@datagrok/eda 1.4.11 → 1.4.13

package/eslintrc.json

@@ -0,0 +1,45 @@
+{
+  "env": {
+    "browser": true,
+    "es2022": true
+  },
+  "extends": [
+    "google"
+  ],
+  "parser": "@typescript-eslint/parser",
+  "parserOptions": {
+    "ecmaVersion": 12,
+    "sourceType": "module"
+  },
+  "plugins": [
+    "@typescript-eslint"
+  ],
+  "rules": {
+    "no-unused-vars": "off",
+        "@typescript-eslint/no-unused-vars": ["warn", { "varsIgnorePattern": "^(_|ui$|grok$|DG$)", "argsIgnorePattern": "^_"}],
+    "indent": [
+      "error",
+      2
+    ],
+    "max-len": [
+      "error",
+      120
+    ],
+    "require-jsdoc": "off",
+    "valid-jsdoc": "off",
+    "spaced-comment": "off",
+    "linebreak-style": "off",
+    "curly": [
+      "error",
+      "multi-or-nest"
+    ],
+    "brace-style": [
+      "error",
+      "1tbs",
+      {
+        "allowSingleLine": true
+      }
+    ],
+    "block-spacing": 2
+  }
+}

package/files/drugs-props-test.csv

@@ -0,0 +1,126 @@
+Drug,TPSA,TPSA_S,HBA,HBD,MW,nAtoms,cLogD_ACD_v15,mapKa,cLogP_Biobyte,mbpKa,cLogP_ACD_v15,ALogP98,Smiles
+Abacavir,101.88,101.88,6,3,286.33232,21,0.72,0.81,6.53,0.72,0.63,0.5,n3c1c(ncn1[C@H]2/C=C\[C@@H](CO)C2)c(nc3N)NC4CC4
+Acetohexamide,92.34,100.72,4,2,324.39529,22,0.46,4.3,2.25,2.44,2.119,0.47,O=C(NC1CCCCC1)NS(=O)(=O)c2ccc(C(=O)C)cc2
+Acetyldigitoxin,188.9,188.9,14,4,806.97574,57,3.1,3.46,3.1,3.48,0.91,0,O=C\1OC/C(=C/1)[C@H]2CC[C@@]8(O)[C@]2(C)CC[C@H]7[C@H]8CC[C@H]6[C@]7(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC(=O)C)C3)[C@@H](O)C4)C)[C@@H](O)C5)C)C6
+Acrivastine,53.43,53.43,4,1,348.43816,26,2.03,1.46,8.88,4.55,4.601,0.27,O=C(O)\C=C\c3nc(\C(=C\CN1CCCC1)c2ccc(cc2)C)ccc3
+Acyclovir,114.76,114.76,7,3,225.20464,16,-1.76,-2.6,3.15,-1.76,-1.423,0.38,O=C2/N=C(\Nc1n(cnc12)COCCO)N
+Adefovir,146.19,146.19,8,3,273.18574,18,-5.96,2.1,-1.87,4.32,-2.06,-1.289,O=P(O)(O)COCCn1c2ncnc(c2nc1)N
+Albuterol,72.72,72.72,4,4,239.31073,17,-2.12,0.06,0.01,0.941,0.54,1,OCc1cc(ccc1O)C(O)CNC(C)(C)C
+Alendronate,180.92,180.92,8,6,249.09604,14,-7.91,1.42,-5.64,10.31,-3.52,-1.203,O=P(O)(O)C(O)(CCCN)P(=O)(O)O
