": "R1"
2075
2075
  },
2076
2076
  {
2077
- "capGroupSmiles": "O[*:2]",
2077
+ "capGroupSMILES": "O[*:2]",
2078
2078
  "alternateId": "R2-OH",
2079
2079
  "capGroupName": "OH",
2080
2080
  "label": "R2"
@@ -2094,7 +2094,7 @@
2094
2094
  "naturalAnalog": "E",
2095
2095
  "rgroups": [
2096
2096
  {
2097
- "capGroupSmiles": "O[*:2]",
2097
+ "capGroupSMILES": "O[*:2]",
2098
2098
  "alternateId": "R2-OH",
2099
2099
  "capGroupName": "OH",
2100
2100
  "label": "R2"
@@ -2114,13 +2114,13 @@
2114
2114
  "naturalAnalog": "F",
2115
2115
  "rgroups": [
2116
2116
  {
2117
- "capGroupSmiles": "[*:1][H]",
2117
+ "capGroupSMILES": "[*:1][H]",
2118
2118
  "alternateId": "R1-H",
2119
2119
  "capGroupName": "H",
2120
2120
  "label": "R1"
2121
2121
  },
2122
2122
  {
2123
- "capGroupSmiles": "O[*:2]",
2123
+ "capGroupSMILES": "O[*:2]",
2124
2124
  "alternateId": "R2-OH",
2125
2125
  "capGroupName": "OH",
2126
2126
  "label": "R2"
@@ -2140,13 +2140,13 @@
2140
2140
  "naturalAnalog": "F",
2141
2141
  "rgroups": [
2142
2142
  {
2143
- "capGroupSmiles": "[*:1][H]",
2143
+ "capGroupSMILES": "[*:1][H]",
2144
2144
  "alternateId": "R1-H",
2145
2145
  "capGroupName": "H",
2146
2146
  "label": "R1"
2147
2147
  },
2148
2148
  {
2149
- "capGroupSmiles": "O[*:2]",
2149
+ "capGroupSMILES": "O[*:2]",
2150
2150
  "alternateId": "R2-OH",
2151
2151
  "capGroupName": "OH",
2152
2152
  "label": "R2"
@@ -2166,13 +2166,13 @@
2166
2166
  "naturalAnalog": "F",
2167
2167
  "rgroups": [
2168
2168
  {
2169
- "capGroupSmiles": "[*:1][H]",
2169
+ "capGroupSMILES": "[*:1][H]",
2170
2170
  "alternateId": "R1-H",
2171
2171
  "capGroupName": "H",
2172
2172
  "label": "R1"
2173
2173
  },
2174
2174
  {
2175
- "capGroupSmiles": "O[*:2]",
2175
+ "capGroupSMILES": "O[*:2]",
2176
2176
  "alternateId": "R2-OH",
2177
2177
  "capGroupName": "OH",
2178
2178
  "label": "R2"
@@ -2192,13 +2192,13 @@
2192
2192
  "naturalAnalog": "G",
2193
2193
  "rgroups": [
2194
2194
  {
2195
- "capGroupSmiles": "[*:1][H]",
2195
+ "capGroupSMILES": "[*:1][H]",
2196
2196
  "alternateId": "R1-H",
2197
2197
  "capGroupName": "H",
2198
2198
  "label": "R1"
2199
2199
  },
2200
2200
  {
2201
- "capGroupSmiles": "O[*:2]",
2201
+ "capGroupSMILES": "O[*:2]",
2202
2202
  "alternateId": "R2-OH",
2203
2203
  "capGroupName": "OH",
2204
2204
  "label": "R2"
@@ -2218,13 +2218,13 @@
2218
2218
  "naturalAnalog": "S",
2219
2219
  "rgroups": [
2220
2220
  {
2221
- "capGroupSmiles": "[*:1][H]",
2221
+ "capGroupSMILES": "[*:1][H]",
2222
2222
  "alternateId": "R1-H",
2223
2223
  "capGroupName": "H",
2224
2224
  "label": "R1"
2225
2225
  },
2226
2226
  {
2227
- "capGroupSmiles": "O[*:2]",
2227
+ "capGroupSMILES": "O[*:2]",
2228
2228
  "alternateId": "R2-OH",
2229
2229
  "capGroupName": "OH",
2230
2230
  "label": "R2"
@@ -2244,13 +2244,13 @@
2244
2244
  "naturalAnalog": "Y",
2245
2245
  "rgroups": [
2246
2246
  {
2247
- "capGroupSmiles": "[*:1][H]",
2247
+ "capGroupSMILES": "[*:1][H]",
2248
2248
  "alternateId": "R1-H",
2249
2249
  "capGroupName": "H",
2250
2250
  "label": "R1"
2251
2251
  },
2252
2252
  {
2253
- "capGroupSmiles": "O[*:2]",
2253
+ "capGroupSMILES": "O[*:2]",
2254
2254
  "alternateId": "R2-OH",
2255
2255
  "capGroupName": "OH",
2256
2256
  "label": "R2"
@@ -2270,13 +2270,13 @@
2270
2270
  "naturalAnalog": "A",
2271
2271
  "rgroups": [
2272
2272
  {
2273
- "capGroupSmiles": "[*:1][H]",
2273
+ "capGroupSMILES": "[*:1][H]",
2274
2274
  "alternateId": "R1-H",
2275
2275
  "capGroupName": "H",
2276
2276
  "label": "R1"
2277
2277
  },
2278
2278
  {
2279
- "capGroupSmiles": "O[*:2]",
2279
+ "capGroupSMILES": "O[*:2]",
2280
2280
  "alternateId": "R2-OH",
2281
2281
  "capGroupName": "OH",
2282
2282
  "label": "R2"
@@ -2296,13 +2296,13 @@
2296
2296
  "naturalAnalog": "A",
2297
2297
  "rgroups": [
2298
2298
  {
2299
- "capGroupSmiles": "[*:1][H]",
2299
+ "capGroupSMILES": "[*:1][H]",
2300
2300
  "alternateId": "R1-H",
2301
2301
  "capGroupName": "H",
2302
2302
  "label": "R1"
2303
2303
  },
2304
2304
  {
2305
- "capGroupSmiles": "O[*:2]",
2305
+ "capGroupSMILES": "O[*:2]",
2306
2306
  "alternateId": "R2-OH",
2307
2307
  "capGroupName": "OH",
2308
2308
  "label": "R2"
@@ -2322,13 +2322,13 @@
2322
2322
  "naturalAnalog": "A",
2323
2323
  "rgroups": [
2324
2324
  {
2325
- "capGroupSmiles": "[*:1][H]",
2325
+ "capGroupSMILES": "[*:1][H]",
2326
2326
  "alternateId": "R1-H",
2327
2327
  "capGroupName": "H",
2328
2328
  "label": "R1"
2329
2329
  },
2330
2330
  {
2331
- "capGroupSmiles": "O[*:2]",
2331
+ "capGroupSMILES": "O[*:2]",
2332
2332
  "alternateId": "R2-OH",
2333
2333
  "capGroupName": "OH",
2334
2334
  "label": "R2"
@@ -2348,13 +2348,13 @@
2348
2348
  "naturalAnalog": "K",
2349
2349
  "rgroups": [
2350
2350
  {
2351
- "capGroupSmiles": "[*:1][H]",
2351
+ "capGroupSMILES": "[*:1][H]",
2352
2352
  "alternateId": "R1-H",
2353
2353
  "capGroupName": "H",
2354
2354
  "label": "R1"
2355
2355
  },
2356
2356
  {
2357
- "capGroupSmiles": "O[*:2]",
2357
+ "capGroupSMILES": "O[*:2]",
2358
2358
  "alternateId": "R2-OH",
2359
2359
  "capGroupName": "OH",
2360
2360
  "label": "R2"
@@ -2374,13 +2374,13 @@
2374
2374
  "naturalAnalog": "T",
2375
2375
  "rgroups": [
2376
2376
  {
2377
- "capGroupSmiles": "[*:1][H]",
2377
+ "capGroupSMILES": "[*:1][H]",
2378
2378
  "alternateId": "R1-H",
2379
2379
  "capGroupName": "H",
2380
2380
  "label": "R1"
2381
2381
  },
2382
2382
  {
2383
- "capGroupSmiles": "O[*:2]",
2383
+ "capGroupSMILES": "O[*:2]",
2384
2384
  "alternateId": "R2-OH",
2385
2385
  "capGroupName": "OH",
2386
2386
  "label": "R2"
@@ -2400,13 +2400,13 @@
2400
2400
  "naturalAnalog": "A",
2401
2401
  "rgroups": [
2402
2402
  {
2403
- "capGroupSmiles": "[*:1][H]",
2403
+ "capGroupSMILES": "[*:1][H]",
2404
2404
  "alternateId": "R1-H",
2405
2405
  "capGroupName": "H",
2406
2406
  "label": "R1"
2407
2407
  },
2408
2408
  {
2409
- "capGroupSmiles": "O[*:2]",
2409
+ "capGroupSMILES": "O[*:2]",
2410
2410
  "alternateId": "R2-OH",
2411
2411
  "capGroupName": "OH",
2412
2412
  "label": "R2"
@@ -2426,13 +2426,13 @@
2426
2426
  "naturalAnalog": "A",
2427
2427
  "rgroups": [
2428
2428
  {
2429
- "capGroupSmiles": "[*:1][H]",
2429
+ "capGroupSMILES": "[*:1][H]",
2430
2430
  "alternateId": "R1-H",
2431
2431
  "capGroupName": "H",
2432
2432
  "label": "R1"
2433
2433
  },
2434
2434
  {
2435
- "capGroupSmiles": "O[*:2]",
2435
+ "capGroupSMILES": "O[*:2]",
2436
2436
  "alternateId": "R2-OH",
2437
2437
  "capGroupName": "OH",
2438
2438
  "label": "R2"
@@ -2452,13 +2452,13 @@
2452
2452
  "naturalAnalog": "P",
2453
2453
  "rgroups": [
2454
2454
  {
2455
- "capGroupSmiles": "[*:1][H]",
2455
+ "capGroupSMILES": "[*:1][H]",
2456
2456
  "alternateId": "R1-H",
2457
2457
  "capGroupName": "H",
2458
2458
  "label": "R1"
2459
2459
  },
2460
2460
  {
2461
- "capGroupSmiles": "O[*:2]",
2461
+ "capGroupSMILES": "O[*:2]",
2462
2462
  "alternateId": "R2-OH",
2463
2463
  "capGroupName": "OH",
2464
2464
  "label": "R2"
@@ -2478,13 +2478,13 @@
2478
2478
  "naturalAnalog": "I",
2479
2479
  "rgroups": [
2480
2480
  {
2481
- "capGroupSmiles": "[*:1][H]",
2481
+ "capGroupSMILES": "[*:1][H]",
2482
2482
  "alternateId": "R1-H",
2483
2483
  "capGroupName": "H",
2484
2484
  "label": "R1"
2485
2485
  },
2486
2486
  {
2487
- "capGroupSmiles": "O[*:2]",
2487
+ "capGroupSMILES": "O[*:2]",
2488
2488
  "alternateId": "R2-OH",
2489
2489
  "capGroupName": "OH",
2490
2490
  "label": "R2"
@@ -2504,13 +2504,13 @@
2504
2504
  "naturalAnalog": "G",
2505
2505
  "rgroups": [
2506
2506
  {
2507
- "capGroupSmiles": "[*:1][H]",
2507
+ "capGroupSMILES": "[*:1][H]",
2508
2508
  "alternateId": "R1-H",
2509
2509
  "capGroupName": "H",
2510
2510
  "label": "R1"
2511
2511
  },
2512
2512
  {
2513
- "capGroupSmiles": "O[*:2]",
2513
+ "capGroupSMILES": "O[*:2]",
2514
2514
  "alternateId": "R2-OH",
2515
2515
  "capGroupName": "OH",
2516
2516
  "label": "R2"
@@ -2530,13 +2530,13 @@
2530
2530
  "naturalAnalog": "S",
2531
2531
  "rgroups": [
2532
2532
  {
2533
- "capGroupSmiles": "[*:1][H]",
2533
+ "capGroupSMILES": "[*:1][H]",
2534
2534
  "alternateId": "R1-H",
2535
2535
  "capGroupName": "H",
2536
2536
  "label": "R1"
2537
2537
  },
2538
2538
  {
2539
- "capGroupSmiles": "O[*:2]",
2539
+ "capGroupSMILES": "O[*:2]",
2540
2540
  "alternateId": "R2-OH",
2541
2541
  "capGroupName": "OH",
2542
2542
  "label": "R2"
@@ -2556,13 +2556,13 @@
2556
2556
  "naturalAnalog": "A",
2557
2557
  "rgroups": [
2558
2558
  {
2559
- "capGroupSmiles": "[*:1][H]",
2559
+ "capGroupSMILES": "[*:1][H]",
2560
2560
  "alternateId": "R1-H",
2561
2561
  "capGroupName": "H",
2562
2562
  "label": "R1"
2563
2563
  },
2564
2564
  {
2565
- "capGroupSmiles": "O[*:2]",
2565
+ "capGroupSMILES": "O[*:2]",
2566
2566
  "alternateId": "R2-OH",
2567
2567
  "capGroupName": "OH",
2568
2568
  "label": "R2"
@@ -2582,13 +2582,13 @@
2582
2582
  "naturalAnalog": "K",
2583
2583
  "rgroups": [
2584
2584
  {
2585
- "capGroupSmiles": "[*:1][H]",
2585
+ "capGroupSMILES": "[*:1][H]",
2586
2586
  "alternateId": "R1-H",
2587
2587
  "capGroupName": "H",
2588
2588
  "label": "R1"
2589
2589
  },
2590
2590
  {
2591
- "capGroupSmiles": "O[*:2]",
2591
+ "capGroupSMILES": "O[*:2]",
2592
2592
  "alternateId": "R2-OH",
2593
2593
  "capGroupName": "OH",
2594
2594
  "label": "R2"
@@ -2608,19 +2608,19 @@
2608
2608
  "naturalAnalog": "V",
2609
2609
  "rgroups": [
2610
2610
  {
2611
- "capGroupSmiles": "[*:1][H]",
2611
+ "capGroupSMILES": "[*:1][H]",
2612
2612
  "alternateId": "R1-H",
2613
2613
  "capGroupName": "H",
2614
2614
  "label": "R1"
2615
2615
  },
2616
2616
  {
2617
- "capGroupSmiles": "O[*:2]",
2617
+ "capGroupSMILES": "O[*:2]",
2618
2618
  "alternateId": "R2-OH",
2619
2619
  "capGroupName": "OH",
2620
2620
  "label": "R2"
2621
2621
  },
2622
2622
  {
2623
- "capGroupSmiles": "[*:3][H]",
2623
+ "capGroupSMILES": "[*:3][H]",
2624
2624
  "alternateId": "R3-H",
2625
2625
  "capGroupName": "H",
2626
2626
  "label": "R3"
@@ -2640,13 +2640,13 @@
2640
2640
  "naturalAnalog": "F",
2641
2641
  "rgroups": [
2642
2642
  {
2643
- "capGroupSmiles": "[*:1][H]",
2643
+ "capGroupSMILES": "[*:1][H]",
2644
2644
  "alternateId": "R1-H",
2645
2645
  "capGroupName": "H",
2646
2646
  "label": "R1"
2647
2647
  },
2648
2648
  {
2649
- "capGroupSmiles": "O[*:2]",
2649
+ "capGroupSMILES": "O[*:2]",
2650
2650
  "alternateId": "R2-OH",
2651
2651
  "capGroupName": "OH",
2652
2652
  "label": "R2"
@@ -2666,13 +2666,13 @@
2666
2666
  "naturalAnalog": "S",
2667
2667
  "rgroups": [
2668
2668
  {
2669
- "capGroupSmiles": "[*:1][H]",
2669
+ "capGroupSMILES": "[*:1][H]",
2670
2670
  "alternateId": "R1-H",
2671
2671
  "capGroupName": "H",
2672
2672
  "label": "R1"
2673
2673
  },
2674
2674
  {
2675
- "capGroupSmiles": "O[*:2]",
2675
+ "capGroupSMILES": "O[*:2]",
2676
2676
  "alternateId": "R2-OH",
2677
2677
  "capGroupName": "OH",
2678
2678
  "label": "R2"
@@ -2692,13 +2692,13 @@
2692
2692
  "naturalAnalog": "Y",
2693
2693
  "rgroups": [
2694
2694
  {
2695
- "capGroupSmiles": "[*:1][H]",
2695
+ "capGroupSMILES": "[*:1][H]",
2696
2696
  "alternateId": "R1-H",
2697
2697
  "capGroupName": "H",
2698
2698
  "label": "R1"
2699
2699
  },
2700
2700
  {
2701
- "capGroupSmiles": "O[*:2]",
2701
+ "capGroupSMILES": "O[*:2]",
2702
2702
  "alternateId": "R2-OH",
2703
2703
  "capGroupName": "OH",
2704
2704
  "label": "R2"
@@ -2718,13 +2718,13 @@
2718
2718
  "naturalAnalog": "A",
2719
2719
  "rgroups": [
2720
2720
  {
2721
- "capGroupSmiles": "[*:1][H]",
2721
+ "capGroupSMILES": "[*:1][H]",
2722
2722
  "alternateId": "R1-H",
2723
2723
  "capGroupName": "H",
2724
2724
  "label": "R1"
2725
2725
  },
2726
2726
  {
2727
- "capGroupSmiles": "O[*:2]",
2727
+ "capGroupSMILES": "O[*:2]",
2728
2728
  "alternateId": "R2-OH",
2729
2729
  "capGroupName": "OH",
2730
2730
  "label": "R2"
@@ -2744,13 +2744,13 @@
2744
2744
  "naturalAnalog": "A",
2745
2745
  "rgroups": [
2746
2746
  {
2747
- "capGroupSmiles": "[*:1][H]",
2747
+ "capGroupSMILES": "[*:1][H]",
2748
2748
  "alternateId": "R1-H",
2749
2749
  "capGroupName": "H",
2750
2750
  "label": "R1"
2751
2751
  },
2752
2752
  {
2753
- "capGroupSmiles": "O[*:2]",
2753
+ "capGroupSMILES": "O[*:2]",
2754
2754
  "alternateId": "R2-OH",
2755
2755
  "capGroupName": "OH",
2756
2756
  "label": "R2"
@@ -2770,13 +2770,13 @@
2770
2770
  "naturalAnalog": "P",
2771
2771
  "rgroups": [
2772
2772
  {
2773
- "capGroupSmiles": "[*:1][H]",
2773
+ "capGroupSMILES": "[*:1][H]",
2774
2774
  "alternateId": "R1-H",
2775
2775
  "capGroupName": "H",
2776
2776
  "label": "R1"
2777
2777
  },
2778
2778
  {
2779
- "capGroupSmiles": "O[*:2]",
2779
+ "capGroupSMILES": "O[*:2]",