+Alfuzosin,111.83,111.83,8,2,389.44877,28,-1.91,2.55,8.6,-1,1.418,0.53,O=C(NCCCN(c2nc1cc(OC)c(OC)cc1c(n2)N)C)C3OCCC3
+Aliskiren,146.13,146.13,7,4,551.75831,39,0.07,3.51,9.78,2.74,3.327,0.73,O=C(N)C(C)(C)CNC(=O)[C@H](C(C)C)C[C@H](O)[C@@H](N)C[C@@H](C(C)C)Cc1cc(OCCCOC)c(OC)cc1
+Allopurinol,74.69,74.69,4,2,136.11146,10,-4.29,1.12,0.63,10.06,-1.33,0.051,c1c2c([nH]n1)ncnc2O
+Alogliptin,93.66,93.66,5,1,339.39163,25,-0.48,1.54,9.89,1.84,1.795,0.39,N#Cc3ccccc3CN\1C(=O)N(C)C(=O)/C=C/1N2CCC[C@@H](N)C2
+Alosetron,53.92,53.92,2,1,294.35101,22,0.72,1.74,7,0.88,1.654,0.29,O=C1N(CCc3c1c2ccccc2n3C)Cc4ncnc4C
+Altretamine,48.39,48.39,6,0,210.27941,15,2.32,1.67,6.07,2.42,1.995,0.67,n1c(nc(nc1N(C)C)N(C)C)N(C)C
+Alvimopan,89.87,89.87,5,3,424.53257,31,0.74,3.43,2.16,8.84,3.38,3.545,O=C(O)CNC(=O)[C@@H](Cc1ccccc1)CN3CC[C@@](c2cccc(O)c2)([C@H](C3)C)C
+Ambenonium,58.2,58.2,2,2,537.56467,36,-2.85,0.18,-2.85,2.186,0.5,2,Clc1ccccc1C[N+](CC)(CC)CCNC(=O)C(=O)NCC[N+](Cc2ccccc2Cl)(CC)CC
+Ambrisentan,81.54,81.54,6,1,378.42108,28,2.51,0.97,3.75,2.84,6.24,3.659,O=C(O)[C@@H](Oc1nc(cc(n1)C)C)C(OC)(c2ccccc2)c3ccccc3
+Amiloride,159.29,159.29,8,4,229.62702,15,2.9,-2.22,2.29,2.9,-0.748,0,Clc1nc(C(=O)\N=C(/N)N)c(nc1N)N
+Aminocaproic acid,63.31,63.31,3,2,131.17292,9,-2.61,4.68,-2.23,10.63,-0.11,0.315,C(CCC(=O)O)CCN
+Aminosalicylic acid,83.55,83.55,4,3,153.13538,11,-2,3.58,1.06,2.21,1.14,0.471,O=C(O)c1ccc(cc1O)N
+Amoxicillin,132.96,158.26,7,4,365.40416,25,-2.58,2.44,-1.87,6.67,0.61,-0.06,O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@@H](c1ccc(O)cc1)N)[C@H]3SC2(C)C
+Amprenavir,131.19,139.57,7,3,505.62689,35,4.2,3.29,4.2,2.429,0.48,2,O=C(O[C@H]1CCOC1)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3
+Anagrelide,44.7,44.7,4,1,256.08808,16,1.96,1.8,2.08,1.96,1.965,0.2,Clc1ccc3c(c1Cl)CN2/C(=N\C(=O)C2)N3
+Anastrozole,78.29,78.29,4,0,293.36625,22,0.97,1.48,2.62,0.97,2.965,0.41,N#CC(c1cc(cc(c1)C(C#N)(C)C)Cn2ncnc2)(C)C
+Anisindione,43.37,43.37,3,0,252.26468,19,3.19,2.73,3.21,2.803,0.12,2,O=C2c1ccccc1C(=O)C2c3ccc(OC)cc3
+Anisotropine,26.3,26.3,2,0,282.44148,20,0.43,-0.82,0.43,2.249,0.94,0,[C@H]12[N+]([C@H](CC(C1)OC(C(CCC)CCC)=O)CC2)(C)C
+Apixaban,110.76,110.76,5,1,459.49709,34,0.48,1.89,0.48,2.865,0.28,3,O=C5N(c4ccc(N3C(=O)c1c(c(nn1c2ccc(OC)cc2)C(=O)N)CC3)cc4)CCCC5
+Aspirin,63.6,63.6,4,1,180.15742,13,-1.89,3.48,1.02,1.19,1.227,0.11,O=C(Oc1ccccc1C(=O)O)C
+Astemizole,42.32,42.32,4,1,458.57034,34,4.41,5.84,8.77,5.8,5.689,0.32,Fc1ccc(cc1)Cn2c5ccccc5nc2NC4CCN(CCc3ccc(OC)cc3)CC4
+Atazanavir,171.21,171.21,9,5,704.85548,51,5.2,5.92,4.65,5.2,5.078,0.45,O=C(OC)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccc(c2ncccc2)cc3)C(C)(C)C
+Atenolol,84.58,84.58,4,3,266.33608,19,-1.99,-0.11,9.45,0.1,0.669,0.5,O=C(N)Cc1ccc(OCC(O)CNC(C)C)cc1
+Atorvastatin,111.79,111.79,5,4,558.6398,41,1.03,4.29,4.46,4.13,5.556,0.27,O=C(O)C[C@H](O)C[C@H](O)CCn2c(c(c(c2c1ccc(F)cc1)c3ccccc3)C(=O)Nc4ccccc4)C(C)C
+Atovaquone,54.37,54.37,3,1,366.83746,26,3.82,4.99,6.35,6.17,5.319,0.27,OC=2C(=O)c1ccccc1C(=O)C=2[C@@H]3CC[C@H](CC3)c4ccc(Cl)cc4
+Avanafil,125.39,125.39,9,3,483.95064,34,3.5,2.91,6.73,3.52,2.165,0.35,Clc1c(OC)ccc(c1)CNc3nc(ncc3C(=O)NCc2ncccn2)N4[C@@H](CCC4)CO
+Azathioprine,118.1,143.39,7,1,277.26257,19,0.63,7.73,0.51,0.67,0.934,0.11,[O-][N+](=O)c3ncn(c3Sc1ncnc2ncnc12)C
+Azilsartan,139.57,139.57,11,1,568.53355,42,5.72,4.61,5.25,5.73,5.27,0.17,O=C1O/C(=C(\O1)C)COC(=O)c3cccc2nc(OCC)n(c23)Cc6ccc(c5ccccc5C\4=N\C(=O)ON/4)cc6
+Azithromycin,180.08,180.08,14,5,748.98448,52,1.4,2.64,8.59,3.33,2.078,0.97,CN(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]2(C)O)[C@@H]3O
+Balsalazide,148.64,148.64,8,4,357.31749,26,-2.04,2.97,3.21,2.7,2.525,0.12,O=C(O)c1cc(ccc1O)/N=N/c2ccc(cc2)C(=O)NCCC(O)=O
+Bedaquiline,45.59,45.59,4,1,555.50474,37,6.05,7.25,9.31,7.59,6.933,0.22,Brc1ccc2nc(OC)c(cc2c1)[C@@H](c3ccccc3)[C@](O)(c5c4ccccc4ccc5)CCN(C)C
+Benazepril,95.94,95.94,6,2,424.48951,31,0.32,3.73,1.82,4.55,3.86,3.326,O=C(OCC)[C@@H](N[C@@H]2C(=O)N(c1ccccc1CC2)CC(=O)O)CCc3ccccc3
+Bendroflumethiazide,118.36,135.12,5,3,421.41456,27,2.04,1.73,2.07,1.861,0.2,2,FC(F)(F)c3c(cc1c(NC(NS1(=O)=O)Cc2ccccc2)c3)S(=O)(=O)N
+Bentiromide,115.73,115.73,5,4,404.4153,30,0.6,4.27,2.96,3.46,3.102,0.09,O=C(O)c1ccc(cc1)NC(=O)[C@@H](NC(=O)c2ccccc2)Cc3ccc(O)cc3
+Betamethasone,94.83,94.83,5,3,392.46106,28,1.87,1.78,1.87,1.708,0.73,0,O=C(CO)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)CC[C@H]4[C@@H]2C[C@@H]3C)C)C