2780
2780
  "alternateId": "R2-OH",
2781
2781
  "capGroupName": "OH",
2782
2782
  "label": "R2"
@@ -2796,13 +2796,13 @@
2796
2796
  "naturalAnalog": "A",
2797
2797
  "rgroups": [
2798
2798
  {
2799
- "capGroupSmiles": "[*:1][H]",
2799
+ "capGroupSMILES": "[*:1][H]",
2800
2800
  "alternateId": "R1-H",
2801
2801
  "capGroupName": "H",
2802
2802
  "label": "R1"
2803
2803
  },
2804
2804
  {
2805
- "capGroupSmiles": "O[*:2]",
2805
+ "capGroupSMILES": "O[*:2]",
2806
2806
  "alternateId": "R2-OH",
2807
2807
  "capGroupName": "OH",
2808
2808
  "label": "R2"
@@ -2822,13 +2822,13 @@
2822
2822
  "naturalAnalog": "F",
2823
2823
  "rgroups": [
2824
2824
  {
2825
- "capGroupSmiles": "[*:1][H]",
2825
+ "capGroupSMILES": "[*:1][H]",
2826
2826
  "alternateId": "R1-H",
2827
2827
  "capGroupName": "H",
2828
2828
  "label": "R1"
2829
2829
  },
2830
2830
  {
2831
- "capGroupSmiles": "O[*:2]",
2831
+ "capGroupSMILES": "O[*:2]",
2832
2832
  "alternateId": "R2-OH",
2833
2833
  "capGroupName": "OH",
2834
2834
  "label": "R2"
@@ -2848,13 +2848,13 @@
2848
2848
  "naturalAnalog": "A",
2849
2849
  "rgroups": [
2850
2850
  {
2851
- "capGroupSmiles": "[*:1][H]",
2851
+ "capGroupSMILES": "[*:1][H]",
2852
2852
  "alternateId": "R1-H",
2853
2853
  "capGroupName": "H",
2854
2854
  "label": "R1"
2855
2855
  },
2856
2856
  {
2857
- "capGroupSmiles": "O[*:2]",
2857
+ "capGroupSMILES": "O[*:2]",
2858
2858
  "alternateId": "R2-OH",
2859
2859
  "capGroupName": "OH",
2860
2860
  "label": "R2"
@@ -2874,13 +2874,13 @@
2874
2874
  "naturalAnalog": "T",
2875
2875
  "rgroups": [
2876
2876
  {
2877
- "capGroupSmiles": "[*:1][H]",
2877
+ "capGroupSMILES": "[*:1][H]",
2878
2878
  "alternateId": "R1-H",
2879
2879
  "capGroupName": "H",
2880
2880
  "label": "R1"
2881
2881
  },
2882
2882
  {
2883
- "capGroupSmiles": "O[*:2]",
2883
+ "capGroupSMILES": "O[*:2]",
2884
2884
  "alternateId": "R2-OH",
2885
2885
  "capGroupName": "OH",
2886
2886
  "label": "R2"
@@ -2900,13 +2900,13 @@
2900
2900
  "naturalAnalog": "A",
2901
2901
  "rgroups": [
2902
2902
  {
2903
- "capGroupSmiles": "[*:1][H]",
2903
+ "capGroupSMILES": "[*:1][H]",
2904
2904
  "alternateId": "R1-H",
2905
2905
  "capGroupName": "H",
2906
2906
  "label": "R1"
2907
2907
  },
2908
2908
  {
2909
- "capGroupSmiles": "O[*:2]",
2909
+ "capGroupSMILES": "O[*:2]",
2910
2910
  "alternateId": "R2-OH",
2911
2911
  "capGroupName": "OH",
2912
2912
  "label": "R2"
@@ -2926,19 +2926,19 @@
2926
2926
  "naturalAnalog": "V",
2927
2927
  "rgroups": [
2928
2928
  {
2929
- "capGroupSmiles": "[*:1][H]",
2929
+ "capGroupSMILES": "[*:1][H]",
2930
2930
  "alternateId": "R1-H",
2931
2931
  "capGroupName": "H",
2932
2932
  "label": "R1"
2933
2933
  },
2934
2934
  {
2935
- "capGroupSmiles": "O[*:2]",
2935
+ "capGroupSMILES": "O[*:2]",
2936
2936
  "alternateId": "R2-OH",
2937
2937
  "capGroupName": "OH",
2938
2938
  "label": "R2"
2939
2939
  },
2940
2940
  {
2941
- "capGroupSmiles": "[*:3][H]",
2941
+ "capGroupSMILES": "[*:3][H]",
2942
2942
  "alternateId": "R3-H",
2943
2943
  "capGroupName": "H",
2944
2944
  "label": "R3"
@@ -2958,13 +2958,13 @@
2958
2958
  "naturalAnalog": "F",
2959
2959
  "rgroups": [
2960
2960
  {
2961
- "capGroupSmiles": "[*:1][H]",
2961
+ "capGroupSMILES": "[*:1][H]",
2962
2962
  "alternateId": "R1-H",
2963
2963
  "capGroupName": "H",
2964
2964
  "label": "R1"
2965
2965
  },
2966
2966
  {
2967
- "capGroupSmiles": "O[*:2]",
2967
+ "capGroupSMILES": "O[*:2]",
2968
2968
  "alternateId": "R2-OH",
2969
2969
  "capGroupName": "OH",
2970
2970
  "label": "R2"
@@ -2984,13 +2984,13 @@
2984
2984
  "naturalAnalog": "S",
2985
2985
  "rgroups": [
2986
2986
  {
2987
- "capGroupSmiles": "[*:1][H]",
2987
+ "capGroupSMILES": "[*:1][H]",
2988
2988
  "alternateId": "R1-H",
2989
2989
  "capGroupName": "H",
2990
2990
  "label": "R1"
2991
2991
  },
2992
2992
  {
2993
- "capGroupSmiles": "O[*:2]",
2993
+ "capGroupSMILES": "O[*:2]",
2994
2994
  "alternateId": "R2-OH",
2995
2995
  "capGroupName": "OH",
2996
2996
  "label": "R2"
@@ -3010,13 +3010,13 @@
3010
3010
  "naturalAnalog": "X",
3011
3011
  "rgroups": [
3012
3012
  {
3013
- "capGroupSmiles": "[*:1][H]",
3013
+ "capGroupSMILES": "[*:1][H]",
3014
3014
  "alternateId": "R1-H",
3015
3015
  "capGroupName": "H",
3016
3016
  "label": "R1"
3017
3017
  },
3018
3018
  {
3019
- "capGroupSmiles": "O[*:2]",
3019
+ "capGroupSMILES": "O[*:2]",
3020
3020
  "alternateId": "R2-OH",
3021
3021
  "capGroupName": "OH",
3022
3022
  "label": "R2"
@@ -3036,7 +3036,7 @@
3036
3036
  "naturalAnalog": "X",
3037
3037
  "rgroups": [
3038
3038
  {
3039
- "capGroupSmiles": "O[*:2]",
3039
+ "capGroupSMILES": "O[*:2]",
3040
3040
  "alternateId": "R2-OH",
3041
3041
  "capGroupName": "OH",
3042
3042
  "label": "R2"
@@ -3056,13 +3056,13 @@
3056
3056
  "naturalAnalog": "X",
3057
3057
  "rgroups": [
3058
3058
  {
3059
- "capGroupSmiles": "[*:1][H]",
3059
+ "capGroupSMILES": "[*:1][H]",
3060
3060
  "alternateId": "R1-H",
3061
3061
  "capGroupName": "H",
3062
3062
  "label": "R1"
3063
3063
  },
3064
3064
  {
3065
- "capGroupSmiles": "O[*:2]",
3065
+ "capGroupSMILES": "O[*:2]",
3066
3066
  "alternateId": "R2-OH",
3067
3067
  "capGroupName": "OH",
3068
3068
  "label": "R2"
@@ -3082,13 +3082,13 @@
3082
3082
  "naturalAnalog": "X",
3083
3083
  "rgroups": [
3084
3084
  {
3085
- "capGroupSmiles": "[*:1][H]",
3085
+ "capGroupSMILES": "[*:1][H]",
3086
3086
  "alternateId": "R1-H",
3087
3087
  "capGroupName": "H",
3088
3088
  "label": "R1"
3089
3089
  },
3090
3090
  {
3091
- "capGroupSmiles": "O[*:2]",
3091
+ "capGroupSMILES": "O[*:2]",
3092
3092
  "alternateId": "R2-OH",
3093
3093
  "capGroupName": "OH",
3094
3094
  "label": "R2"
@@ -3108,13 +3108,13 @@
3108
3108
  "naturalAnalog": "X",
3109
3109
  "rgroups": [
3110
3110
  {
3111
- "capGroupSmiles": "[*:1][H]",
3111
+ "capGroupSMILES": "[*:1][H]",
3112
3112
  "alternateId": "R1-H",
3113
3113
  "capGroupName": "H",
3114
3114
  "label": "R1"
3115
3115
  },
3116
3116
  {
3117
- "capGroupSmiles": "O[*:2]",
3117
+ "capGroupSMILES": "O[*:2]",
3118
3118
  "alternateId": "R2-OH",
3119
3119
  "capGroupName": "OH",
3120
3120
  "label": "R2"
@@ -3134,13 +3134,13 @@
3134
3134
  "naturalAnalog": "X",
3135
3135
  "rgroups": [
3136
3136
  {
3137
- "capGroupSmiles": "[*:1][H]",
3137
+ "capGroupSMILES": "[*:1][H]",
3138
3138
  "alternateId": "R1-H",
3139
3139
  "capGroupName": "H",
3140
3140
  "label": "R1"
3141
3141
  },
3142
3142
  {
3143
- "capGroupSmiles": "O[*:2]",
3143
+ "capGroupSMILES": "O[*:2]",
3144
3144
  "alternateId": "R2-OH",
3145
3145
  "capGroupName": "OH",
3146
3146
  "label": "R2"
@@ -3160,13 +3160,13 @@
3160
3160
  "naturalAnalog": "X",
3161
3161
  "rgroups": [
3162
3162
  {
3163
- "capGroupSmiles": "[*:1][H]",
3163
+ "capGroupSMILES": "[*:1][H]",
3164
3164
  "alternateId": "R1-H",
3165
3165
  "capGroupName": "H",
3166
3166
  "label": "R1"
3167
3167
  },
3168
3168
  {
3169
- "capGroupSmiles": "O[*:2]",
3169
+ "capGroupSMILES": "O[*:2]",
3170
3170
  "alternateId": "R2-OH",
3171
3171
  "capGroupName": "OH",
3172
3172
  "label": "R2"
@@ -3186,19 +3186,19 @@
3186
3186
  "naturalAnalog": "X",
3187
3187
  "rgroups": [
3188
3188
  {
3189
- "capGroupSmiles": "[*:1][H]",
3189
+ "capGroupSMILES": "[*:1][H]",
3190
3190
  "alternateId": "R1-H",
3191
3191
  "capGroupName": "H",
3192
3192
  "label": "R1"
3193
3193
  },
3194
3194
  {
3195
- "capGroupSmiles": "O[*:2]",
3195
+ "capGroupSMILES": "O[*:2]",
3196
3196
  "alternateId": "R2-OH",
3197
3197
  "capGroupName": "OH",
3198
3198
  "label": "R2"
3199
3199
  },
3200
3200
  {
3201
- "capGroupSmiles": "O[*:3]",
3201
+ "capGroupSMILES": "O[*:3]",
3202
3202
  "alternateId": "R3-OH",
3203
3203
  "capGroupName": "OH",
3204
3204
  "label": "R3"
@@ -3218,13 +3218,13 @@
3218
3218
  "naturalAnalog": "X",
3219
3219
  "rgroups": [
3220
3220
  {
3221
- "capGroupSmiles": "[*:1][H]",
3221
+ "capGroupSMILES": "[*:1][H]",
3222
3222
  "alternateId": "R1-H",
3223
3223
  "capGroupName": "H",
3224
3224
  "label": "R1"
3225
3225
  },
3226
3226
  {
3227
- "capGroupSmiles": "O[*:2]",
3227
+ "capGroupSMILES": "O[*:2]",
3228
3228
  "alternateId": "R2-OH",
3229
3229
  "capGroupName": "OH",
3230
3230
  "label": "R2"
@@ -3244,19 +3244,19 @@
3244
3244
  "naturalAnalog": "X",
3245
3245
  "rgroups": [
3246
3246
  {
3247
- "capGroupSmiles": "[*:1][H]",
3247
+ "capGroupSMILES": "[*:1][H]",
3248
3248
  "alternateId": "R1-H",
3249
3249
  "capGroupName": "H",
3250
3250
  "label": "R1"
3251
3251
  },
3252
3252
  {
3253
- "capGroupSmiles": "O[*:2]",
3253
+ "capGroupSMILES": "O[*:2]",
3254
3254
  "alternateId": "R2-OH",
3255
3255
  "capGroupName": "OH",
3256
3256
  "label": "R2"
3257
3257
  },
3258
3258
  {
3259
- "capGroupSmiles": "[*:3][H]",
3259
+ "capGroupSMILES": "[*:3][H]",
3260
3260
  "alternateId": "R3-H",
3261
3261
  "capGroupName": "H",
3262
3262
  "label": "R3"
@@ -3276,19 +3276,19 @@
3276
3276
  "naturalAnalog": "X",
3277
3277
  "rgroups": [
3278
3278
  {
3279
- "capGroupSmiles": "[*:1][H]",
3279
+ "capGroupSMILES": "[*:1][H]",
3280
3280
  "alternateId": "R1-H",
3281
3281
  "capGroupName": "H",
3282
3282
  "label": "R1"
3283
3283
  },
3284
3284
  {
3285
- "capGroupSmiles": "O[*:2]",
3285
+ "capGroupSMILES": "O[*:2]",
3286
3286
  "alternateId": "R2-OH",
3287
3287
  "capGroupName": "OH",
3288
3288
  "label": "R2"
3289
3289
  },
3290
3290
  {
3291
- "capGroupSmiles": "[*:3][H]",
3291
+ "capGroupSMILES": "[*:3][H]",
3292
3292
  "alternateId": "R3-H",
3293
3293
  "capGroupName": "H",
3294
3294
  "label": "R3"
@@ -3308,13 +3308,13 @@
3308
3308
  "naturalAnalog": "X",
3309
3309
  "rgroups": [
3310
3310
  {
3311
- "capGroupSmiles": "[*:1][H]",
3311
+ "capGroupSMILES": "[*:1][H]",
3312
3312
  "alternateId": "R1-H",
3313
3313
  "capGroupName": "H",
3314
3314
  "label": "R1"
3315
3315
  },
3316
3316
  {
3317
- "capGroupSmiles": "O[*:2]",
3317
+ "capGroupSMILES": "O[*:2]",
3318
3318
  "alternateId": "R2-OH",
3319
3319
  "capGroupName": "OH",
3320
3320
  "label": "R2"
@@ -3334,13 +3334,13 @@
3334
3334
  "naturalAnalog": "X",
3335
3335
  "rgroups": [
3336
3336
  {
3337
- "capGroupSmiles": "[*:1][H]",
3337
+ "capGroupSMILES": "[*:1][H]",
3338
3338
  "alternateId": "R1-H",
3339
3339
  "capGroupName": "H",
3340
3340
  "label": "R1"
3341
3341
  },
3342
3342
  {
3343
- "capGroupSmiles": "O[*:2]",
3343
+ "capGroupSMILES": "O[*:2]",
3344
3344
  "alternateId": "R2-OH",
3345
3345
  "capGroupName": "OH",
3346
3346
  "label": "R2"
@@ -3360,13 +3360,13 @@
3360
3360
  "naturalAnalog": "X",
3361
3361
  "rgroups": [
3362
3362
  {
3363
- "capGroupSmiles": "[*:1][H]",
3363
+ "capGroupSMILES": "[*:1][H]",
3364
3364
  "alternateId": "R1-H",
3365
3365
  "capGroupName": "H",
3366
3366
  "label": "R1"
3367
3367
  },
3368
3368
  {
3369
- "capGroupSmiles": "O[*:2]",
3369
+ "capGroupSMILES": "O[*:2]",
3370
3370
  "alternateId": "R2-OH",
3371
3371
  "capGroupName": "OH",
3372
3372
  "label": "R2"
@@ -3386,13 +3386,13 @@
3386
3386
  "naturalAnalog": "X",
3387
3387
  "rgroups": [
3388
3388
  {
3389
- "capGroupSmiles": "[*:1][H]",
3389
+ "capGroupSMILES": "[*:1][H]",
3390
3390
  "alternateId": "R1-H",
3391
3391
  "capGroupName": "H",
3392
3392
  "label": "R1"
3393
3393
  },
3394
3394
  {
3395
- "capGroupSmiles": "O[*:2]",
3395
+ "capGroupSMILES": "O[*:2]",
3396
3396
  "alternateId": "R2-OH",
3397
3397
  "capGroupName": "OH",
3398
3398
  "label": "R2"
@@ -3412,19 +3412,19 @@
3412
3412
  "naturalAnalog": "X",
3413
3413
  "rgroups": [
3414
3414
  {
3415
- "capGroupSmiles": "[*:1][H]",
3415
+ "capGroupSMILES": "[*:1][H]",
3416
3416
  "alternateId": "R1-H",
3417
3417
  "capGroupName": "H",
3418
3418
  "label": "R1"
3419
3419
  },
3420
3420
  {
3421
- "capGroupSmiles": "O[*:2]",
3421
+ "capGroupSMILES": "O[*:2]",
3422
3422
  "alternateId": "R2-OH",
3423
3423
  "capGroupName": "OH",
3424
3424
  "label": "R2"
3425
3425
  },
3426
3426
  {
3427
- "capGroupSmiles": "[*:3][H]",
3427
+ "capGroupSMILES": "[*:3][H]",
3428
3428
  "alternateId": "R3-H",
3429
3429
  "capGroupName": "H",
3430
3430
  "label": "R3"
@@ -3444,13 +3444,13 @@
3444
3444
  "naturalAnalog": "X",
3445
3445
  "rgroups": [
3446
3446
  {
3447
- "capGroupSmiles": "[*:1][H]",
3447
+ "capGroupSMILES": "[*:1][H]",
3448
3448
  "alternateId": "R1-H",
3449
3449
  "capGroupName": "H",
3450
3450
  "label": "R1"
3451
3451
  },
3452
3452
  {
3453
- "capGroupSmiles": "O[*:2]",
3453
+ "capGroupSMILES": "O[*:2]",
3454
3454
  "alternateId": "R2-OH",
3455
3455
  "capGroupName": "OH",
3456
3456
  "label": "R2"
@@ -3470,13 +3470,13 @@
3470
3470
  "naturalAnalog": "X",
3471
3471
  "rgroups": [
3472
3472
  {
3473
- "capGroupSmiles": "[*:1][H]",
3473