+Betaxolol,50.72,50.72,4,2,307.42775,22,0.59,2.32,9.45,2.69,2.577,0.67,O(CCc1ccc(OCC(O)CNC(C)C)cc1)CC2CC2
+Bethanechol,52.32,52.32,2,1,161.22208,11,-3.95,-4.01,-3.95,-1.028,0.86,0,O=C(OC(C)C[N+](C)(C)C)N
+Bicalutamide,107.26,115.63,5,2,430.37337,29,4.94,2.71,4.94,2.926,0.22,2,O=C(Nc1cc(c(C#N)cc1)C(F)(F)F)C(O)(C)CS(=O)(=O)c2ccc(F)cc2
+Bisoprolol,59.95,59.95,5,2,325.44304,23,0.05,1.83,9.44,2.14,2.031,0.67,O(c1ccc(cc1)COCCOC(C)C)CC(O)CNC(C)C
+Boceprevir,150.7,150.7,5,4,519.6767,37,2.05,3.34,2.05,1.623,0.81,0,O=C(N3[C@H](C(=O)NC(C(=O)C(=O)N)CC1CCC1)[C@H]2C(C)([C@H]2C3)C)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
+Bosentan,145.65,154.02,10,2,551.61406,39,-0.85,4.64,4.17,1.15,3.948,0.26,CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2c(c(nc(n2)c3ncccn3)OCCO)Oc4ccccc4OC
+Bosutinib,82.88,82.88,8,1,530.44615,36,4.93,5.09,8.32,5.48,4.883,0.38,Clc1c(OC)cc(c(Cl)c1)Nc4c(C#N)cnc3cc(OCCCN2CCN(CC2)C)c(OC)cc34
+Budesonide,93.06,93.06,6,2,430.53385,31,3.14,2.9,3.14,2.198,0.76,0,O=C(CO)[C@]25O[C@@H](O[C@@H]5C[C@H]1[C@H]4[C@H]([C@@H](O)C[C@@]12C)[C@]/3(/C=C\C(=O)\C=C\3CC4)C)CCC
+Bufuralol,45.4,45.4,2,2,261.35932,19,1.3,3.4,9.71,3.38,3.219,0.5,OC(c2oc1c(cccc1c2)CC)CNC(C)(C)C
+Busulfan,86.74,103.5,6,0,246.30176,14,-0.52,-0.59,-0.52,-0.289,1,0,O=S(=O)(OCCCCOS(=O)(=O)C)C
+Cabozantinib,98.78,98.78,6,2,501.50566,37,4.82,4.94,6.2,4.84,4.342,0.18,O=C(C1(CC1)C(NC2=CC=C(F)C=C2)=O)NC(C=C3)=CC=C3OC4=C(C=C(OC)C(OC)=C5)C5=NC=C4
+Canagliflozin,90.15,118.39,5,4,444.5157,31,5.34,4.55,5.34,3.356,0.33,3,Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)F)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
+Capecitabine,120.69,120.69,7,3,359.35008,25,-0.67,5.41,0.84,0.97,0.82,0.67,FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)C)\NC(=O)OCCCCC
+Carbenicillin,124.01,149.31,7,3,378.39962,26,-3.74,2.44,1.64,1.01,0.73,0.41,O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)C(c1ccccc1)C(=O)O)[C@H]3SC2(C)C
+Carbidopa,115.81,115.81,6,5,226.22915,16,-2.75,3.4,-0.45,7.76,-0.19,0.752,O=C(O)[C@@](NN)(Cc1cc(O)c(O)cc1)C
+Carglumic acid,129.72,129.72,5,4,190.15399,13,-6.74,3.71,-1.94,-2,-1.169,0.5,C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N
+Carprofen,53.09,53.09,2,2,273.71427,19,1.55,4.84,3.98,4.04,4.114,0.13,O=C(O)C(c3ccc2c1cc(Cl)ccc1nc2c3)C
+Carteolol,70.59,70.59,4,3,292.37335,21,-0.73,1.29,9.74,1.35,1.282,0.56,O=C2Nc1cccc(OCC(O)CNC(C)(C)C)c1CC2
+Cefaclor,112.73,138.03,6,3,367.80736,24,-3.05,1.95,-1.64,6.52,0.1,0.146,O=C2N1/C(=C(/Cl)CS[C@@H]1[C@@H]2NC(=O)[C@@H](c3ccccc3)N)C(=O)O
+Cefdinir,158.2,211.75,9,4,395.41352,26,-4.36,2.82,-0.48,-0.62,0.041,0.21,O=C2N1/C(=C(/C=C)CS[C@@H]1[C@@H]2NC(=O)C(=N\O)/c3nc(sc3)N)C(=O)O
+Cefditoren,160.1,241.88,10,3,506.57841,33,-2.29,2.43,1.47,3.22,1.48,1.062,O=C3N2/C(=C(/C=C\c1scnc1C)CS[C@@H]2[C@@H]3NC(=O)C(=N\OC)/c4nc(sc4)N)C(=O)O
+Cefpodoxime,156.44,209.98,10,3,427.45537,28,-2.81,2.77,-0.41,0.94,-0.5,0.4,O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)C(=N\OC)/c3nc(sc3)N)COC)C(=O)O
+Cefuroxime,173.76,199.06,9,3,424.38523,29,-3.27,2.59,0.23,0.47,-0.217,0.31,O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)C(=N\OC)\c3occc3)COC(=O)N)C(=O)O
+Celecoxib,77.98,86.36,3,1,381.37216,26,4.21,4.37,4.21,4.428,0.12,3,O=S(=O)(c3ccc(n1nc(cc1c2ccc(cc2)C)C(F)(F)F)cc3)N
+Ceritinib,105.23,113.61,8,3,558.13514,38,2.41,6.71,10.16,5.03,6.479,0.43,CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
+Cerivastatin,99.88,99.88,6,3,459.55026,33,0.6,4.24,3.56,5.61,3.71,4.204,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(nc(c(c1c2ccc(F)cc2)COC)C(C)C)C(C)C
+Cetirizine,53.01,53.01,5,1,388.88779,27,-0.9,3.46,2.08,7.95,2.17,3.488,Clc1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCOCC(=O)O
+Chenodiol,77.76,77.76,4,3,392.572,28,2.05,4.76,4.51,4.66,4.014,0.96,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
+Chlorambucil,40.54,40.54,3,1,304.21216,19,0.55,4.82,3.63,4.62,3.1,3.899,c1cc(ccc1CCCC(=O)O)N(CCCl)CCCl
+Chloroquine,28.16,28.16,3,1,319.87213,22,1.87,5.06,10.47,4.69,4.345,0.5,Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
+Chlorotrianisene,27.69,27.69,3,0,380.86404,27,6.99,5.83,6.99,5.614,0.13,3,Cl/C(c1ccc(OC)cc1)=C(/c2ccc(OC)cc2)c3ccc(OC)cc3
+Chlorphenesin carbamate,81.78,81.78,4,2,245.65958,16,1.41,1.26,1.41,1.597,0.3,1,c1cc(ccc1OCC(COC(=O)N)O)Cl