+ "capGroupSMILES": "[*:1][H]",
3474
3474
  "alternateId": "R1-H",
3475
3475
  "capGroupName": "H",
3476
3476
  "label": "R1"
3477
3477
  },
3478
3478
  {
3479
- "capGroupSmiles": "O[*:2]",
3479
+ "capGroupSMILES": "O[*:2]",
3480
3480
  "alternateId": "R2-OH",
3481
3481
  "capGroupName": "OH",
3482
3482
  "label": "R2"
@@ -3496,13 +3496,13 @@
3496
3496
  "naturalAnalog": "X",
3497
3497
  "rgroups": [
3498
3498
  {
3499
- "capGroupSmiles": "[*:1][H]",
3499
+ "capGroupSMILES": "[*:1][H]",
3500
3500
  "alternateId": "R1-H",
3501
3501
  "capGroupName": "H",
3502
3502
  "label": "R1"
3503
3503
  },
3504
3504
  {
3505
- "capGroupSmiles": "O[*:2]",
3505
+ "capGroupSMILES": "O[*:2]",
3506
3506
  "alternateId": "R2-OH",
3507
3507
  "capGroupName": "OH",
3508
3508
  "label": "R2"
@@ -3522,13 +3522,13 @@
3522
3522
  "naturalAnalog": "X",
3523
3523
  "rgroups": [
3524
3524
  {
3525
- "capGroupSmiles": "[*:1][H]",
3525
+ "capGroupSMILES": "[*:1][H]",
3526
3526
  "alternateId": "R1-H",
3527
3527
  "capGroupName": "H",
3528
3528
  "label": "R1"
3529
3529
  },
3530
3530
  {
3531
- "capGroupSmiles": "O[*:2]",
3531
+ "capGroupSMILES": "O[*:2]",
3532
3532
  "alternateId": "R2-OH",
3533
3533
  "capGroupName": "OH",
3534
3534
  "label": "R2"
@@ -3548,19 +3548,19 @@
3548
3548
  "naturalAnalog": "X",
3549
3549
  "rgroups": [
3550
3550
  {
3551
- "capGroupSmiles": "[*:1][H]",
3551
+ "capGroupSMILES": "[*:1][H]",
3552
3552
  "alternateId": "R1-H",
3553
3553
  "capGroupName": "H",
3554
3554
  "label": "R1"
3555
3555
  },
3556
3556
  {
3557
- "capGroupSmiles": "O[*:2]",
3557
+ "capGroupSMILES": "O[*:2]",
3558
3558
  "alternateId": "R2-OH",
3559
3559
  "capGroupName": "OH",
3560
3560
  "label": "R2"
3561
3561
  },
3562
3562
  {
3563
- "capGroupSmiles": "O[*:3]",
3563
+ "capGroupSMILES": "O[*:3]",
3564
3564
  "alternateId": "R3-OH",
3565
3565
  "capGroupName": "OH",
3566
3566
  "label": "R3"
@@ -3580,13 +3580,13 @@
3580
3580
  "naturalAnalog": "X",
3581
3581
  "rgroups": [
3582
3582
  {
3583
- "capGroupSmiles": "[*:1][H]",
3583
+ "capGroupSMILES": "[*:1][H]",
3584
3584
  "alternateId": "R1-H",
3585
3585
  "capGroupName": "H",
3586
3586
  "label": "R1"
3587
3587
  },
3588
3588
  {
3589
- "capGroupSmiles": "O[*:2]",
3589
+ "capGroupSMILES": "O[*:2]",
3590
3590
  "alternateId": "R2-OH",
3591
3591
  "capGroupName": "OH",
3592
3592
  "label": "R2"
@@ -3606,13 +3606,13 @@
3606
3606
  "naturalAnalog": "X",
3607
3607
  "rgroups": [
3608
3608
  {
3609
- "capGroupSmiles": "[*:1][H]",
3609
+ "capGroupSMILES": "[*:1][H]",
3610
3610
  "alternateId": "R1-H",
3611
3611
  "capGroupName": "H",
3612
3612
  "label": "R1"
3613
3613
  },
3614
3614
  {
3615
- "capGroupSmiles": "O[*:2]",
3615
+ "capGroupSMILES": "O[*:2]",
3616
3616
  "alternateId": "R2-OH",
3617
3617
  "capGroupName": "OH",
3618
3618
  "label": "R2"
@@ -3632,13 +3632,13 @@
3632
3632
  "naturalAnalog": "X",
3633
3633
  "rgroups": [
3634
3634
  {
3635
- "capGroupSmiles": "[*:1][H]",
3635
+ "capGroupSMILES": "[*:1][H]",
3636
3636
  "alternateId": "R1-H",
3637
3637
  "capGroupName": "H",
3638
3638
  "label": "R1"
3639
3639
  },
3640
3640
  {
3641
- "capGroupSmiles": "O[*:2]",
3641
+ "capGroupSMILES": "O[*:2]",
3642
3642
  "alternateId": "R2-OH",
3643
3643
  "capGroupName": "OH",
3644
3644
  "label": "R2"
@@ -3658,13 +3658,13 @@
3658
3658
  "naturalAnalog": "X",
3659
3659
  "rgroups": [
3660
3660
  {
3661
- "capGroupSmiles": "[*:1][H]",
3661
+ "capGroupSMILES": "[*:1][H]",
3662
3662
  "alternateId": "R1-H",
3663
3663
  "capGroupName": "H",
3664
3664
  "label": "R1"
3665
3665
  },
3666
3666
  {
3667
- "capGroupSmiles": "O[*:2]",
3667
+ "capGroupSMILES": "O[*:2]",
3668
3668
  "alternateId": "R2-OH",
3669
3669
  "capGroupName": "OH",
3670
3670
  "label": "R2"
@@ -3684,13 +3684,13 @@
3684
3684
  "naturalAnalog": "X",
3685
3685
  "rgroups": [
3686
3686
  {
3687
- "capGroupSmiles": "[*:1][H]",
3687
+ "capGroupSMILES": "[*:1][H]",
3688
3688
  "alternateId": "R1-H",
3689
3689
  "capGroupName": "H",
3690
3690
  "label": "R1"
3691
3691
  },
3692
3692
  {
3693
- "capGroupSmiles": "O[*:2]",
3693
+ "capGroupSMILES": "O[*:2]",
3694
3694
  "alternateId": "R2-OH",
3695
3695
  "capGroupName": "OH",
3696
3696
  "label": "R2"
@@ -3710,13 +3710,13 @@
3710
3710
  "naturalAnalog": "X",
3711
3711
  "rgroups": [
3712
3712
  {
3713
- "capGroupSmiles": "[*:1][H]",
3713
+ "capGroupSMILES": "[*:1][H]",
3714
3714
  "alternateId": "R1-H",
3715
3715
  "capGroupName": "H",
3716
3716
  "label": "R1"
3717
3717
  },
3718
3718
  {
3719
- "capGroupSmiles": "O[*:2]",
3719
+ "capGroupSMILES": "O[*:2]",
3720
3720
  "alternateId": "R2-OH",
3721
3721
  "capGroupName": "OH",
3722
3722
  "label": "R2"
@@ -3736,19 +3736,19 @@
3736
3736
  "naturalAnalog": "X",
3737
3737
  "rgroups": [
3738
3738
  {
3739
- "capGroupSmiles": "[*:1][H]",
3739
+ "capGroupSMILES": "[*:1][H]",
3740
3740
  "alternateId": "R1-H",
3741
3741
  "capGroupName": "H",
3742
3742
  "label": "R1"
3743
3743
  },
3744
3744
  {
3745
- "capGroupSmiles": "O[*:2]",
3745
+ "capGroupSMILES": "O[*:2]",
3746
3746
  "alternateId": "R2-OH",
3747
3747
  "capGroupName": "OH",
3748
3748
  "label": "R2"
3749
3749
  },
3750
3750
  {
3751
- "capGroupSmiles": "[*:3][H]",
3751
+ "capGroupSMILES": "[*:3][H]",
3752
3752
  "alternateId": "R3-H",
3753
3753
  "capGroupName": "H",
3754
3754
  "label": "R3"
@@ -3768,19 +3768,19 @@
3768
3768
  "naturalAnalog": "X",
3769
3769
  "rgroups": [
3770
3770
  {
3771
- "capGroupSmiles": "[*:1][H]",
3771
+ "capGroupSMILES": "[*:1][H]",
3772
3772
  "alternateId": "R1-H",
3773
3773
  "capGroupName": "H",
3774
3774
  "label": "R1"
3775
3775
  },
3776
3776
  {
3777
- "capGroupSmiles": "O[*:2]",
3777
+ "capGroupSMILES": "O[*:2]",
3778
3778
  "alternateId": "R2-OH",
3779
3779
  "capGroupName": "OH",
3780
3780
  "label": "R2"
3781
3781
  },
3782
3782
  {
3783
- "capGroupSmiles": "O[*:3]",
3783
+ "capGroupSMILES": "O[*:3]",
3784
3784
  "alternateId": "R3-OH",
3785
3785
  "capGroupName": "OH",
3786
3786
  "label": "R3"
@@ -3800,7 +3800,7 @@
3800
3800
  "naturalAnalog": "X",
3801
3801
  "rgroups": [
3802
3802
  {
3803
- "capGroupSmiles": "O[*:2]",
3803
+ "capGroupSMILES": "O[*:2]",
3804
3804
  "alternateId": "R2-OH",
3805
3805
  "capGroupName": "OH",
3806
3806
  "label": "R2"
@@ -3820,7 +3820,7 @@
3820
3820
  "naturalAnalog": "X",
3821
3821
  "rgroups": [
3822
3822
  {
3823
- "capGroupSmiles": "[*:1][H]",
3823
+ "capGroupSMILES": "[*:1][H]",
3824
3824
  "alternateId": "R1-H",
3825
3825
  "capGroupName": "H",
3826
3826
  "label": "R1"
@@ -3840,7 +3840,7 @@
3840
3840
  "naturalAnalog": "X",
3841
3841
  "rgroups": [
3842
3842
  {
3843
- "capGroupSmiles": "[*:1][H]",
3843
+ "capGroupSMILES": "[*:1][H]",
3844
3844
  "alternateId": "R1-H",
3845
3845
  "capGroupName": "H",
3846
3846
  "label": "R1"
@@ -3860,7 +3860,7 @@
3860
3860
  "naturalAnalog": "X",
3861
3861
  "rgroups": [
3862
3862
  {
3863
- "capGroupSmiles": "[*:1][H]",
3863
+ "capGroupSMILES": "[*:1][H]",
3864
3864
  "alternateId": "R1-H",
3865
3865
  "capGroupName": "H",
3866
3866
  "label": "R1"
@@ -3880,7 +3880,7 @@
3880
3880
  "naturalAnalog": "X",
3881
3881
  "rgroups": [
3882
3882
  {
3883
- "capGroupSmiles": "[*:1][H]",
3883
+ "capGroupSMILES": "[*:1][H]",
3884
3884
  "alternateId": "R1-H",
3885
3885
  "capGroupName": "H",
3886
3886
  "label": "R1"
@@ -3900,7 +3900,7 @@
3900
3900
  "naturalAnalog": "X",
3901
3901
  "rgroups": [
3902
3902
  {
3903
- "capGroupSmiles": "[*:1][H]",
3903
+ "capGroupSMILES": "[*:1][H]",
3904
3904
  "alternateId": "R1-H",
3905
3905
  "capGroupName": "H",
3906
3906
  "label": "R1"
@@ -3920,7 +3920,7 @@
3920
3920
  "naturalAnalog": "X",
3921
3921
  "rgroups": [
3922
3922
  {
3923
- "capGroupSmiles": "O[*:2]",
3923
+ "capGroupSMILES": "O[*:2]",
3924
3924
  "alternateId": "R2-OH",
3925
3925
  "capGroupName": "OH",
3926
3926
  "label": "R2"
@@ -3940,13 +3940,13 @@
3940
3940
  "naturalAnalog": "X",
3941
3941
  "rgroups": [
3942
3942
  {
3943
- "capGroupSmiles": "[*:1][H]",
3943
+ "capGroupSMILES": "[*:1][H]",
3944
3944
  "alternateId": "R1-H",
3945
3945
  "capGroupName": "H",
3946
3946
  "label": "R1"
3947
3947
  },
3948
3948
  {
3949
- "capGroupSmiles": "O[*:2]",
3949
+ "capGroupSMILES": "O[*:2]",
3950
3950
  "alternateId": "R2-OH",
3951
3951
  "capGroupName": "OH",
3952
3952
  "label": "R2"
@@ -3966,7 +3966,7 @@
3966
3966
  "naturalAnalog": "X",
3967
3967
  "rgroups": [
3968
3968
  {
3969
- "capGroupSmiles": "O[*:2]",
3969
+ "capGroupSMILES": "O[*:2]",
3970
3970
  "alternateId": "R2-OH",
3971
3971
  "capGroupName": "OH",
3972
3972
  "label": "R2"
@@ -3986,13 +3986,13 @@
3986
3986
  "naturalAnalog": "X",
3987
3987
  "rgroups": [
3988
3988
  {
3989
- "capGroupSmiles": "O[*:2]",
3989
+ "capGroupSMILES": "O[*:2]",
3990
3990
  "alternateId": "R2-OH",
3991
3991
  "capGroupName": "OH",
3992
3992
  "label": "R2"
3993
3993
  },
3994
3994
  {
3995
- "capGroupSmiles": "[*:3][H]",
3995
+ "capGroupSMILES": "[*:3][H]",
3996
3996
  "alternateId": "R3-H",
3997
3997
  "capGroupName": "H",
3998
3998
  "label": "R3"
@@ -4012,7 +4012,7 @@
4012
4012
  "naturalAnalog": "X",
4013
4013
  "rgroups": [
4014
4014
  {
4015
- "capGroupSmiles": "O[*:2]",
4015
+ "capGroupSMILES": "O[*:2]",
4016
4016
  "alternateId": "R2-OH",
4017
4017
  "capGroupName": "OH",
4018
4018
  "label": "R2"
@@ -4032,7 +4032,7 @@
4032
4032
  "naturalAnalog": "X",
4033
4033
  "rgroups": [
4034
4034
  {
4035
- "capGroupSmiles": "O[*:2]",
4035
+ "capGroupSMILES": "O[*:2]",
4036
4036
  "alternateId": "R2-OH",
4037
4037
  "capGroupName": "OH",
4038
4038
  "label": "R2"
@@ -4052,7 +4052,7 @@
4052
4052
  "naturalAnalog": "C",
4053
4053
  "rgroups": [
4054
4054
  {
4055
- "capGroupSmiles": "O[*:2]",
4055
+ "capGroupSMILES": "O[*:2]",
4056
4056
  "alternateId": "R2-OH",
4057
4057
  "capGroupName": "OH",
4058
4058
  "label": "R2"
@@ -4072,7 +4072,7 @@
4072
4072
  "naturalAnalog": "X",
4073
4073
  "rgroups": [
4074
4074
  {
4075
- "capGroupSmiles": "[*:1][H]",
4075
+ "capGroupSMILES": "[*:1][H]",
4076
4076
  "alternateId": "R1-H",
4077
4077
  "capGroupName": "H",
4078
4078
  "label": "R1"
@@ -4092,7 +4092,7 @@
4092
4092
  "naturalAnalog": "G",
4093
4093
  "rgroups": [
4094
4094
  {
4095
- "capGroupSmiles": "O[*:2]",
4095
+ "capGroupSMILES": "O[*:2]",
4096
4096
  "alternateId": "R2-OH",
4097
4097
  "capGroupName": "OH",
4098
4098
  "label": "R2"
@@ -4112,7 +4112,7 @@
4112
4112
  "naturalAnalog": "G",
4113
4113
  "rgroups": [
4114
4114
  {
4115
- "capGroupSmiles": "O[*:2]",
4115
+ "capGroupSMILES": "O[*:2]",
4116
4116
  "alternateId": "R2-OH",
4117
4117
  "capGroupName": "OH",
4118
4118
  "label": "R2"
@@ -4132,7 +4132,7 @@
4132
4132
  "naturalAnalog": "G",
4133
4133
  "rgroups": [
4134
4134
  {
4135
- "capGroupSmiles": "[*:1][H]",
4135
+ "capGroupSMILES": "[*:1][H]",
4136
4136
  "alternateId": "R1-H",
4137
4137
  "capGroupName": "H",
4138
4138
  "label": "R1"
@@ -4152,7 +4152,7 @@
4152
4152
  "naturalAnalog": "G",
4153
4153
  "rgroups": [
4154
4154
  {
4155
- "capGroupSmiles": "O[*:2]",
4155
+ "capGroupSMILES": "O[*:2]",
4156
4156
  "alternateId": "R2-OH",
4157
4157
  "capGroupName": "OH",
4158
4158
  "label": "R2"
@@ -4172,13 +4172,13 @@
4172
4172
  "naturalAnalog": "W",
4173
4173
  "rgroups": [
4174
4174
  {
4175
- "capGroupSmiles": "[*:1][H]",
4175
+ "capGroupSMILES": "[*:1][H]",
4176
4176
  "alternateId": "R1-H",
4177
4177
  "capGroupName": "H",
4178
4178
  "label": "R1"
4179
4179
  },
4180
4180
  {
4181
- "capGroupSmiles": "O[*:2]",
4181
+ "capGroupSMILES": "O[*:2]",
4182
4182
  "alternateId": "R2-OH",
4183
4183
  "capGroupName": "OH",
4184
4184
  "label": "R2"
@@ -4198,7 +4198,7 @@
4198
4198
  "naturalAnalog": "X",
4199
4199
  "rgroups": [
4200
4200
  {
4201
- "capGroupSmiles": "O[*:2]",
4201
+ "capGroupSMILES": "O[*:2]",
4202
4202
  "alternateId": "R2-OH",
4203
4203
  "capGroupName": "OH",
4204
4204
  "label": "R2"
@@ -4218,7 +4218,7 @@
4218
4218
  "naturalAnalog": "F",
4219
4219
  "rgroups": [
4220
4220
  {
4221
- "capGroupSmiles": "O[*:2]",
4221
+ "capGroupSMILES": "O[*:2]",
4222
4222
  "alternateId": "R2-OH",
4223
4223
  "capGroupName": "OH",
4224
4224
  "label": "R2"
@@ -4238,7 +4238,7 @@
4238
4238
  "naturalAnalog": "F",
4239
4239
  "rgroups": [
4240
4240
  {
4241
- "capGroupSmiles": "O[*:2]",
4241
+ "capGroupSMILES": "O[*:2]",
4242
4242
  "alternateId": "R2-OH",
4243
4243
  "capGroupName": "OH",
4244
4244
  "label": "R2"
@@ -4258,7 +4258,7 @@
4258
4258
  "naturalAnalog": "L",
4259
4259
  "rgroups": [
4260
4260
  {
4261
- "capGroupSmiles": "O[*:2]",
4261
+ "capGroupSMILES": "O[*:2]",
4262
4262
  "alternateId": "R2-OH",
4263
4263