+Chlorpropamide,75.27,83.65,3,2,276.73982,17,0.33,4.64,2.35,2.3,2.058,0.3,O=S(=O)(c1ccc(Cl)cc1)NC(=O)NCCC
+Chlorthalidone,109.49,117.87,4,3,338.76614,22,-0.74,0.45,-0.74,1.383,0.07,2,O=S(=O)(N)c1c(Cl)ccc(c1)C2(O)c3ccccc3C(=O)N2
+Cimetidine,88.89,114.19,6,3,252.33923,17,-0.25,0.19,7.13,0.07,0.107,0.5,N#CN\C(=N/C)NCCSCc1ncnc1C
+Cinoxacin,88.43,88.43,7,1,262.2182,19,-3.39,1.74,4.33,0.35,1.448,0.25,O=C1c3c(N(\N=C1\C(=O)O)CC)cc2OCOc2c3
+Ciprofloxacin,72.88,72.88,6,2,331.34152,24,-1.28,6.27,-0.22,8.68,0.65,1.435,c1c2c(cc(c1F)N3CCNCC3)n(cc(c2=O)C(=O)O)C4CC4
+Cisapride,86.05,86.05,6,2,465.94546,32,2.75,3.81,8.65,3.12,2.785,0.43,Clc1cc(c(OC)cc1N)C(=O)NC3CCN(CCCOc2ccc(F)cc2)CC3OC
+Clavulanate,87.07,87.07,5,2,199.16076,14,-5.39,3.64,-1.06,-1.98,-1.235,0.5,O=C2N1[C@H](C(/O[C@@H]1C2)=C/CO)C(=O)O
+Clindamycin,102.26,127.56,7,4,424.98302,27,0.78,2.57,8.74,1.83,1.277,0.94,Cl[C@@H](C)[C@@H](NC(=O)[C@H]1N(C)C[C@H](CCC)C1)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O
+Clofazimine,39.99,39.99,4,1,473.39638,33,5.6,7.7,8.64,7.26,7.137,0.11,CC(C)/N=c/1\cc-2n(c3ccccc3nc2cc1Nc4ccc(cc4)Cl)c5ccc(cc5)Cl
+Clofibrate,35.53,35.53,3,0,242.6987,16,3.32,3.68,3.32,3.329,0.42,1,Clc1ccc(OC(C(=O)OCC)(C)C)cc1
+Clomiphene,12.47,12.47,2,0,405.95962,29,5.87,7.15,9.6,8.01,6.483,0.23,Cl/C(c1ccccc1)=C(/c2ccc(OCCN(CC)CC)cc2)c3ccccc3
+Clonidine,36.42,36.42,3,2,230.09386,14,0.65,1.73,8.1,1.41,2.354,0.22,Clc1c(c(Cl)ccc1)N/C2=N/CCN2
+Cloxacillin,112.74,138.04,6,2,435.88131,29,-1.2,2.44,2.52,2.53,2.3,0.37,O=C(O)[C@@H]3N4C(=O)[C@@H](NC(=O)c2c(onc2c1ccccc1Cl)C)[C@H]4SC3(C)C
+Cobicistat,138.02,194.5,8,3,776.02272,54,4.59,3.98,7.4,4.77,5.025,0.47,CC(C)c1nc(cs1)CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc3ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5
+Colchicine,83.09,83.09,6,1,399.43699,29,0.92,1.2,0.92,2.044,0.36,1,O=C(N[C@@H]3C\1=C\C(=O)C(\OC)=C/C=C/1c2c(cc(OC)c(OC)c2OC)CC3)C
+Crizotinib,77.98,77.98,5,2,450.33668,30,2.25,4.29,9.81,4.73,3.694,0.33,C1(=C(C=CC(=C1[C@H](OC2=C(N=CC(=C2)C3=C[N](N=C3)C4CCNCC4)N)C)Cl)F)Cl
+Cromolyn,165.89,165.89,11,3,468.36653,34,-2.45,1.94,1.48,2.3,1.77,0.13,O=C(O)C=4Oc3cccc(OCC(O)COc2cccc1O/C(=C\C(=O)c12)C(=O)O)c3C(=O)C=4