  "capGroupName": "OH",
4264
4264
  "label": "R2"
@@ -4278,7 +4278,7 @@
4278
4278
  "naturalAnalog": "A",
4279
4279
  "rgroups": [
4280
4280
  {
4281
- "capGroupSmiles": "O[*:2]",
4281
+ "capGroupSMILES": "O[*:2]",
4282
4282
  "alternateId": "R2-OH",
4283
4283
  "capGroupName": "OH",
4284
4284
  "label": "R2"
@@ -4298,7 +4298,7 @@
4298
4298
  "naturalAnalog": "A",
4299
4299
  "rgroups": [
4300
4300
  {
4301
- "capGroupSmiles": "O[*:2]",
4301
+ "capGroupSMILES": "O[*:2]",
4302
4302
  "alternateId": "R2-OH",
4303
4303
  "capGroupName": "OH",
4304
4304
  "label": "R2"
@@ -4318,7 +4318,7 @@
4318
4318
  "naturalAnalog": "V",
4319
4319
  "rgroups": [
4320
4320
  {
4321
- "capGroupSmiles": "O[*:2]",
4321
+ "capGroupSMILES": "O[*:2]",
4322
4322
  "alternateId": "R2-OH",
4323
4323
  "capGroupName": "OH",
4324
4324
  "label": "R2"
@@ -4338,7 +4338,7 @@
4338
4338
  "naturalAnalog": "X",
4339
4339
  "rgroups": [
4340
4340
  {
4341
- "capGroupSmiles": "O[*:2]",
4341
+ "capGroupSMILES": "O[*:2]",
4342
4342
  "alternateId": "R2-OH",
4343
4343
  "capGroupName": "OH",
4344
4344
  "label": "R2"
@@ -4358,7 +4358,7 @@
4358
4358
  "naturalAnalog": "X",
4359
4359
  "rgroups": [
4360
4360
  {
4361
- "capGroupSmiles": "O[*:2]",
4361
+ "capGroupSMILES": "O[*:2]",
4362
4362
  "alternateId": "R2-OH",
4363
4363
  "capGroupName": "OH",
4364
4364
  "label": "R2"
@@ -4378,7 +4378,7 @@
4378
4378
  "naturalAnalog": "X",
4379
4379
  "rgroups": [
4380
4380
  {
4381
- "capGroupSmiles": "O[*:2]",
4381
+ "capGroupSMILES": "O[*:2]",
4382
4382
  "alternateId": "R2-OH",
4383
4383
  "capGroupName": "OH",
4384
4384
  "label": "R2"
@@ -4398,7 +4398,7 @@
4398
4398
  "naturalAnalog": "X",
4399
4399
  "rgroups": [
4400
4400
  {
4401
- "capGroupSmiles": "O[*:2]",
4401
+ "capGroupSMILES": "O[*:2]",
4402
4402
  "alternateId": "R2-OH",
4403
4403
  "capGroupName": "OH",
4404
4404
  "label": "R2"
@@ -4418,13 +4418,13 @@
4418
4418
  "naturalAnalog": "Y",
4419
4419
  "rgroups": [
4420
4420
  {
4421
- "capGroupSmiles": "[*:1][H]",
4421
+ "capGroupSMILES": "[*:1][H]",
4422
4422
  "alternateId": "R1-H",
4423
4423
  "capGroupName": "H",
4424
4424
  "label": "R1"
4425
4425
  },
4426
4426
  {
4427
- "capGroupSmiles": "O[*:2]",
4427
+ "capGroupSMILES": "O[*:2]",
4428
4428
  "alternateId": "R2-OH",
4429
4429
  "capGroupName": "OH",
4430
4430
  "label": "R2"
@@ -4444,13 +4444,13 @@
4444
4444
  "naturalAnalog": "K",
4445
4445
  "rgroups": [
4446
4446
  {
4447
- "capGroupSmiles": "[*:1][H]",
4447
+ "capGroupSMILES": "[*:1][H]",
4448
4448
  "alternateId": "R1-H",
4449
4449
  "capGroupName": "H",
4450
4450
  "label": "R1"
4451
4451
  },
4452
4452
  {
4453
- "capGroupSmiles": "O[*:2]",
4453
+ "capGroupSMILES": "O[*:2]",
4454
4454
  "alternateId": "R2-OH",
4455
4455
  "capGroupName": "OH",
4456
4456
  "label": "R2"
@@ -4470,7 +4470,7 @@
4470
4470
  "naturalAnalog": "X",
4471
4471
  "rgroups": [
4472
4472
  {
4473
- "capGroupSmiles": "O[*:2]",
4473
+ "capGroupSMILES": "O[*:2]",
4474
4474
  "alternateId": "R2-OH",
4475
4475
  "capGroupName": "OH",
4476
4476
  "label": "R2"
@@ -4490,13 +4490,13 @@
4490
4490
  "naturalAnalog": "D",
4491
4491
  "rgroups": [
4492
4492
  {
4493
- "capGroupSmiles": "[*:1][H]",
4493
+ "capGroupSMILES": "[*:1][H]",
4494
4494
  "alternateId": "R1-H",
4495
4495
  "capGroupName": "H",
4496
4496
  "label": "R1"
4497
4497
  },
4498
4498
  {
4499
- "capGroupSmiles": "O[*:2]",
4499
+ "capGroupSMILES": "O[*:2]",
4500
4500
  "alternateId": "R2-OH",
4501
4501
  "capGroupName": "OH",
4502
4502
  "label": "R2"
@@ -4516,7 +4516,7 @@
4516
4516
  "naturalAnalog": "X",
4517
4517
  "rgroups": [
4518
4518
  {
4519
- "capGroupSmiles": "O[*:2]",
4519
+ "capGroupSMILES": "O[*:2]",
4520
4520
  "alternateId": "R2-OH",
4521
4521
  "capGroupName": "OH",
4522
4522
  "label": "R2"
@@ -4536,13 +4536,13 @@
4536
4536
  "naturalAnalog": "F",
4537
4537
  "rgroups": [
4538
4538
  {
4539
- "capGroupSmiles": "[*:1][H]",
4539
+ "capGroupSMILES": "[*:1][H]",
4540
4540
  "alternateId": "R1-H",
4541
4541
  "capGroupName": "H",
4542
4542
  "label": "R1"
4543
4543
  },
4544
4544
  {
4545
- "capGroupSmiles": "O[*:2]",
4545
+ "capGroupSMILES": "O[*:2]",
4546
4546
  "alternateId": "R2-OH",
4547
4547
  "capGroupName": "OH",
4548
4548
  "label": "R2"
@@ -4562,13 +4562,13 @@
4562
4562
  "naturalAnalog": "X",
4563
4563
  "rgroups": [
4564
4564
  {
4565
- "capGroupSmiles": "[*:1][H]",
4565
+ "capGroupSMILES": "[*:1][H]",
4566
4566
  "alternateId": "R1-H",
4567
4567
  "capGroupName": "H",
4568
4568
  "label": "R1"
4569
4569
  },
4570
4570
  {
4571
- "capGroupSmiles": "O[*:2]",
4571
+ "capGroupSMILES": "O[*:2]",
4572
4572
  "alternateId": "R2-OH",
4573
4573
  "capGroupName": "OH",
4574
4574
  "label": "R2"
@@ -4588,13 +4588,13 @@
4588
4588
  "naturalAnalog": "Y",
4589
4589
  "rgroups": [
4590
4590
  {
4591
- "capGroupSmiles": "[*:1][H]",
4591
+ "capGroupSMILES": "[*:1][H]",
4592
4592
  "alternateId": "R1-H",
4593
4593
  "capGroupName": "H",
4594
4594
  "label": "R1"
4595
4595
  },
4596
4596
  {
4597
- "capGroupSmiles": "O[*:2]",
4597
+ "capGroupSMILES": "O[*:2]",
4598
4598
  "alternateId": "R2-OH",
4599
4599
  "capGroupName": "OH",
4600
4600
  "label": "R2"
@@ -4614,13 +4614,13 @@
4614
4614
  "naturalAnalog": "X",
4615
4615
  "rgroups": [
4616
4616
  {
4617
- "capGroupSmiles": "[*:1][H]",
4617
+ "capGroupSMILES": "[*:1][H]",
4618
4618
  "alternateId": "R1-H",
4619
4619
  "capGroupName": "H",
4620
4620
  "label": "R1"
4621
4621
  },
4622
4622
  {
4623
- "capGroupSmiles": "O[*:2]",
4623
+ "capGroupSMILES": "O[*:2]",
4624
4624
  "alternateId": "R2-OH",
4625
4625
  "capGroupName": "OH",
4626
4626
  "label": "R2"
@@ -4640,13 +4640,13 @@
4640
4640
  "naturalAnalog": "X",
4641
4641
  "rgroups": [
4642
4642
  {
4643
- "capGroupSmiles": "[*:1][H]",
4643
+ "capGroupSMILES": "[*:1][H]",
4644
4644
  "alternateId": "R1-H",
4645
4645
  "capGroupName": "H",
4646
4646
  "label": "R1"
4647
4647
  },
4648
4648
  {
4649
- "capGroupSmiles": "O[*:2]",
4649
+ "capGroupSMILES": "O[*:2]",
4650
4650
  "alternateId": "R2-OH",
4651
4651
  "capGroupName": "OH",
4652
4652
  "label": "R2"
@@ -4666,13 +4666,13 @@
4666
4666
  "naturalAnalog": "C",
4667
4667
  "rgroups": [
4668
4668
  {
4669
- "capGroupSmiles": "[*:1][H]",
4669
+ "capGroupSMILES": "[*:1][H]",
4670
4670
  "alternateId": "R1-H",
4671
4671
  "capGroupName": "H",
4672
4672
  "label": "R1"
4673
4673
  },
4674
4674
  {
4675
- "capGroupSmiles": "O[*:2]",
4675
+ "capGroupSMILES": "O[*:2]",
4676
4676
  "alternateId": "R2-OH",
4677
4677
  "capGroupName": "OH",
4678
4678
  "label": "R2"
@@ -4692,13 +4692,13 @@
4692
4692
  "naturalAnalog": "X",
4693
4693
  "rgroups": [
4694
4694
  {
4695
- "capGroupSmiles": "[*:1][H]",
4695
+ "capGroupSMILES": "[*:1][H]",
4696
4696
  "alternateId": "R1-H",
4697
4697
  "capGroupName": "H",
4698
4698
  "label": "R1"
4699
4699
  },
4700
4700
  {
4701
- "capGroupSmiles": "O[*:2]",
4701
+ "capGroupSMILES": "O[*:2]",
4702
4702
  "alternateId": "R2-OH",
4703
4703
  "capGroupName": "OH",
4704
4704
  "label": "R2"
@@ -4718,13 +4718,13 @@
4718
4718
  "naturalAnalog": "X",
4719
4719
  "rgroups": [
4720
4720
  {
4721
- "capGroupSmiles": "[*:1][H]",
4721
+ "capGroupSMILES": "[*:1][H]",
4722
4722
  "alternateId": "R1-H",
4723
4723
  "capGroupName": "H",
4724
4724
  "label": "R1"
4725
4725
  },
4726
4726
  {
4727
- "capGroupSmiles": "O[*:2]",
4727
+ "capGroupSMILES": "O[*:2]",
4728
4728
  "alternateId": "R2-OH",
4729
4729
  "capGroupName": "OH",
4730
4730
  "label": "R2"
@@ -4744,13 +4744,13 @@
4744
4744
  "naturalAnalog": "X",
4745
4745
  "rgroups": [
4746
4746
  {
4747
- "capGroupSmiles": "[*:1][H]",
4747
+ "capGroupSMILES": "[*:1][H]",
4748
4748
  "alternateId": "R1-H",
4749
4749
  "capGroupName": "H",
4750
4750
  "label": "R1"
4751
4751
  },
4752
4752
  {
4753
- "capGroupSmiles": "O[*:2]",
4753
+ "capGroupSMILES": "O[*:2]",
4754
4754
  "alternateId": "R2-OH",
4755
4755
  "capGroupName": "OH",
4756
4756
  "label": "R2"
@@ -4770,13 +4770,13 @@
4770
4770
  "naturalAnalog": "X",
4771
4771
  "rgroups": [
4772
4772
  {
4773
- "capGroupSmiles": "[*:1][H]",
4773
+ "capGroupSMILES": "[*:1][H]",
4774
4774
  "alternateId": "R1-H",
4775
4775
  "capGroupName": "H",
4776
4776
  "label": "R1"
4777
4777
  },
4778
4778
  {
4779
- "capGroupSmiles": "O[*:2]",
4779
+ "capGroupSMILES": "O[*:2]",
4780
4780
  "alternateId": "R2-OH",
4781
4781
  "capGroupName": "OH",
4782
4782
  "label": "R2"
@@ -4796,13 +4796,13 @@
4796
4796
  "naturalAnalog": "P",
4797
4797
  "rgroups": [
4798
4798
  {
4799
- "capGroupSmiles": "[*:1][H]",
4799
+ "capGroupSMILES": "[*:1][H]",
4800
4800
  "alternateId": "R1-H",
4801
4801
  "capGroupName": "H",
4802
4802
  "label": "R1"
4803
4803
  },
4804
4804
  {
4805
- "capGroupSmiles": "O[*:2]",
4805
+ "capGroupSMILES": "O[*:2]",
4806
4806
  "alternateId": "R2-OH",
4807
4807
  "capGroupName": "OH",
4808
4808
  "label": "R2"
@@ -4822,7 +4822,7 @@
4822
4822
  "naturalAnalog": "A",
4823
4823
  "rgroups": [
4824
4824
  {
4825
- "capGroupSmiles": "O[*:2]",
4825
+ "capGroupSMILES": "O[*:2]",
4826
4826
  "alternateId": "R2-OH",
4827
4827
  "capGroupName": "OH",
4828
4828
  "label": "R2"
@@ -4842,7 +4842,7 @@
4842
4842
  "naturalAnalog": "G",
4843
4843
  "rgroups": [
4844
4844
  {
4845
- "capGroupSmiles": "[*:1][H]",
4845
+ "capGroupSMILES": "[*:1][H]",
4846
4846
  "alternateId": "R1-H",
4847
4847
  "capGroupName": "H",
4848
4848
  "label": "R1"
@@ -4862,7 +4862,7 @@
4862
4862
  "naturalAnalog": "T",
4863
4863
  "rgroups": [
4864
4864
  {
4865
- "capGroupSmiles": "[*:1][H]",
4865
+ "capGroupSMILES": "[*:1][H]",
4866
4866
  "alternateId": "R1-H",
4867
4867
  "capGroupName": "H",
4868
4868
  "label": "R1"
@@ -4882,7 +4882,7 @@
4882
4882
  "naturalAnalog": "G",
4883
4883
  "rgroups": [
4884
4884
  {
4885
- "capGroupSmiles": "[*:1][H]",
4885
+ "capGroupSMILES": "[*:1][H]",
4886
4886
  "alternateId": "R1-H",
4887
4887
  "capGroupName": "H",
4888
4888
  "label": "R1"
@@ -4902,7 +4902,7 @@
4902
4902
  "naturalAnalog": "A",
4903
4903
  "rgroups": [
4904
4904
  {
4905
- "capGroupSmiles": "[*:1][H]",
4905
+ "capGroupSMILES": "[*:1][H]",
4906
4906
  "alternateId": "R1-H",
4907
4907
  "capGroupName": "H",
4908
4908
  "label": "R1"
@@ -4922,7 +4922,7 @@
4922
4922
  "naturalAnalog": "K",
4923
4923
  "rgroups": [
4924
4924
  {
4925
- "capGroupSmiles": "[*:1][H]",
4925
+ "capGroupSMILES": "[*:1][H]",
4926
4926
  "alternateId": "R1-H",
4927
4927
  "capGroupName": "H",
4928
4928
  "label": "R1"
@@ -4942,7 +4942,7 @@
4942
4942
  "naturalAnalog": "G",
4943
4943
  "rgroups": [
4944
4944
  {
4945
- "capGroupSmiles": "[*:1][H]",
4945
+ "capGroupSMILES": "[*:1][H]",
4946
4946
  "alternateId": "R1-H",
4947
4947
  "capGroupName": "H",
4948
4948
  "label": "R1"
@@ -4962,7 +4962,7 @@
4962
4962
  "naturalAnalog": "P",
4963
4963
  "rgroups": [
4964
4964
  {
4965
- "capGroupSmiles": "[*:1][H]",
4965
+ "capGroupSMILES": "[*:1][H]",
4966
4966
  "alternateId": "R1-H",
4967
4967
  "capGroupName": "H",
4968
4968
  "label": "R1"
@@ -4982,7 +4982,7 @@
4982
4982
  "naturalAnalog": "V",
4983
4983
  "rgroups": [
4984
4984
  {
4985
- "capGroupSmiles": "[*:1][H]",
4985
+ "capGroupSMILES": "[*:1][H]",
4986
4986
  "alternateId": "R1-H",
4987
4987
  "capGroupName": "H",
4988
4988
  "label": "R1"
@@ -5002,7 +5002,7 @@
5002
5002
  "naturalAnalog": "A",
5003
5003
  "rgroups": [
5004
5004
  {
5005
- "capGroupSmiles": "[*:1][H]",
5005
+ "capGroupSMILES": "[*:1][H]",
5006
5006
  "alternateId": "R1-H",
5007
5007
  "capGroupName": "H",
5008
5008
  "label": "R1"
@@ -5022,7 +5022,7 @@
5022
5022
  "naturalAnalog": "R",
5023
5023
  "rgroups": [
5024
5024
  {
5025
- "capGroupSmiles": "[*:1][H]",
5025
+ "capGroupSMILES": "[*:1][H]",
5026
5026
  "alternateId": "R1-H",
5027
5027
  "capGroupName": "H",
5028
5028
  "label": "R1"
@@ -5042,7 +5042,7 @@
5042
5042
  "naturalAnalog": "N",
5043
5043
  "rgroups": [
5044
5044
  {
5045
- "capGroupSmiles": "[*:1][H]",
5045
+ "capGroupSMILES": "[*:1][H]",
5046
5046
  "alternateId": "R1-H",
5047
5047
  "capGroupName": "H",
5048
5048
  "label": "R1"
@@ -5062,7 +5062,7 @@
5062
5062
  "naturalAnalog": "K",
5063
5063
  "rgroups": [
5064
5064
  {
5065
- "capGroupSmiles": "[*:1][H]",
5065
+ "capGroupSMILES": "[*:1][H]",
5066
5066
  "alternateId": "R1-H",
5067
5067
  "capGroupName": "H",
5068
5068
  "label": "R1"
@@ -5082,7 +5082,7 @@
5082
5082
  "naturalAnalog": "P",
5083
5083
  "rgroups": [
5084
5084
  {
5085
- "capGroupSmiles": "[*:1][H]",
5085
+ "capGroupSMILES": "[*:1][H]",
5086
5086
  "alternateId": "R1-H",
5087
5087
  "capGroupName": "H",
5088
5088
  "label": "R1"