+Cyclacillin,112.73,138.03,6,3,341.42582,23,-2.23,2.45,-0.82,7.36,1.01,0.391,O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)C1(N)CCCCC1)[C@H]3SC2(C)C
+Cyclophosphamide,51.38,51.38,2,1,261.08596,14,0.23,0.8,2.84,0.23,0.33,1,O=P1(OCCCN1)N(CCCl)CCCl
+Cysteamine,26.02,64.81,2,2,77.14868,4,-1.49,-0.25,10.34,0.03,-0.216,1,SCCN
+Dabrafenib,110.85,147.47,6,2,519.5624,35,2.64,6.45,4.61,3.54,5.423,0.17,CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4c(cccc4F)F
+Dantrolene,120.72,120.72,5,1,314.253,23,1.24,7.69,1.63,1.43,1.984,0.07,[O-][N+](=O)c3ccc(c2oc(C=NN1C(=O)NC(=O)C1)cc2)cc3
+Dapagliflozin,99.38,99.38,6,4,408.8726,28,4.42,3.37,4.42,2.409,0.43,2,Clc1ccc(cc1Cc2ccc(OCC)cc2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
+Darifenacin,55.56,55.56,3,1,426.54999,32,2.66,3.62,9.32,4.5,4.558,0.32,O=C(N)C(c1ccccc1)(c2ccccc2)[C@H]3CN(CC3)CCc5cc4c(OCC4)cc5
+Deferasirox,98.74,98.74,7,3,373.3615,28,-1.92,2.54,5.12,0.46,2.971,0,O=C4/C=C\C=C/C4=C2\N(N/C(=C1\C(=O)\C=C/C=C1)N2)c3ccc(C(=O)O)cc3
+Delavirdine,110.43,118.8,6,3,456.56111,32,-2.29,2.92,9.17,-1.21,2.292,0.36,O=S(=O)(Nc1cc2cc(nc2cc1)C(=O)N4CCN(c3ncccc3NC(C)C)CC4)C
+Demeclocycline,181.61,181.61,9,6,464.85303,32,-4,4.5,-0.58,11,-1.07,-0.435,CN(C)[C@@H]1C(\O)=C(\C(N)=O)C(=O)[C@@]2(O)C(/O)=C3/C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
+Desogestrel,20.23,20.23,1,1,310.473,23,6.59,5.68,6.59,5.828,0.73,0,C#C[C@@]4(O)[C@@]2([C@H]([C@@H]3CC/C1=C/CCC[C@@H]1[C@H]3C(=C)\C2)CC4)CC
+Dexlansoprazole,67.87,87.08,4,1,369.36146,25,2.76,2.6,3.64,2.76,3.442,0.25,O=S(Cc1nccc(OCC(F)(F)F)c1C)c1nc2ccccc2[nH]1
+Diazoxide,58.53,66.91,4,1,230.67138,14,1.05,1.42,1.07,1.196,0.12,1,Clc1ccc2c(c1)S(=O)(=O)/N=C(\N2)C
+Dichlorphenamide,120.31,137.08,4,2,305.15884,16,0.91,0.24,0.93,0.569,0,1,Clc1c(cc(cc1Cl)S(=O)(=O)N)S(=O)(=O)N
+Diclofenac,49.33,49.33,3,2,296.14864,19,0.95,4.18,4.73,4.06,4.373,0.07,O=C(O)Cc1ccccc1Nc2c(Cl)cccc2Cl
+Dicumarol,93.06,93.06,6,2,336.29497,25,0.5,4.2,3.66,3.55,2.789,0.05,c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
+Didanosine,88.74,88.74,6,2,236.22728,17,-1.33,-1.65,3.44,-1.33,-0.844,0.5,O=C3/N=C\Nc1c3ncn1[C@@H]2O[C@@H](CC2)CO