@@ -5102,7 +5102,7 @@
5102
5102
  "naturalAnalog": "X",
5103
5103
  "rgroups": [
5104
5104
  {
5105
- "capGroupSmiles": "[*:1][H]",
5105
+ "capGroupSMILES": "[*:1][H]",
5106
5106
  "alternateId": "R1-H",
5107
5107
  "capGroupName": "H",
5108
5108
  "label": "R1"
@@ -5122,7 +5122,7 @@
5122
5122
  "naturalAnalog": "X",
5123
5123
  "rgroups": [
5124
5124
  {
5125
- "capGroupSmiles": "[*:1][H]",
5125
+ "capGroupSMILES": "[*:1][H]",
5126
5126
  "alternateId": "R1-H",
5127
5127
  "capGroupName": "H",
5128
5128
  "label": "R1"
@@ -5142,13 +5142,13 @@
5142
5142
  "naturalAnalog": "M",
5143
5143
  "rgroups": [
5144
5144
  {
5145
- "capGroupSmiles": "[*:1][H]",
5145
+ "capGroupSMILES": "[*:1][H]",
5146
5146
  "alternateId": "R1-H",
5147
5147
  "capGroupName": "H",
5148
5148
  "label": "R1"
5149
5149
  },
5150
5150
  {
5151
- "capGroupSmiles": "O[*:2]",
5151
+ "capGroupSMILES": "O[*:2]",
5152
5152
  "alternateId": "R2-OH",
5153
5153
  "capGroupName": "OH",
5154
5154
  "label": "R2"
@@ -5168,13 +5168,13 @@
5168
5168
  "naturalAnalog": "F",
5169
5169
  "rgroups": [
5170
5170
  {
5171
- "capGroupSmiles": "[*:1][H]",
5171
+ "capGroupSMILES": "[*:1][H]",
5172
5172
  "alternateId": "R1-H",
5173
5173
  "capGroupName": "H",
5174
5174
  "label": "R1"
5175
5175
  },
5176
5176
  {
5177
- "capGroupSmiles": "O[*:2]",
5177
+ "capGroupSMILES": "O[*:2]",
5178
5178
  "alternateId": "R2-OH",
5179
5179
  "capGroupName": "OH",
5180
5180
  "label": "R2"
@@ -5194,13 +5194,13 @@
5194
5194
  "naturalAnalog": "F",
5195
5195
  "rgroups": [
5196
5196
  {
5197
- "capGroupSmiles": "[*:1][H]",
5197
+ "capGroupSMILES": "[*:1][H]",
5198
5198
  "alternateId": "R1-H",
5199
5199
  "capGroupName": "H",
5200
5200
  "label": "R1"
5201
5201
  },
5202
5202
  {
5203
- "capGroupSmiles": "O[*:2]",
5203
+ "capGroupSMILES": "O[*:2]",
5204
5204
  "alternateId": "R2-OH",
5205
5205
  "capGroupName": "OH",
5206
5206
  "label": "R2"
@@ -5220,13 +5220,13 @@
5220
5220
  "naturalAnalog": "F",
5221
5221
  "rgroups": [
5222
5222
  {
5223
- "capGroupSmiles": "[*:1][H]",
5223
+ "capGroupSMILES": "[*:1][H]",
5224
5224
  "alternateId": "R1-H",
5225
5225
  "capGroupName": "H",
5226
5226
  "label": "R1"
5227
5227
  },
5228
5228
  {
5229
- "capGroupSmiles": "O[*:2]",
5229
+ "capGroupSMILES": "O[*:2]",
5230
5230
  "alternateId": "R2-OH",
5231
5231
  "capGroupName": "OH",
5232
5232
  "label": "R2"
@@ -5246,13 +5246,13 @@
5246
5246
  "naturalAnalog": "F",
5247
5247
  "rgroups": [
5248
5248
  {
5249
- "capGroupSmiles": "[*:1][H]",
5249
+ "capGroupSMILES": "[*:1][H]",
5250
5250
  "alternateId": "R1-H",
5251
5251
  "capGroupName": "H",
5252
5252
  "label": "R1"
5253
5253
  },
5254
5254
  {
5255
- "capGroupSmiles": "O[*:2]",
5255
+ "capGroupSMILES": "O[*:2]",
5256
5256
  "alternateId": "R2-OH",
5257
5257
  "capGroupName": "OH",
5258
5258
  "label": "R2"
@@ -5272,13 +5272,13 @@
5272
5272
  "naturalAnalog": "F",
5273
5273
  "rgroups": [
5274
5274
  {
5275
- "capGroupSmiles": "[*:1][H]",
5275
+ "capGroupSMILES": "[*:1][H]",
5276
5276
  "alternateId": "R1-H",
5277
5277
  "capGroupName": "H",
5278
5278
  "label": "R1"
5279
5279
  },
5280
5280
  {
5281
- "capGroupSmiles": "O[*:2]",
5281
+ "capGroupSMILES": "O[*:2]",
5282
5282
  "alternateId": "R2-OH",
5283
5283
  "capGroupName": "OH",
5284
5284
  "label": "R2"
@@ -5298,13 +5298,13 @@
5298
5298
  "naturalAnalog": "X",
5299
5299
  "rgroups": [
5300
5300
  {
5301
- "capGroupSmiles": "[*:1][H]",
5301
+ "capGroupSMILES": "[*:1][H]",
5302
5302
  "alternateId": "R1-H",
5303
5303
  "capGroupName": "H",
5304
5304
  "label": "R1"
5305
5305
  },
5306
5306
  {
5307
- "capGroupSmiles": "O[*:2]",
5307
+ "capGroupSMILES": "O[*:2]",
5308
5308
  "alternateId": "R2-OH",
5309
5309
  "capGroupName": "OH",
5310
5310
  "label": "R2"
@@ -5324,13 +5324,13 @@
5324
5324
  "naturalAnalog": "S",
5325
5325
  "rgroups": [
5326
5326
  {
5327
- "capGroupSmiles": "[*:1][H]",
5327
+ "capGroupSMILES": "[*:1][H]",
5328
5328
  "alternateId": "R1-H",
5329
5329
  "capGroupName": "H",
5330
5330
  "label": "R1"
5331
5331
  },
5332
5332
  {
5333
- "capGroupSmiles": "O[*:2]",
5333
+ "capGroupSMILES": "O[*:2]",
5334
5334
  "alternateId": "R2-OH",
5335
5335
  "capGroupName": "OH",
5336
5336
  "label": "R2"
@@ -5350,13 +5350,13 @@
5350
5350
  "naturalAnalog": "T",
5351
5351
  "rgroups": [
5352
5352
  {
5353
- "capGroupSmiles": "[*:1][H]",
5353
+ "capGroupSMILES": "[*:1][H]",
5354
5354
  "alternateId": "R1-H",
5355
5355
  "capGroupName": "H",
5356
5356
  "label": "R1"
5357
5357
  },
5358
5358
  {
5359
- "capGroupSmiles": "O[*:2]",
5359
+ "capGroupSMILES": "O[*:2]",
5360
5360
  "alternateId": "R2-OH",
5361
5361
  "capGroupName": "OH",
5362
5362
  "label": "R2"
@@ -5376,13 +5376,13 @@
5376
5376
  "naturalAnalog": "X",
5377
5377
  "rgroups": [
5378
5378
  {
5379
- "capGroupSmiles": "[*:1][H]",
5379
+ "capGroupSMILES": "[*:1][H]",
5380
5380
  "alternateId": "R1-H",
5381
5381
  "capGroupName": "H",
5382
5382
  "label": "R1"
5383
5383
  },
5384
5384
  {
5385
- "capGroupSmiles": "O[*:2]",
5385
+ "capGroupSMILES": "O[*:2]",
5386
5386
  "alternateId": "R2-OH",
5387
5387
  "capGroupName": "OH",
5388
5388
  "label": "R2"
@@ -5402,13 +5402,13 @@
5402
5402
  "naturalAnalog": "W",
5403
5403
  "rgroups": [
5404
5404
  {
5405
- "capGroupSmiles": "[*:1][H]",
5405
+ "capGroupSMILES": "[*:1][H]",
5406
5406
  "alternateId": "R1-H",
5407
5407
  "capGroupName": "H",
5408
5408
  "label": "R1"
5409
5409
  },
5410
5410
  {
5411
- "capGroupSmiles": "O[*:2]",
5411
+ "capGroupSMILES": "O[*:2]",
5412
5412
  "alternateId": "R2-OH",
5413
5413
  "capGroupName": "OH",
5414
5414
  "label": "R2"
@@ -5428,13 +5428,13 @@
5428
5428
  "naturalAnalog": "Y",
5429
5429
  "rgroups": [
5430
5430
  {
5431
- "capGroupSmiles": "[*:1][H]",
5431
+ "capGroupSMILES": "[*:1][H]",
5432
5432
  "alternateId": "R1-H",
5433
5433
  "capGroupName": "H",
5434
5434
  "label": "R1"
5435
5435
  },
5436
5436
  {
5437
- "capGroupSmiles": "O[*:2]",
5437
+ "capGroupSMILES": "O[*:2]",
5438
5438
  "alternateId": "R2-OH",
5439
5439
  "capGroupName": "OH",
5440
5440
  "label": "R2"
@@ -5454,13 +5454,13 @@
5454
5454
  "naturalAnalog": "Y",
5455
5455
  "rgroups": [
5456
5456
  {
5457
- "capGroupSmiles": "[*:1][H]",
5457
+ "capGroupSMILES": "[*:1][H]",
5458
5458
  "alternateId": "R1-H",
5459
5459
  "capGroupName": "H",
5460
5460
  "label": "R1"
5461
5461
  },
5462
5462
  {
5463
- "capGroupSmiles": "O[*:2]",
5463
+ "capGroupSMILES": "O[*:2]",
5464
5464
  "alternateId": "R2-OH",
5465
5465
  "capGroupName": "OH",
5466
5466
  "label": "R2"
@@ -5480,13 +5480,13 @@
5480
5480
  "naturalAnalog": "Y",
5481
5481
  "rgroups": [
5482
5482
  {
5483
- "capGroupSmiles": "[*:1][H]",
5483
+ "capGroupSMILES": "[*:1][H]",
5484
5484
  "alternateId": "R1-H",
5485
5485
  "capGroupName": "H",
5486
5486
  "label": "R1"
5487
5487
  },
5488
5488
  {
5489
- "capGroupSmiles": "O[*:2]",
5489
+ "capGroupSMILES": "O[*:2]",
5490
5490
  "alternateId": "R2-OH",
5491
5491
  "capGroupName": "OH",
5492
5492
  "label": "R2"
@@ -5506,13 +5506,13 @@
5506
5506
  "naturalAnalog": "Y",
5507
5507
  "rgroups": [
5508
5508
  {
5509
- "capGroupSmiles": "[*:1][H]",
5509
+ "capGroupSMILES": "[*:1][H]",
5510
5510
  "alternateId": "R1-H",
5511
5511
  "capGroupName": "H",
5512
5512
  "label": "R1"
5513
5513
  },
5514
5514
  {
5515
- "capGroupSmiles": "O[*:2]",
5515
+ "capGroupSMILES": "O[*:2]",
5516
5516
  "alternateId": "R2-OH",
5517
5517
  "capGroupName": "OH",
5518
5518
  "label": "R2"
@@ -5532,13 +5532,13 @@
5532
5532
  "naturalAnalog": "Y",
5533
5533
  "rgroups": [
5534
5534
  {
5535
- "capGroupSmiles": "[*:1][H]",
5535
+ "capGroupSMILES": "[*:1][H]",
5536
5536
  "alternateId": "R1-H",
5537
5537
  "capGroupName": "H",
5538
5538
  "label": "R1"
5539
5539
  },
5540
5540
  {
5541
- "capGroupSmiles": "O[*:2]",
5541
+ "capGroupSMILES": "O[*:2]",
5542
5542
  "alternateId": "R2-OH",
5543
5543
  "capGroupName": "OH",
5544
5544
  "label": "R2"
@@ -5558,13 +5558,13 @@
5558
5558
  "naturalAnalog": "V",
5559
5559
  "rgroups": [
5560
5560
  {
5561
- "capGroupSmiles": "[*:1][H]",
5561
+ "capGroupSMILES": "[*:1][H]",
5562
5562
  "alternateId": "R1-H",
5563
5563
  "capGroupName": "H",
5564
5564
  "label": "R1"
5565
5565
  },
5566
5566
  {
5567
- "capGroupSmiles": "O[*:2]",
5567
+ "capGroupSMILES": "O[*:2]",
5568
5568
  "alternateId": "R2-OH",
5569
5569
  "capGroupName": "OH",
5570
5570
  "label": "R2"
@@ -5584,13 +5584,13 @@
5584
5584
  "naturalAnalog": "I",
5585
5585
  "rgroups": [
5586
5586
  {
5587
- "capGroupSmiles": "[*:1][H]",
5587
+ "capGroupSMILES": "[*:1][H]",
5588
5588
  "alternateId": "R1-H",
5589
5589
  "capGroupName": "H",
5590
5590
  "label": "R1"
5591
5591
  },
5592
5592
  {
5593
- "capGroupSmiles": "O[*:2]",
5593
+ "capGroupSMILES": "O[*:2]",
5594
5594
  "alternateId": "R2-OH",
5595
5595
  "capGroupName": "OH",
5596
5596
  "label": "R2"
@@ -5610,13 +5610,13 @@
5610
5610
  "naturalAnalog": "X",
5611
5611
  "rgroups": [
5612
5612
  {
5613
- "capGroupSmiles": "[*:1][H]",
5613
+ "capGroupSMILES": "[*:1][H]",
5614
5614
  "alternateId": "R1-H",
5615
5615
  "capGroupName": "H",
5616
5616
  "label": "R1"
5617
5617
  },
5618
5618
  {
5619
- "capGroupSmiles": "O[*:2]",
5619
+ "capGroupSMILES": "O[*:2]",
5620
5620
  "alternateId": "R2-OH",
5621
5621
  "capGroupName": "OH",
5622
5622
  "label": "R2"
@@ -5636,13 +5636,13 @@
5636
5636
  "naturalAnalog": "X",
5637
5637
  "rgroups": [
5638
5638
  {
5639
- "capGroupSmiles": "[*:1][H]",
5639
+ "capGroupSMILES": "[*:1][H]",
5640
5640
  "alternateId": "R1-H",
5641
5641
  "capGroupName": "H",
5642
5642
  "label": "R1"
5643
5643
  },
5644
5644
  {
5645
- "capGroupSmiles": "O[*:2]",
5645
+ "capGroupSMILES": "O[*:2]",
5646
5646
  "alternateId": "R2-OH",
5647
5647
  "capGroupName": "OH",
5648
5648
  "label": "R2"
@@ -5662,13 +5662,13 @@
5662
5662
  "naturalAnalog": "F",
5663
5663
  "rgroups": [
5664
5664
  {
5665
- "capGroupSmiles": "[*:1][H]",
5665
+ "capGroupSMILES": "[*:1][H]",
5666
5666
  "alternateId": "R1-H",
5667
5667
  "capGroupName": "H",
5668
5668
  "label": "R1"
5669
5669
  },
5670
5670
  {
5671
- "capGroupSmiles": "O[*:2]",
5671
+ "capGroupSMILES": "O[*:2]",
5672
5672
  "alternateId": "R2-OH",
5673
5673
  "capGroupName": "OH",
5674
5674
  "label": "R2"
@@ -5688,13 +5688,13 @@
5688
5688
  "naturalAnalog": "P",
5689
5689
  "rgroups": [
5690
5690
  {
5691
- "capGroupSmiles": "[*:1][H]",
5691
+ "capGroupSMILES": "[*:1][H]",
5692
5692
  "alternateId": "R1-H",
5693
5693
  "capGroupName": "H",
5694
5694
  "label": "R1"
5695
5695
  },
5696
5696
  {
5697
- "capGroupSmiles": "O[*:2]",
5697
+ "capGroupSMILES": "O[*:2]",
5698
5698
  "alternateId": "R2-OH",
5699
5699
  "capGroupName": "OH",
5700
5700
  "label": "R2"
@@ -5714,13 +5714,13 @@
5714
5714
  "naturalAnalog": "Y",
5715
5715
  "rgroups": [
5716
5716
  {
5717
- "capGroupSmiles": "[*:1][H]",
5717
+ "capGroupSMILES": "[*:1][H]",
5718
5718
  "alternateId": "R1-H",
5719
5719
  "capGroupName": "H",
5720
5720
  "label": "R1"
5721
5721
  },
5722
5722
  {
5723
- "capGroupSmiles": "O[*:2]",
5723
+ "capGroupSMILES": "O[*:2]",
5724
5724
  "alternateId": "R2-OH",
5725
5725
  "capGroupName": "OH",
5726
5726
  "label": "R2"
@@ -5740,13 +5740,13 @@
5740
5740
  "naturalAnalog": "X",
5741
5741
  "rgroups": [
5742
5742
  {
5743
- "capGroupSmiles": "[*:1][H]",
5743
+ "capGroupSMILES": "[*:1][H]",
5744
5744
  "alternateId": "R1-H",
5745
5745
  "capGroupName": "H",
5746
5746
  "label": "R1"
5747
5747
  },
5748
5748
  {
5749
- "capGroupSmiles": "O[*:2]",
5749
+ "capGroupSMILES": "O[*:2]",
5750
5750
  "alternateId": "R2-OH",
5751
5751
  "capGroupName": "OH",
5752
5752
  "label": "R2"
@@ -5766,13 +5766,13 @@
5766
5766
  "naturalAnalog": "X",
5767
5767
  "rgroups": [
5768
5768
  {
5769
- "capGroupSmiles": "[*:1][H]",
5769
+ "capGroupSMILES": "[*:1][H]",
5770
5770
  "alternateId": "R1-H",
5771
5771
  "capGroupName": "H",
5772
5772
  "label": "R1"
5773
5773
  },
5774
5774
  {
5775
- "capGroupSmiles": "O[*:2]",
5775
+ "capGroupSMILES": "O[*:2]",
5776
5776
  "alternateId": "R2-OH",
5777
5777
  "capGroupName": "OH",
5778
5778
  "label": "R2"
@@ -5792,13 +5792,13 @@
5792
5792
  "naturalAnalog": "C",
5793
5793
  "rgroups": [
5794
5794
  {
5795
- "capGroupSmiles": "[*:1][H]",
5795
+ "capGroupSMILES": "[*:1][H]",
5796
5796
  "alternateId": "R1-H",
5797
5797
  "capGroupName": "H",
5798
5798
  "label": "R1"
5799
5799
  },
5800
5800
  {
5801
- "capGroupSmiles": "O[*:2]",
5801
+ "capGroupSMILES": "O[*:2]",
5802
5802
  "alternateId": "R2-OH",
5803
5803
  "capGroupName": "OH",
5804
5804
  "label": "R2"
@@ -5818,19 +5818,19 @@
5818
5818
  "naturalAnalog": "E",
5819
5819
  "rgroups": [
5820
5820
  {
5821
- "capGroupSmiles": "[*:1][H]",
5821
+ "capGroupSMILES": "[*:1][H]",
5822
5822
  "alternateId": "R1-H",
5823
5823
  "capGroupName": "H",
5824
5824
  "label": "R1"
5825
5825
  },
5826
5826
  {
5827
- "capGroupSmiles": "O[*:2]",
5827
+ "capGroupSMILES": "O[*:2]",
5828
5828
  "alternateId": "R2-OH",
5829
5829
  "capGroupName": "OH",
5830
5830
  "label": "R2"
5831
5831
  },
5832
5832
  {
5833
- "capGroupSmiles": "[*:3][H]",
5833
+ "capGroupSMILES": "[*:3][H]",
5834
5834
  "alternateId": "R3-H",
5835
5835
  "capGroupName": "H",
5836
5836
  "label": "R3"
@@ -5850,13 +5850,13 @@
5850
5850
  "naturalAnalog": "H",
5851
5851
  "rgroups": [
5852
5852
  {
5853
- "capGroupSmiles": "[*:1][H]",
5853
+ "capGroupSMILES": "[*:1][H]",
5854
5854
  "alternateId": "R1-H",
5855
5855
  "capGroupName": "H",
5856
5856
  "label": "R1"
5857
5857
  },
5858
5858
  {
5859
- "capGroupSmiles": "O[*:2]",
5859
+ "capGroupSMILES": "O[*:2]",
5860
5860
  "alternateId": "R2-OH",
5861
5861
  "capGroupName": "OH",
5862
5862
  "label": "R2"
@@ -5876,13 +5876,13 @@
5876
5876
  "naturalAnalog": "H",
5877
5877
  "rgroups": [
5878
5878
  {
5879
- "capGroupSmiles": "[*:1][H]",
5879
+ "capGroupSMILES": "[*:1][H]",
5880
5880
  "alternateId": "R1-H",
5881
5881
  "capGroupName": "H",
5882
5882
  "label": "R1"
5883
5883
  },
5884
5884
  {
5885
- "capGroupSmiles": "O[*:2]",
5885
+ "capGroupSMILES": "O[*:2]",
5886
5886
  "alternateId": "R2-OH",
5887
5887
  "capGroupName": "OH",
5888
5888
  "label": "R2"
@@ -5902,13 +5902,13 @@
5902
5902
  "naturalAnalog": "G",
5903
5903
  "rgroups": [
5904
5904
  {
5905
- "capGroupSmiles": "[*:1][H]",
5905
+ "capGroupSMILES": "[*:1][H]",
5906
5906
  "alternateId": "R1-H",
5907
5907
  "capGroupName": "H",
5908
5908
  "label": "R1"
5909
5909
  },
5910
5910
  {
5911
- "capGroupSmiles": "O[*:2]",
5911
+ "capGroupSMILES": "O[*:2]",
5912
5912
  "alternateId": "R2-OH",
5913
5913
  "capGroupName": "OH",
5914
5914
  "label": "R2"
@@ -5928,13 +5928,13 @@
5928
5928
  "naturalAnalog": "G",
5929
5929
  "rgroups": [
5930
5930
  {
5931
- "capGroupSmiles": "[*:1][H]",
5931
+ "capGroupSMILES": "[*:1][H]",
5932
5932
  "alternateId": "R1-H",
5933
5933
  "capGroupName": "H",
5934
5934
  "label": "R1"
5935
5935
  },
5936
5936
  {
5937
- "capGroupSmiles": "O[*:2]",
5937
+ "capGroupSMILES": "O[*:2]",
5938
5938
  "alternateId": "R2-OH",
5939
5939
  "capGroupName": "OH",
5940
5940
  "label": "R2"
@@ -5954,7 +5954,7 @@
5954
5954
  "naturalAnalog": "X",
5955
5955
  "rgroups": [
5956
5956
  {
5957
- "capGroupSmiles": "[*:1][H]",
5957
+ "capGroupSMILES": "[*:1][H]",
5958
5958
  "alternateId": "R1-H",
5959
5959
  "capGroupName": "H",
5960
5960
  "label": "R1"
@@ -5974,13 +5974,13 @@
5974
5974
  "naturalAnalog": "D",
5975
5975
  "rgroups": [
5976
5976
  {
5977
- "capGroupSmiles": "[*:1][H]",
5977
+ "capGroupSMILES": "[*:1][H]",
5978
5978
  "alternateId": "R1-H",
5979
5979
  "capGroupName": "H",
5980
5980
  "label": "R1"
5981
5981
  },
5982
5982
  {
5983
- "capGroupSmiles": "O[*:2]",
5983
+ "capGroupSMILES": "O[*:2]",
5984
5984
  "alternateId": "R2-OH",
5985
5985
  "capGroupName": "OH",
5986
5986
  "label": "R2"
@@ -6000,13 +6000,13 @@
6000
6000
  "naturalAnalog": "X",
6001
6001
  "rgroups": [
6002
6002
  {
6003
- "capGroupSmiles": "[*:1][H]",
6003
+ "capGroupSMILES": "[*:1][H]",
6004
6004
  "alternateId": "R1-H",
6005
6005
  "capGroupName": "H",
6006
6006
  "label": "R1"
6007
6007
  },
6008
6008
  {
6009
- "capGroupSmiles": "O[*:2]",
6009
+ "capGroupSMILES": "O[*:2]",
6010
6010
  "alternateId": "R2-OH",
6011
6011
  "capGroupName": "OH",
6012
6012
  "label": "R2"
@@ -6026,13 +6026,13 @@
6026
6026
  "naturalAnalog": "X",
6027
6027
  "rgroups": [
6028
6028
  {
6029
- "capGroupSmiles": "[*:1][H]",
6029
+ "capGroupSMILES": "[*:1][H]",
6030
6030
  "alternateId": "R1-H",
6031
6031
  "capGroupName": "H",
6032
6032
  "label": "R1"
6033
6033
  },
6034
6034
  {
6035
- "capGroupSmiles": "O[*:2]",
6035
+ "capGroupSMILES": "O[*:2]",
6036
6036
  "alternateId": "R2-OH",
6037
6037
  "capGroupName": "OH",
6038
6038
  "label": "R2"
@@ -6052,13 +6052,13 @@
6052
6052
  "naturalAnalog": "X",
6053
6053
  "rgroups": [
6054
6054
  {
6055
- "capGroupSmiles": "[*:1][H]",
6055
+ "capGroupSMILES": "[*:1][H]",
6056
6056
  "alternateId": "R1-H",
6057
6057
  "capGroupName": "H",
6058
6058
  "label": "R1"
6059
6059
  },
6060
6060
  {
6061
- "capGroupSmiles": "O[*:2]",
6061
+ "capGroupSMILES": "O[*:2]",
6062
6062
  "alternateId": "R2-OH",
6063
6063
  "capGroupName": "OH",
6064
6064
  "label": "R2"
@@ -6078,13 +6078,13 @@
6078
6078
  "naturalAnalog": "X",
6079
6079
  "rgroups": [
6080
6080
  {
6081
- "capGroupSmiles": "[*:1][H]",
6081
+ "capGroupSMILES": "[*:1][H]",
6082
6082
  "alternateId": "R1-H",
6083
6083
  "capGroupName": "H",
6084
6084
  "label": "R1"
6085
6085
  },
6086
6086
  {
6087
- "capGroupSmiles": "O[*:2]",
6087
+ "capGroupSMILES": "O[*:2]",
6088
6088
  "alternateId": "R2-OH",
6089
6089
  "capGroupName": "OH",
6090
6090
  "label": "R2"
@@ -6104,13 +6104,13 @@
6104
6104
  "naturalAnalog": "X",
6105
6105
  "rgroups": [
6106
6106
  {
6107
- "capGroupSmiles": "[*:1][H]",
6107
+ "capGroupSMILES": "[*:1][H]",
6108
6108
  "alternateId": "R1-H",
6109
6109
  "capGroupName": "H",
6110
6110
  "label": "R1"
6111
6111
  },
6112
6112
  {
6113
- "capGroupSmiles": "O[*:2]",
6113
+ "capGroupSMILES": "O[*:2]",
6114
6114
  "alternateId": "R2-OH",
6115
6115
  "capGroupName": "OH",
6116
6116
  "label": "R2"
@@ -6130,13 +6130,13 @@
6130
6130
  "naturalAnalog": "X",
6131
6131
  "rgroups": [
6132
6132
  {
6133
- "capGroupSmiles": "[*:1][H]",
6133
+ "capGroupSMILES": "[*:1][H]",
6134
6134
  "alternateId": "R1-H",
6135
6135
  "capGroupName": "H",
6136
6136
  "label": "R1"
6137
6137
  },
6138
6138
  {
6139
- "capGroupSmiles": "O[*:2]",
6139
+ "capGroupSMILES": "O[*:2]",
6140
6140
  "alternateId": "R2-OH",
6141
6141
  "capGroupName": "OH",
6142
6142
  "label": "R2"
@@ -6156,13 +6156,13 @@
6156
6156
  "naturalAnalog": "A",
6157
6157
  "rgroups": [
6158
6158
  {
6159
- "capGroupSmiles": "[*:1][H]",
6159
+ "capGroupSMILES": "[*:1][H]",
6160
6160
  "alternateId": "R1-H",
6161
6161
  "capGroupName": "H",
6162
6162
  "label": "R1"
6163
6163
  },
6164
6164
  {
6165
- "capGroupSmiles": "O[*:2]",
6165
+ "capGroupSMILES": "O[*:2]",
6166
6166
  "alternateId": "R2-OH",
6167
6167
  "capGroupName": "OH",
6168
6168
  "label": "R2"
@@ -6182,13 +6182,13 @@
6182
6182
  "naturalAnalog": "X",
6183
6183
  "rgroups": [
6184
6184
  {
6185
- "capGroupSmiles": "[*:1][H]",
6185
+ "capGroupSMILES": "[*:1][H]",
6186
6186
  "alternateId": "R1-H",
6187
6187
  "capGroupName": "H",
6188
6188
  "label": "R1"
6189
6189
  },
6190
6190
  {
6191
- "capGroupSmiles": "O[*:2]",
6191
+ "capGroupSMILES": "O[*:2]",
6192
6192
  "alternateId": "R2-OH",
6193
6193
  "capGroupName": "OH",
6194
6194
  "label": "R2"
@@ -6208,13 +6208,13 @@
6208
6208
  "naturalAnalog": "X",
6209
6209
  "rgroups": [
6210
6210
  {
6211
- "capGroupSmiles": "[*:1][H]",
6211
+ "capGroupSMILES": "[*:1][H]",
6212
6212
  "alternateId": "R1-H",
6213
6213
  "capGroupName": "H",
6214
6214
  "label": "R1"
6215
6215
  },
6216
6216
  {
6217
- "capGroupSmiles": "O[*:2]",
6217
+ "capGroupSMILES": "O[*:2]",
6218
6218
  "alternateId": "R2-OH",
6219
6219
  "capGroupName": "OH",
6220
6220
  "label": "R2"
@@ -6234,13 +6234,13 @@
6234
6234
  "naturalAnalog": "R",
6235
6235
  "rgroups": [
6236
6236
  {
6237
- "capGroupSmiles": "[*:1][H]",
6237
+ "capGroupSMILES": "[*:1][H]",
6238
6238
  "alternateId": "R1-H",
6239
6239
  "capGroupName": "H",
6240
6240
  "label": "R1"
6241
6241
  },
6242
6242
  {
6243
- "capGroupSmiles": "O[*:2]",
6243
+ "capGroupSMILES": "O[*:2]",
6244
6244
  "alternateId": "R2-OH",
6245
6245
  "capGroupName": "OH",
6246
6246
  "label": "R2"
@@ -6260,13 +6260,13 @@
6260
6260
  "naturalAnalog": "F",
6261
6261
  "rgroups": [
6262
6262
  {
6263
- "capGroupSmiles": "[*:1][H]",
6263
+ "capGroupSMILES": "[*:1][H]",
6264
6264
  "alternateId": "R1-H",
6265
6265
  "capGroupName": "H",
6266
6266
  "label": "R1"
6267
6267
  },
6268
6268
  {
6269
- "capGroupSmiles": "O[*:2]",
6269
+ "capGroupSMILES": "O[*:2]",
6270
6270
  "alternateId": "R2-OH",
6271
6271
  "capGroupName": "OH",
6272
6272
  "label": "R2"
@@ -6286,13 +6286,13 @@
6286
6286
  "naturalAnalog": "W",
6287
6287
  "rgroups": [
6288
6288
  {
6289
- "capGroupSmiles": "[*:1][H]",
6289
+ "capGroupSMILES": "[*:1][H]",
6290
6290
  "alternateId": "R1-H",
6291
6291
  "capGroupName": "H",
6292
6292
  "label": "R1"
6293
6293
  },
6294
6294
  {
6295
- "capGroupSmiles": "O[*:2]",
6295
+ "capGroupSMILES": "O[*:2]",
6296
6296
  "alternateId": "R2-OH",
6297
6297
  "capGroupName": "OH",
6298
6298
  "label": "R2"
@@ -6312,7 +6312,7 @@
6312
6312
  "naturalAnalog": "Y",
6313
6313
  "rgroups": [
6314
6314
  {
6315
- "capGroupSmiles": "[*:1][H]",
6315
+ "capGroupSMILES": "[*:1][H]",
6316
6316
  "alternateId": "R1-H",
6317
6317
  "capGroupName": "H",
6318
6318
  "label": "R1"
@@ -6332,13 +6332,13 @@
6332
6332
  "naturalAnalog": "Y",
6333
6333
  "rgroups": [
6334
6334
  {
6335
- "capGroupSmiles": "[*:1][H]",
6335
+ "capGroupSMILES": "[*:1][H]",
6336
6336
  "alternateId": "R1-H",
6337
6337
  "capGroupName": "H",
6338
6338
  "label": "R1"
6339
6339
  },
6340
6340
  {
6341
- "capGroupSmiles": "O[*:2]",
6341
+ "capGroupSMILES": "O[*:2]",
6342
6342
  "alternateId": "R2-OH",
6343
6343
  "capGroupName": "OH",
6344
6344
  "label": "R2"
@@ -6358,13 +6358,13 @@
6358
6358
  "naturalAnalog": "I",
6359
6359
  "rgroups": [
6360
6360
  {
6361
- "capGroupSmiles": "[*:1][H]",
6361
+ "capGroupSMILES": "[*:1][H]",
6362
6362
  "alternateId": "R1-H",
6363
6363
  "capGroupName": "H",
6364
6364
  "label": "R1"
6365
6365
  },
6366
6366
  {
6367
- "capGroupSmiles": "O[*:2]",
6367
+ "capGroupSMILES": "O[*:2]",
6368
6368
  "alternateId": "R2-OH",
6369
6369
  "capGroupName": "OH",
6370
6370
  "label": "R2"
@@ -6384,13 +6384,13 @@
6384
6384
  "naturalAnalog": "K",
6385
6385
  "rgroups": [
6386
6386
  {
6387
- "capGroupSmiles": "[*:1][H]",
6387
+ "capGroupSMILES": "[*:1][H]",
6388
6388
  "alternateId": "R1-H",
6389
6389
  "capGroupName": "H",
6390
6390
  "label": "R1"
6391
6391
  },
6392
6392
  {
6393
- "capGroupSmiles": "O[*:2]",
6393
+ "capGroupSMILES": "O[*:2]",
6394
6394
  "alternateId": "R2-OH",
6395
6395
  "capGroupName": "OH",
6396
6396
  "label": "R2"
@@ -6410,7 +6410,7 @@
6410
6410
  "naturalAnalog": "X",
6411
6411
  "rgroups": [
6412
6412
  {
6413
- "capGroupSmiles": "[*:1][H]",
6413
+ "capGroupSMILES": "[*:1][H]",
6414
6414
  "alternateId": "R1-H",
6415
6415
  "capGroupName": "H",
6416
6416
  "label": "R1"
@@ -6430,7 +6430,7 @@
6430
6430
  "naturalAnalog": "X",
6431
6431
  "rgroups": [
6432
6432
  {
6433
- "capGroupSmiles": "[*:1][H]",
6433
+ "capGroupSMILES": "[*:1][H]",
6434
6434
  "alternateId": "R1-H",
6435
6435
  "capGroupName": "H",
6436
6436
  "label": "R1"
@@ -6450,7 +6450,7 @@
6450
6450
  "naturalAnalog": "X",
6451
6451
  "rgroups": [
6452
6452
  {
6453
- "capGroupSmiles": "[*:1][H]",
6453
+ "capGroupSMILES": "[*:1][H]",
6454
6454
  "alternateId": "R1-H",
6455
6455
  "capGroupName": "H",
6456
6456
  "label": "R1"
@@ -6470,7 +6470,7 @@
6470
6470
  "naturalAnalog": "X",
6471
6471
  "rgroups": [
6472
6472
  {
6473
- "capGroupSmiles": "O[*:2]",
6473
+ "capGroupSMILES": "O[*:2]",
6474
6474
  "alternateId": "R2-OH",
6475
6475
  "capGroupName": "OH",
6476
6476
  "label": "R2"
@@ -6490,13 +6490,13 @@
6490
6490
  "naturalAnalog": "X",
6491
6491
  "rgroups": [
6492
6492
  {
6493
- "capGroupSmiles": "O[*:2]",
6493
+ "capGroupSMILES": "O[*:2]",
6494
6494
  "alternateId": "R2-OH",
6495
6495
  "capGroupName": "OH",
6496
6496
  "label": "R2"
6497
6497
  },
6498
6498
  {
6499
- "capGroupSmiles": "[*:3][H]",
6499
+ "capGroupSMILES": "[*:3][H]",
6500
6500
  "alternateId": "R3-H",
6501
6501
  "capGroupName": "H",
6502
6502
  "label": "R3"
@@ -6516,7 +6516,7 @@
6516
6516
  "naturalAnalog": "X",
6517
6517
  "rgroups": [
6518
6518
  {
6519
- "capGroupSmiles": "O[*:2]",
6519
+ "capGroupSMILES": "O[*:2]",
6520
6520
  "alternateId": "R2-OH",
6521
6521
  "capGroupName": "OH",
6522
6522
  "label": "R2"
@@ -6536,7 +6536,7 @@
6536
6536
  "naturalAnalog": "X",
6537
6537
  "rgroups": [
6538
6538
  {
6539
- "capGroupSmiles": "O[*:2]",
6539
+ "capGroupSMILES": "O[*:2]",
6540
6540
  "alternateId": "R2-OH",
6541
6541
  "capGroupName": "OH",
6542
6542
  "label": "R2"
@@ -6556,7 +6556,7 @@
6556
6556
  "naturalAnalog": "X",
6557
6557
  "rgroups": [
6558
6558
  {
6559
- "capGroupSmiles": "O[*:2]",
6559
+ "capGroupSMILES": "O[*:2]",