+Diethylcarbamazine,26.79,26.79,2,0,199.29324,14,0.98,1.62,6.99,1.14,0.436,0.9,O=C(N1CCN(C)CC1)N(CC)CC
+Diflunisal,57.53,57.53,3,2,250.19762,18,1.29,2.94,4.4,4.44,3.147,0,O=C(O)c1cc(ccc1O)c2ccc(F)cc2F
+Dimethyl fumarate,52.6,52.6,4,0,144.12531,10,0.62,0.78,0.62,0.49,0.33,0,O=C(OC)\C=C\C(=O)OC
+Diphemanil,0,0,0,0,278.41126,21,2.2,0.13,2.2,2.851,0.3,2,c3c(\C(=C1/CC[N+](C)(C)CC1)c2ccccc2)cccc3
+Dipyridamole,145.44,145.44,12,4,504.62559,36,-1.25,2.93,8.78,-1.22,2.483,0.75,n3c(nc2c(nc(nc2N1CCCCC1)N(CCO)CCO)c3N4CCCCC4)N(CCO)CCO
+Dirithromycin,196.32,196.32,16,5,835.07372,58,1.99,2.78,8.16,2.84,1.869,0.98,O=C4O[C@@H]([C@](O)(C)[C@H]1O[C@@H](N[C@H]([C@@H]1C)[C@H](C)C[C@](O)(C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@](OC)(C)C3)[C@H]4C)C)COCCOC)CC
+Disopyramide,59.22,59.22,3,1,339.47446,25,0.46,2.58,10.1,2.86,3.417,0.43,O=C(N)C(c1ncccc1)(c2ccccc2)CCN(C(C)C)C(C)C
+Dofetilide,104.81,121.57,6,2,441.56478,29,0.7,1.99,8.28,1.56,1.679,0.37,O=S(=O)(Nc1ccc(cc1)CCN(CCOc2ccc(cc2)NS(=O)(=O)C)C)C
+Dolutegravir,99.18,99.18,6,2,419.37876,30,-3.97,4.5,-0.41,-1.31,0.3,0.35,C[C@@H]1CCO[C@@H]2N1C(=O)c3c(c(=O)c(cn3C2)C(=O)NCc4ccc(cc4F)F)O
+Domperidone,67.92,67.92,3,2,425.91126,30,3.38,4.27,9.45,4.5,2.453,0.36,Clc1cc2c(cc1)N(C(=O)N2)C5CCN(CCCN4c3ccccc3NC4=O)CC5
+Doxazosin,112.27,112.27,9,1,451.47509,33,0.59,4.04,6.45,0.65,2.485,0.35,O=C(N3CCN(c2nc1cc(OC)c(OC)cc1c(n2)N)CC3)C4Oc5c(OC4)cccc5
+Doxercalciferol,40.46,40.46,2,2,412.64776,30,8.14,8.16,8.14,6.337,0.71,0,O[C@@H]1CC(\C(=C)[C@@H](O)C1)=C\C=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C)C(C)C)C)C
+Drospirenone,43.37,43.37,3,0,366.49319,27,3.15,2.84,3.15,3.383,0.83,0,O=C7O[C@@]6([C@@]3([C@H]([C@@H]2[C@@H]4[C@H](/C1=C/C(=O)CC[C@]1(C)[C@H]2CC3)C4)[C@@H]5C[C@@H]56)C)CC7
+Dydrogesterone,34.14,34.14,2,0,312.44581,23,3.58,3.54,3.58,3.415,0.71,0,O=C4\C=C3\C=C/[C@@H]1[C@@H](CC[C@@]2([C@@H](C(=O)C)CC[C@@H]12)C)[C@]3(C)CC4
+Dyphylline,98.9,98.9,5,2,254.24256,18,-1.1,-1.29,-1.1,-0.626,0.5,1,O=C2N(c1ncn(c1C(=O)N2C)CC(O)CO)C
+Edoxaban,136.63,164.87,7,3,548.0575,37,1.17,0.15,6.58,1.24,0.89,0.5,CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C