6560
6560
  "alternateId": "R2-OH",
6561
6561
  "capGroupName": "OH",
6562
6562
  "label": "R2"
@@ -6576,7 +6576,7 @@
6576
6576
  "naturalAnalog": "G",
6577
6577
  "rgroups": [
6578
6578
  {
6579
- "capGroupSmiles": "O[*:2]",
6579
+ "capGroupSMILES": "O[*:2]",
6580
6580
  "alternateId": "R2-OH",
6581
6581
  "capGroupName": "OH",
6582
6582
  "label": "R2"
@@ -6596,7 +6596,7 @@
6596
6596
  "naturalAnalog": "F",
6597
6597
  "rgroups": [
6598
6598
  {
6599
- "capGroupSmiles": "O[*:2]",
6599
+ "capGroupSMILES": "O[*:2]",
6600
6600
  "alternateId": "R2-OH",
6601
6601
  "capGroupName": "OH",
6602
6602
  "label": "R2"
@@ -6616,7 +6616,7 @@
6616
6616
  "naturalAnalog": "Y",
6617
6617
  "rgroups": [
6618
6618
  {
6619
- "capGroupSmiles": "O[*:2]",
6619
+ "capGroupSMILES": "O[*:2]",
6620
6620
  "alternateId": "R2-OH",
6621
6621
  "capGroupName": "OH",
6622
6622
  "label": "R2"
@@ -6636,7 +6636,7 @@
6636
6636
  "naturalAnalog": "G",
6637
6637
  "rgroups": [
6638
6638
  {
6639
- "capGroupSmiles": "O[*:2]",
6639
+ "capGroupSMILES": "O[*:2]",
6640
6640
  "alternateId": "R2-OH",
6641
6641
  "capGroupName": "OH",
6642
6642
  "label": "R2"
@@ -6656,7 +6656,7 @@
6656
6656
  "naturalAnalog": "V",
6657
6657
  "rgroups": [
6658
6658
  {
6659
- "capGroupSmiles": "O[*:2]",
6659
+ "capGroupSMILES": "O[*:2]",
6660
6660
  "alternateId": "R2-OH",
6661
6661
  "capGroupName": "OH",
6662
6662
  "label": "R2"
@@ -6676,7 +6676,7 @@
6676
6676
  "naturalAnalog": "L",
6677
6677
  "rgroups": [
6678
6678
  {
6679
- "capGroupSmiles": "O[*:2]",
6679
+ "capGroupSMILES": "O[*:2]",
6680
6680
  "alternateId": "R2-OH",
6681
6681
  "capGroupName": "OH",
6682
6682
  "label": "R2"
@@ -6696,7 +6696,7 @@
6696
6696
  "naturalAnalog": "X",
6697
6697
  "rgroups": [
6698
6698
  {
6699
- "capGroupSmiles": "O[*:2]",
6699
+ "capGroupSMILES": "O[*:2]",
6700
6700
  "alternateId": "R2-OH",
6701
6701
  "capGroupName": "OH",
6702
6702
  "label": "R2"
@@ -6716,7 +6716,7 @@
6716
6716
  "naturalAnalog": "X",
6717
6717
  "rgroups": [
6718
6718
  {
6719
- "capGroupSmiles": "O[*:2]",
6719
+ "capGroupSMILES": "O[*:2]",
6720
6720
  "alternateId": "R2-OH",
6721
6721
  "capGroupName": "OH",
6722
6722
  "label": "R2"
@@ -6736,7 +6736,7 @@
6736
6736
  "naturalAnalog": "K",
6737
6737
  "rgroups": [
6738
6738
  {
6739
- "capGroupSmiles": "O[*:2]",
6739
+ "capGroupSMILES": "O[*:2]",
6740
6740
  "alternateId": "R2-OH",
6741
6741
  "capGroupName": "OH",
6742
6742
  "label": "R2"
@@ -6756,7 +6756,7 @@
6756
6756
  "naturalAnalog": "X",
6757
6757
  "rgroups": [
6758
6758
  {
6759
- "capGroupSmiles": "O[*:2]",
6759
+ "capGroupSMILES": "O[*:2]",
6760
6760
  "alternateId": "R2-OH",
6761
6761
  "capGroupName": "OH",
6762
6762
  "label": "R2"
@@ -6776,13 +6776,13 @@
6776
6776
  "naturalAnalog": "F",
6777
6777
  "rgroups": [
6778
6778
  {
6779
- "capGroupSmiles": "[*:1][H]",
6779
+ "capGroupSMILES": "[*:1][H]",
6780
6780
  "alternateId": "R1-H",
6781
6781
  "capGroupName": "H",
6782
6782
  "label": "R1"
6783
6783
  },
6784
6784
  {
6785
- "capGroupSmiles": "O[*:2]",
6785
+ "capGroupSMILES": "O[*:2]",
6786
6786
  "alternateId": "R2-OH",
6787
6787
  "capGroupName": "OH",
6788
6788
  "label": "R2"
@@ -6802,13 +6802,13 @@
6802
6802
  "naturalAnalog": "X",
6803
6803
  "rgroups": [
6804
6804
  {
6805
- "capGroupSmiles": "[*:1][H]",
6805
+ "capGroupSMILES": "[*:1][H]",
6806
6806
  "alternateId": "R1-H",
6807
6807
  "capGroupName": "H",
6808
6808
  "label": "R1"
6809
6809
  },
6810
6810
  {
6811
- "capGroupSmiles": "O[*:2]",
6811
+ "capGroupSMILES": "O[*:2]",
6812
6812
  "alternateId": "R2-OH",
6813
6813
  "capGroupName": "OH",
6814
6814
  "label": "R2"
@@ -6828,13 +6828,13 @@
6828
6828
  "naturalAnalog": "X",
6829
6829
  "rgroups": [
6830
6830
  {
6831
- "capGroupSmiles": "[*:1][H]",
6831
+ "capGroupSMILES": "[*:1][H]",
6832
6832
  "alternateId": "R1-H",
6833
6833
  "capGroupName": "H",
6834
6834
  "label": "R1"
6835
6835
  },
6836
6836
  {
6837
- "capGroupSmiles": "O[*:2]",
6837
+ "capGroupSMILES": "O[*:2]",
6838
6838
  "alternateId": "R2-OH",
6839
6839
  "capGroupName": "OH",
6840
6840
  "label": "R2"
@@ -6854,13 +6854,13 @@
6854
6854
  "naturalAnalog": "X",
6855
6855
  "rgroups": [
6856
6856
  {
6857
- "capGroupSmiles": "[*:1][H]",
6857
+ "capGroupSMILES": "[*:1][H]",
6858
6858
  "alternateId": "R1-H",
6859
6859
  "capGroupName": "H",
6860
6860
  "label": "R1"
6861
6861
  },
6862
6862
  {
6863
- "capGroupSmiles": "O[*:2]",
6863
+ "capGroupSMILES": "O[*:2]",
6864
6864
  "alternateId": "R2-OH",
6865
6865
  "capGroupName": "OH",
6866
6866
  "label": "R2"
@@ -6880,13 +6880,13 @@
6880
6880
  "naturalAnalog": "X",
6881
6881
  "rgroups": [
6882
6882
  {
6883
- "capGroupSmiles": "[*:1][H]",
6883
+ "capGroupSMILES": "[*:1][H]",
6884
6884
  "alternateId": "R1-H",
6885
6885
  "capGroupName": "H",
6886
6886
  "label": "R1"
6887
6887
  },
6888
6888
  {
6889
- "capGroupSmiles": "O[*:2]",
6889
+ "capGroupSMILES": "O[*:2]",
6890
6890
  "alternateId": "R2-OH",
6891
6891
  "capGroupName": "OH",
6892
6892
  "label": "R2"
@@ -6906,13 +6906,13 @@
6906
6906
  "naturalAnalog": "X",
6907
6907
  "rgroups": [
6908
6908
  {
6909
- "capGroupSmiles": "[*:1][H]",
6909
+ "capGroupSMILES": "[*:1][H]",
6910
6910
  "alternateId": "R1-H",
6911
6911
  "capGroupName": "H",
6912
6912
  "label": "R1"
6913
6913
  },
6914
6914
  {
6915
- "capGroupSmiles": "O[*:2]",
6915
+ "capGroupSMILES": "O[*:2]",
6916
6916
  "alternateId": "R2-OH",
6917
6917
  "capGroupName": "OH",
6918
6918
  "label": "R2"
@@ -6932,13 +6932,13 @@
6932
6932
  "naturalAnalog": "C",
6933
6933
  "rgroups": [
6934
6934
  {
6935
- "capGroupSmiles": "[*:1][H]",
6935
+ "capGroupSMILES": "[*:1][H]",
6936
6936
  "alternateId": "R1-H",
6937
6937
  "capGroupName": "H",
6938
6938
  "label": "R1"
6939
6939
  },
6940
6940
  {
6941
- "capGroupSmiles": "O[*:2]",
6941
+ "capGroupSMILES": "O[*:2]",
6942
6942
  "alternateId": "R2-OH",
6943
6943
  "capGroupName": "OH",
6944
6944
  "label": "R2"
@@ -6958,7 +6958,7 @@
6958
6958
  "naturalAnalog": "X",
6959
6959
  "rgroups": [
6960
6960
  {
6961
- "capGroupSmiles": "[*:1][H]",
6961
+ "capGroupSMILES": "[*:1][H]",
6962
6962
  "alternateId": "R1-H",
6963
6963
  "capGroupName": "H",
6964
6964
  "label": "R1"
@@ -6978,7 +6978,7 @@
6978
6978
  "naturalAnalog": "P",
6979
6979
  "rgroups": [
6980
6980
  {
6981
- "capGroupSmiles": "[*:1][H]",
6981
+ "capGroupSMILES": "[*:1][H]",
6982
6982
  "alternateId": "R1-H",
6983
6983
  "capGroupName": "H",
6984
6984
  "label": "R1"
@@ -6998,7 +6998,7 @@
6998
6998
  "naturalAnalog": "L",
6999
6999
  "rgroups": [
7000
7000
  {
7001
- "capGroupSmiles": "[*:1][H]",
7001
+ "capGroupSMILES": "[*:1][H]",
7002
7002
  "alternateId": "R1-H",
7003
7003
  "capGroupName": "H",
7004
7004
  "label": "R1"
@@ -7018,7 +7018,7 @@
7018
7018
  "naturalAnalog": "F",
7019
7019
  "rgroups": [
7020
7020
  {
7021
- "capGroupSmiles": "[*:1][H]",
7021
+ "capGroupSMILES": "[*:1][H]",
7022
7022
  "alternateId": "R1-H",
7023
7023
  "capGroupName": "H",
7024
7024
  "label": "R1"
@@ -7038,7 +7038,7 @@
7038
7038
  "naturalAnalog": "T",
7039
7039
  "rgroups": [
7040
7040
  {
7041
- "capGroupSmiles": "[*:1][H]",
7041
+ "capGroupSMILES": "[*:1][H]",
7042
7042
  "alternateId": "R1-H",
7043
7043
  "capGroupName": "H",
7044
7044
  "label": "R1"
@@ -7058,7 +7058,7 @@
7058
7058
  "naturalAnalog": "G",
7059
7059
  "rgroups": [
7060
7060
  {
7061
- "capGroupSmiles": "[*:1][H]",
7061
+ "capGroupSMILES": "[*:1][H]",
7062
7062
  "alternateId": "R1-H",
7063
7063
  "capGroupName": "H",
7064
7064
  "label": "R1"
@@ -7078,7 +7078,7 @@
7078
7078
  "naturalAnalog": "L",
7079
7079
  "rgroups": [
7080
7080
  {
7081
- "capGroupSmiles": "[*:1][H]",
7081
+ "capGroupSMILES": "[*:1][H]",
7082
7082
  "alternateId": "R1-H",
7083
7083
  "capGroupName": "H",
7084
7084
  "label": "R1"
@@ -7098,7 +7098,7 @@
7098
7098
  "naturalAnalog": "F",
7099
7099
  "rgroups": [
7100
7100
  {
7101
- "capGroupSmiles": "[*:1][H]",
7101
+ "capGroupSMILES": "[*:1][H]",
7102
7102
  "alternateId": "R1-H",
7103
7103
  "capGroupName": "H",
7104
7104
  "label": "R1"
@@ -7118,13 +7118,13 @@
7118
7118
  "naturalAnalog": "R",
7119
7119
  "rgroups": [
7120
7120
  {
7121
- "capGroupSmiles": "[*:1][H]",
7121
+ "capGroupSMILES": "[*:1][H]",
7122
7122
  "alternateId": "R1-H",
7123
7123
  "capGroupName": "H",
7124
7124
  "label": "R1"
7125
7125
  },
7126
7126
  {
7127
- "capGroupSmiles": "O[*:2]",
7127
+ "capGroupSMILES": "O[*:2]",
7128
7128
  "alternateId": "R2-OH",
7129
7129
  "capGroupName": "OH",
7130
7130
  "label": "R2"
@@ -7144,13 +7144,13 @@
7144
7144
  "naturalAnalog": "M",
7145
7145
  "rgroups": [
7146
7146
  {
7147
- "capGroupSmiles": "[*:1][H]",
7147
+ "capGroupSMILES": "[*:1][H]",
7148
7148
  "alternateId": "R1-H",
7149
7149
  "capGroupName": "H",
7150
7150
  "label": "R1"
7151
7151
  },
7152
7152
  {
7153
- "capGroupSmiles": "O[*:2]",
7153
+ "capGroupSMILES": "O[*:2]",
7154
7154
  "alternateId": "R2-OH",
7155
7155
  "capGroupName": "OH",
7156
7156
  "label": "R2"
@@ -7170,13 +7170,13 @@
7170
7170
  "naturalAnalog": "Y",
7171
7171
  "rgroups": [
7172
7172
  {
7173
- "capGroupSmiles": "[*:1][H]",
7173
+ "capGroupSMILES": "[*:1][H]",
7174
7174
  "alternateId": "R1-H",
7175
7175
  "capGroupName": "H",
7176
7176
  "label": "R1"
7177
7177
  },
7178
7178
  {
7179
- "capGroupSmiles": "O[*:2]",
7179
+ "capGroupSMILES": "O[*:2]",
7180
7180
  "alternateId": "R2-OH",
7181
7181
  "capGroupName": "OH",
7182
7182
  "label": "R2"
@@ -7196,13 +7196,13 @@
7196
7196
  "naturalAnalog": "X",
7197
7197
  "rgroups": [
7198
7198
  {
7199
- "capGroupSmiles": "[*:1][H]",
7199
+ "capGroupSMILES": "[*:1][H]",
7200
7200
  "alternateId": "R1-H",
7201
7201
  "capGroupName": "H",
7202
7202
  "label": "R1"
7203
7203
  },
7204
7204
  {
7205
- "capGroupSmiles": "O[*:2]",
7205
+ "capGroupSMILES": "O[*:2]",
7206
7206
  "alternateId": "R2-OH",
7207
7207
  "capGroupName": "OH",
7208
7208
  "label": "R2"
@@ -7222,13 +7222,13 @@
7222
7222
  "naturalAnalog": "X",
7223
7223
  "rgroups": [
7224
7224
  {
7225
- "capGroupSmiles": "[*:1][H]",
7225
+ "capGroupSMILES": "[*:1][H]",
7226
7226
  "alternateId": "R1-H",
7227
7227
  "capGroupName": "H",
7228
7228
  "label": "R1"
7229
7229
  },
7230
7230
  {
7231
- "capGroupSmiles": "O[*:2]",
7231
+ "capGroupSMILES": "O[*:2]",
7232
7232
  "alternateId": "R2-OH",
7233
7233
  "capGroupName": "OH",
7234
7234
  "label": "R2"
@@ -7248,13 +7248,13 @@
7248
7248
  "naturalAnalog": "F",
7249
7249
  "rgroups": [
7250
7250
  {
7251
- "capGroupSmiles": "[*:1][H]",
7251
+ "capGroupSMILES": "[*:1][H]",
7252
7252
  "alternateId": "R1-H",
7253
7253
  "capGroupName": "H",
7254
7254
  "label": "R1"
7255
7255
  },
7256
7256
  {
7257
- "capGroupSmiles": "O[*:2]",
7257
+ "capGroupSMILES": "O[*:2]",
7258
7258
  "alternateId": "R2-OH",
7259
7259
  "capGroupName": "OH",
7260
7260
  "label": "R2"
@@ -7274,13 +7274,13 @@
7274
7274
  "naturalAnalog": "F",
7275
7275
  "rgroups": [
7276
7276
  {
7277
- "capGroupSmiles": "[*:1][H]",
7277
+ "capGroupSMILES": "[*:1][H]",
7278
7278
  "alternateId": "R1-H",
7279
7279
  "capGroupName": "H",
7280
7280
  "label": "R1"
7281
7281
  },
7282
7282
  {
7283
- "capGroupSmiles": "O[*:2]",
7283
+ "capGroupSMILES": "O[*:2]",
7284
7284
  "alternateId": "R2-OH",
7285
7285
  "capGroupName": "OH",
7286
7286
  "label": "R2"
@@ -7300,13 +7300,13 @@
7300
7300
  "naturalAnalog": "F",
7301
7301
  "rgroups": [
7302
7302
  {
7303
- "capGroupSmiles": "[*:1][H]",
7303
+ "capGroupSMILES": "[*:1][H]",
7304
7304
  "alternateId": "R1-H",
7305
7305
  "capGroupName": "H",
7306
7306
  "label": "R1"
7307
7307
  },
7308
7308
  {
7309
- "capGroupSmiles": "O[*:2]",
7309
+ "capGroupSMILES": "O[*:2]",
7310
7310
  "alternateId": "R2-OH",
7311
7311
  "capGroupName": "OH",
7312
7312
  "label": "R2"
@@ -7326,13 +7326,13 @@
7326
7326
  "naturalAnalog": "F",
7327
7327
  "rgroups": [
7328
7328
  {
7329
- "capGroupSmiles": "[*:1][H]",
7329
+ "capGroupSMILES": "[*:1][H]",
7330
7330
  "alternateId": "R1-H",
7331
7331
  "capGroupName": "H",
7332
7332
  "label": "R1"
7333
7333
  },
7334
7334
  {
7335
- "capGroupSmiles": "O[*:2]",
7335
+ "capGroupSMILES": "O[*:2]",
7336
7336
  "alternateId": "R2-OH",
7337
7337
  "capGroupName": "OH",
7338
7338
  "label": "R2"
@@ -7352,13 +7352,13 @@
7352
7352
  "naturalAnalog": "F",
7353
7353
  "rgroups": [
7354
7354
  {
7355
- "capGroupSmiles": "[*:1][H]",
7355
+ "capGroupSMILES": "[*:1][H]",
7356
7356
  "alternateId": "R1-H",
7357
7357
  "capGroupName": "H",
7358
7358
  "label": "R1"
7359
7359
  },
7360
7360
  {
7361
- "capGroupSmiles": "O[*:2]",
7361
+ "capGroupSMILES": "O[*:2]",
7362
7362
  "alternateId": "R2-OH",
7363
7363
  "capGroupName": "OH",
7364
7364
  "label": "R2"
@@ -7378,13 +7378,13 @@
7378
7378
  "naturalAnalog": "W",
7379
7379
  "rgroups": [
7380
7380
  {
7381
- "capGroupSmiles": "[*:1][H]",
7381
+ "capGroupSMILES": "[*:1][H]",
7382
7382
  "alternateId": "R1-H",
7383
7383
  "capGroupName": "H",
7384
7384
  "label": "R1"
7385
7385
  },
7386
7386
  {
7387
- "capGroupSmiles": "O[*:2]",
7387
+ "capGroupSMILES": "O[*:2]",
7388
7388
  "alternateId": "R2-OH",
7389
7389
  "capGroupName": "OH",
7390
7390
  "label": "R2"
@@ -7404,13 +7404,13 @@
7404
7404
  "naturalAnalog": "W",
7405
7405
  "rgroups": [
7406
7406
  {
7407
- "capGroupSmiles": "[*:1][H]",
7407
+ "capGroupSMILES": "[*:1][H]",
7408
7408
  "alternateId": "R1-H",
7409
7409
  "capGroupName": "H",
7410
7410
  "label": "R1"
7411
7411
  },
7412
7412
  {
7413
- "capGroupSmiles": "O[*:2]",
7413
+ "capGroupSMILES": "O[*:2]",
7414
7414
  "alternateId": "R2-OH",
7415
7415
  "capGroupName": "OH",
7416
7416
  "label": "R2"
@@ -7430,13 +7430,13 @@
7430
7430
  "naturalAnalog": "Y",
7431
7431
  "rgroups": [
7432
7432
  {
7433
- "capGroupSmiles": "[*:1][H]",
7433
+ "capGroupSMILES": "[*:1][H]",
7434
7434
  "alternateId": "R1-H",
7435
7435
  "capGroupName": "H",
7436
7436
  "label": "R1"
7437
7437
  },
7438
7438
  {
7439
- "capGroupSmiles": "O[*:2]",
7439
+ "capGroupSMILES": "O[*:2]",
7440
7440
  "alternateId": "R2-OH",
7441
7441
  "capGroupName": "OH",
7442
7442
  "label": "R2"
@@ -7456,13 +7456,13 @@
7456
7456
  "naturalAnalog": "Y",
7457
7457
  "rgroups": [
7458
7458
  {
7459
- "capGroupSmiles": "[*:1][H]",
7459
+ "capGroupSMILES": "[*:1][H]",
7460
7460
  "alternateId": "R1-H",
7461
7461
  "capGroupName": "H",
7462
7462
  "label": "R1"
7463
7463
  },
7464
7464
  {
7465
- "capGroupSmiles": "O[*:2]",
7465
+ "capGroupSMILES": "O[*:2]",
7466
7466
  "alternateId": "R2-OH",
7467
7467
  "capGroupName": "OH",
7468
7468
  "label": "R2"
@@ -7482,13 +7482,13 @@
7482
7482
  "naturalAnalog": "Y",
7483
7483
  "rgroups": [
7484
7484
  {
7485
- "capGroupSmiles": "[*:1][H]",
7485
+ "capGroupSMILES": "[*:1][H]",
7486
7486
  "alternateId": "R1-H",
7487
7487
  "capGroupName": "H",
7488
7488
  "label": "R1"
7489
7489
  },
7490
7490
  {
7491
- "capGroupSmiles": "O[*:2]",
7491
+ "capGroupSMILES": "O[*:2]",
7492
7492
  "alternateId": "R2-OH",
7493
7493
  "capGroupName": "OH",
7494
7494
  "label": "R2"
@@ -7508,13 +7508,13 @@
7508
7508
  "naturalAnalog": "Y",
7509
7509
  "rgroups": [
7510
7510
  {
7511
- "capGroupSmiles": "[*:1][H]",
7511
+ "capGroupSMILES": "[*:1][H]",
7512
7512
  "alternateId": "R1-H",
7513
7513
  "capGroupName": "H",
7514
7514
  "label": "R1"
7515
7515
  },
7516
7516
  {
7517
- "capGroupSmiles": "O[*:2]",
7517
+ "capGroupSMILES": "O[*:2]",
7518
7518
  "alternateId": "R2-OH",
7519
7519
  "capGroupName": "OH",
7520
7520
  "label": "R2"
@@ -7534,13 +7534,13 @@
7534
7534
  "naturalAnalog": "P",
7535
7535
  "rgroups": [
7536
7536
  {
7537
- "capGroupSmiles": "[*:1][H]",
7537
+ "capGroupSMILES": "[*:1][H]",
7538
7538
  "alternateId": "R1-H",
7539
7539
  "capGroupName": "H",
7540
7540
  "label": "R1"
7541
7541
  },
7542
7542
  {
7543
- "capGroupSmiles": "O[*:2]",
7543
+ "capGroupSMILES": "O[*:2]",
7544
7544
  "alternateId": "R2-OH",
7545
7545
  "capGroupName": "OH",
7546
7546
  "label": "R2"
@@ -7560,13 +7560,13 @@
7560
7560
  "naturalAnalog": "T",
7561
7561
  "rgroups": [
7562
7562
  {
7563
- "capGroupSmiles": "[*:1][H]",
7563
+ "capGroupSMILES": "[*:1][H]",
7564
7564
  "alternateId": "R1-H",
7565
7565
  "capGroupName": "H",
7566
7566
  "label": "R1"
7567
7567
  },
7568
7568
  {
7569
- "capGroupSmiles": "O[*:2]",
7569
+ "capGroupSMILES": "O[*:2]",
7570
7570
  "alternateId": "R2-OH",
7571
7571
  "capGroupName": "OH",
7572
7572
  "label": "R2"
@@ -7586,13 +7586,13 @@
7586
7586
  "naturalAnalog": "X",
7587
7587
  "rgroups": [
7588
7588
  {
7589
- "capGroupSmiles": "[*:1][H]",
7589
+ "capGroupSMILES": "[*:1][H]",
7590
7590
  "alternateId": "R1-H",
7591
7591
  "capGroupName": "H",
7592
7592
  "label": "R1"
7593
7593
  },
7594
7594
  {
7595
- "capGroupSmiles": "O[*:2]",
7595
+ "capGroupSMILES": "O[*:2]",
7596
7596
  "alternateId": "R2-OH",
7597
7597
  "capGroupName": "OH",
7598
7598
  "label": "R2"
@@ -7612,13 +7612,13 @@
7612
7612
  "naturalAnalog": "Y",
7613
7613
  "rgroups": [
7614
7614
  {
7615
- "capGroupSmiles": "[*:1][H]",
7615
+ "capGroupSMILES": "[*:1][H]",
7616
7616
  "alternateId": "R1-H",
7617
7617
  "capGroupName": "H",
7618
7618
  "label": "R1"
7619
7619
  },
7620
7620
  {
7621
- "capGroupSmiles": "O[*:2]",
7621
+ "capGroupSMILES": "O[*:2]",
7622
7622
  "alternateId": "R2-OH",
7623
7623
  "capGroupName": "OH",
7624
7624
  "label": "R2"
@@ -7638,13 +7638,13 @@
7638
7638
  "naturalAnalog": "X",
7639
7639
  "rgroups": [
7640
7640
  {
7641
- "capGroupSmiles": "[*:1][H]",
7641
+ "capGroupSMILES": "[*:1][H]",
7642
7642
  "alternateId": "R1-H",
7643
7643
  "capGroupName": "H",
7644
7644
  "label": "R1"
7645
7645
  },
7646
7646
  {
7647
- "capGroupSmiles": "O[*:2]",
7647
+ "capGroupSMILES": "O[*:2]",
7648
7648
  "alternateId": "R2-OH",
7649
7649
  "capGroupName": "OH",
7650
7650
  "label": "R2"
@@ -7664,13 +7664,13 @@
7664
7664
  "naturalAnalog": "X",
7665
7665
  "rgroups": [
7666
7666
  {
7667
- "capGroupSmiles": "[*:1][H]",
7667
+ "capGroupSMILES": "[*:1][H]",
7668
7668
  "alternateId": "R1-H",
7669
7669
  "capGroupName": "H",
7670
7670
  "label": "R1"
7671
7671
  },
7672
7672
  {
7673
- "capGroupSmiles": "O[*:2]",
7673
+ "capGroupSMILES": "O[*:2]",
7674
7674
  "alternateId": "R2-OH",
7675
7675
  "capGroupName": "OH",
7676
7676
  "label": "R2"
@@ -7690,13 +7690,13 @@
7690
7690
  "naturalAnalog": "C",
7691
7691
  "rgroups": [
7692
7692
  {
7693
- "capGroupSmiles": "[*:1][H]",
7693
+ "capGroupSMILES": "[*:1][H]",
7694
7694
  "alternateId": "R1-H",
7695
7695
  "capGroupName": "H",
7696
7696
  "label": "R1"
7697
7697
  },
7698
7698
  {
7699
- "capGroupSmiles": "O[*:2]",
7699
+ "capGroupSMILES": "O[*:2]",
7700
7700
  "alternateId": "R2-OH",
7701
7701
  "capGroupName": "OH",
7702
7702
  "label": "R2"
@@ -7716,13 +7716,13 @@
7716
7716
  "naturalAnalog": "X",
7717
7717
  "rgroups": [
7718
7718
  {
7719
- "capGroupSmiles": "[*:1][H]",
7719
+ "capGroupSMILES": "[*:1][H]",
7720
7720
  "alternateId": "R1-H",
7721
7721
  "capGroupName": "H",
7722
7722
  "label": "R1"
7723
7723
  },
7724
7724
  {
7725
- "capGroupSmiles": "O[*:2]",
7725
+ "capGroupSMILES": "O[*:2]",
7726
7726
  "alternateId": "R2-OH",
7727
7727
  "capGroupName": "OH",
7728
7728
  "label": "R2"
@@ -7742,13 +7742,13 @@
7742
7742
  "naturalAnalog": "R",
7743
7743
  "rgroups": [
7744
7744
  {
7745
- "capGroupSmiles": "[*:1][H]",
7745
+ "capGroupSMILES": "[*:1][H]",
7746
7746
  "alternateId": "R1-H",
7747
7747
  "capGroupName": "H",
7748
7748
  "label": "R1"
7749
7749
  },
7750
7750
  {
7751
- "capGroupSmiles": "O[*:2]",
7751
+ "capGroupSMILES": "O[*:2]",
7752
7752
  "alternateId": "R2-OH",
7753
7753
  "capGroupName": "OH",
7754
7754
  "label": "R2"
@@ -7768,13 +7768,13 @@
7768
7768
  "naturalAnalog": "H",
7769
7769
  "rgroups": [
7770
7770
  {
7771
- "capGroupSmiles": "[*:1][H]",
7771
+ "capGroupSMILES": "[*:1][H]",
7772
7772
  "alternateId": "R1-H",
7773
7773
  "capGroupName": "H",
7774
7774
  "label": "R1"
7775
7775
  },
7776
7776
  {
7777
- "capGroupSmiles": "O[*:2]",
7777
+ "capGroupSMILES": "O[*:2]",
7778
7778
  "alternateId": "R2-OH",
7779
7779
  "capGroupName": "OH",
7780
7780
  "label": "R2"
@@ -7794,13 +7794,13 @@
7794
7794
  "naturalAnalog": "H",
7795
7795
  "rgroups": [
7796
7796
  {
7797
- "capGroupSmiles": "[*:1][H]",
7797
+ "capGroupSMILES": "[*:1][H]",
7798
7798
  "alternateId": "R1-H",
7799
7799
  "capGroupName": "H",
7800
7800
  "label": "R1"
7801
7801
  },
7802
7802
  {
7803
- "capGroupSmiles": "O[*:2]",
7803
+ "capGroupSMILES": "O[*:2]",
7804
7804
  "alternateId": "R2-OH",
7805
7805
  "capGroupName": "OH",
7806
7806
  "label": "R2"
@@ -7820,13 +7820,13 @@
7820
7820
  "naturalAnalog": "K",
7821
7821
  "rgroups": [
7822
7822
  {
7823
- "capGroupSmiles": "[*:1][H]",
7823
+ "capGroupSMILES": "[*:1][H]",
7824
7824
  "alternateId": "R1-H",
7825
7825
  "capGroupName": "H",
7826
7826
  "label": "R1"
7827
7827
  },
7828
7828
  {
7829
- "capGroupSmiles": "O[*:2]",
7829
+ "capGroupSMILES": "O[*:2]",
7830
7830
  "alternateId": "R2-OH",
7831
7831
  "capGroupName": "OH",
7832
7832
  "label": "R2"
@@ -7846,13 +7846,13 @@
7846
7846
  "naturalAnalog": "X",
7847
7847
  "rgroups": [
7848
7848
  {
7849
- "capGroupSmiles": "[*:1][H]",
7849
+ "capGroupSMILES": "[*:1][H]",
7850
7850
  "alternateId": "R1-H",
7851
7851
  "capGroupName": "H",
7852
7852
  "label": "R1"
7853
7853
  },
7854
7854
  {
7855
- "capGroupSmiles": "O[*:2]",
7855
+ "capGroupSMILES": "O[*:2]",
7856
7856
  "alternateId": "R2-OH",
7857
7857
  "capGroupName": "OH",
7858
7858
  "label": "R2"
@@ -7872,13 +7872,13 @@
7872
7872
  "naturalAnalog": "X",
7873
7873
  "rgroups": [
7874
7874
  {
7875
- "capGroupSmiles": "[*:1][H]",
7875
+ "capGroupSMILES": "[*:1][H]",
7876
7876
  "alternateId": "R1-H",
7877
7877
  "capGroupName": "H",
7878
7878
  "label": "R1"
7879
7879
  },
7880
7880
  {
7881
- "capGroupSmiles": "O[*:2]",
7881
+ "capGroupSMILES": "O[*:2]",
7882
7882
  "alternateId": "R2-OH",
7883
7883
  "capGroupName": "OH",
7884
7884
  "label": "R2"
@@ -7898,13 +7898,13 @@
7898
7898
  "naturalAnalog": "X",
7899
7899
  "rgroups": [
7900
7900
  {
7901
- "capGroupSmiles": "[*:1][H]",
7901
+ "capGroupSMILES": "[*:1][H]",
7902
7902
  "alternateId": "R1-H",
7903
7903
  "capGroupName": "H",
7904
7904
  "label": "R1"
7905
7905
  },
7906
7906
  {
7907
- "capGroupSmiles": "O[*:2]",
7907
+ "capGroupSMILES": "O[*:2]",
7908
7908
  "alternateId": "R2-OH",
7909
7909
  "capGroupName": "OH",
7910
7910
  "label": "R2"
@@ -7924,13 +7924,13 @@
7924
7924
  "naturalAnalog": "A",
7925
7925
  "rgroups": [
7926
7926
  {
7927
- "capGroupSmiles": "[*:1][H]",
7927
+ "capGroupSMILES": "[*:1][H]",
7928
7928
  "alternateId": "R1-H",
7929
7929
  "capGroupName": "H",
7930
7930
  "label": "R1"
7931
7931
  },
7932
7932
  {
7933
- "capGroupSmiles": "O[*:2]",
7933
+ "capGroupSMILES": "O[*:2]",
7934
7934
  "alternateId": "R2-OH",
7935
7935
  "capGroupName": "OH",
7936
7936
  "label": "R2"
@@ -7950,13 +7950,13 @@
7950
7950
  "naturalAnalog": "R",
7951
7951
  "rgroups": [
7952
7952
  {
7953
- "capGroupSmiles": "[*:1][H]",
7953
+ "capGroupSMILES": "[*:1][H]",
7954
7954
  "alternateId": "R1-H",
7955
7955
  "capGroupName": "H",
7956
7956
  "label": "R1"
7957
7957
  },
7958
7958
  {
7959
- "capGroupSmiles": "O[*:2]",
7959
+ "capGroupSMILES": "O[*:2]",
7960
7960
  "alternateId": "R2-OH",
7961
7961
  "capGroupName": "OH",
7962
7962
  "label": "R2"
@@ -7976,13 +7976,13 @@
7976
7976
  "naturalAnalog": "M",
7977
7977
  "rgroups": [
7978
7978
  {
7979
- "capGroupSmiles": "[*:1][H]",
7979
+ "capGroupSMILES": "[*:1][H]",
7980
7980
  "alternateId": "R1-H",
7981
7981
  "capGroupName": "H",
7982
7982
  "label": "R1"
7983
7983
  },
7984
7984
  {
7985
- "capGroupSmiles": "O[*:2]",
7985
+ "capGroupSMILES": "O[*:2]",
7986
7986
  "alternateId": "R2-OH",
7987
7987
  "capGroupName": "OH",
7988
7988
  "label": "R2"
@@ -8002,13 +8002,13 @@
8002
8002
  "naturalAnalog": "H",
8003
8003
  "rgroups": [
8004
8004
  {
8005
- "capGroupSmiles": "[*:1][H]",
8005
+ "capGroupSMILES": "[*:1][H]",
8006
8006
  "alternateId": "R1-H",
8007
8007
  "capGroupName": "H",
8008
8008
  "label": "R1"
8009
8009
  },
8010
8010
  {
8011
- "capGroupSmiles": "O[*:2]",
8011
+ "capGroupSMILES": "O[*:2]",
8012
8012
  "alternateId": "R2-OH",
8013
8013
  "capGroupName": "OH",
8014
8014
  "label": "R2"
@@ -8028,13 +8028,13 @@
8028
8028
  "naturalAnalog": "Y",
8029
8029
  "rgroups": [
8030
8030
  {
8031
- "capGroupSmiles": "[*:1][H]",
8031
+ "capGroupSMILES": "[*:1][H]",
8032
8032
  "alternateId": "R1-H",
8033
8033
  "capGroupName": "H",
8034
8034
  "label": "R1"
8035
8035
  },
8036
8036
  {
8037
- "capGroupSmiles": "O[*:2]",
8037
+ "capGroupSMILES": "O[*:2]",
8038
8038
  "alternateId": "R2-OH",
8039
8039
  "capGroupName": "OH",
8040
8040
  "label": "R2"
@@ -8054,13 +8054,13 @@
8054
8054
  "naturalAnalog": "F",
8055
8055
  "rgroups": [
8056
8056
  {
8057
- "capGroupSmiles": "[*:1][H]",
8057
+ "capGroupSMILES": "[*:1][H]",
8058
8058
  "alternateId": "R1-H",
8059
8059
  "capGroupName": "H",
8060
8060
  "label": "R1"
8061
8061
  },
8062
8062
  {
8063
- "capGroupSmiles": "O[*:2]",
8063
+ "capGroupSMILES": "O[*:2]",
8064
8064
  "alternateId": "R2-OH",
8065
8065
  "capGroupName": "OH",
8066
8066
  "label": "R2"