@datagrok/bio 1.7.7 → 1.7.8

package/files/tests/testActivityCliffs.csv

@@ -0,0 +1,311 @@
+chembl_tid,smiles,Activity
+CHEMBL2343,CC1=N[NH]C2=NC(C3=CC=C(NS(=O)(=O)C4=CC(Cl)=CC=C4Cl)C=C3)=NC=C12,6.08092
+CHEMBL5476,COC1=CC=C(C2=CN3N=CC(C4=CC=NC5=CC=CC=C45)=C3N=C2)C=C1,7.24489
+CHEMBL5443,O=C1[NH]C(CN2CC[C@H](O)C2)=NC2=C1OC1=CC(O)=C(Br)C=C12,6.00000
+CHEMBL4630,N#CC1=CN=C(NC2=CC(NCC3CCOCC3)=NC=N2)C=N1,4.69897
+CHEMBL4630,NC1=CC=C(C2=CC3=C(C4=C2C(=O)NC4=O)C2=CC(O)=CC=C2[NH]3)C=C1,7.67778
+CHEMBL4630,O=C1NC(=O)C2=C1C(C1=CC=C(O)C=C1)=CC1=C2C2=CC(O)=CC=C2[NH]1,7.67778
+CHEMBL4630,CN(C)CCOC1=CC2=C(C=C1Cl)NC(=O)NC1=NC(=C(C#N)N=C1)OCCCCCO2,9.00000
+CHEMBL4630,O=C1[NH]C=CC2=CC(CCO)=C3C=CC(Br)=CC3=C12,6.10791
+CHEMBL4630,COC(=O)CC1=CC=C2OC3=CC(C4=CC=C(N)C(OC)=C4)=CC=C3C(=O)NC2=C1,6.04096
+CHEMBL4630,O=C1NC(=O)C2=C1C1=C([NH]C3=NC=CC=C31)C1=CC=CN21,5.44370
+CHEMBL1991,N#CC1=C(C2CCCNC2)C=C(C2=C(O)C=CC=C2O)N=C1N,7.82189
+CHEMBL1991,N#CC1=C(C2CCCNC2)C=C(C2=C(O)C=CC=C2O)N=C1N,7.82189
+CHEMBL1991,NC(=O)NC1=C(C(N)=O)C=C(C#CC2=CC=CC(NC(=O)C3=CC=CN=C3)=C2)S1,6.25414
+CHEMBL1991,NC(=O)NC1=C(C(N)=O)C=C(C#CC2=CC=CC(NC(=O)C3=CC=CC=N3)=C2)S1,4.00000
+CHEMBL1991,CC1=CN=C2C(NCCN)=NC3=C(SC(C4=NC=C[NH]4)=C3)N12,6.35000
+CHEMBL4722,COC1=CC2=C(NC3=CN=C(NC(=O)C4=CC=NC=C4)N=C3)N=CN=C2C=C1OCCCN1CCOCC1,6.16115
+CHEMBL4722,C1=CC2=C(N=CC3=NN=C(C4CCCCC4)N32)[NH]1,4.81531
+CHEMBL4722,O=C(NC1=CC=C(NC2=CC=NC3=C2C2=CC=CC=C2C(=O)[NH]3)N=C1)C1=CC=CC=C1,6.21112
+CHEMBL4722,CCOC(=O)C1=C2NC3=C(C(=O)CCC3)C(C3=CC=C(SC4=NC5=CC=CC=C5[NH]4)O3)C2=N[NH]1,6.15120
+CHEMBL4722,CCOC(=O)C1=C2NC3=C(C(=O)CNC3)C(C3=CC=C(SC4=NC5=CC=CC=C5[NH]4)O3)C2=C[NH]1,8.52288
+CHEMBL4722,CCOC(=O)C1=C2NC3=C(C(=O)CCC3)C(C3=CC=C(SC4=NC5=CC=CC=C5[NH]4)S3)C2=C[NH]1,5.63827
+CHEMBL4722,CCOC(=O)C1=C2NC3=C(C(=O)CCC3)C(C3=CC=NC(SC4=NC5=CC=CC=C5[NH]4)=C3)C2=C[NH]1,5.28400
+CHEMBL4722,NC(=O)C1=CC=CC2=C(NCC3=CC=CS3)N=CN=C12,5.58503
+CHEMBL4722,NC(=O)C1=CC=CC2=C(NCC3=CC=CC(NC(=O)N4CCOCC4)=C3)N=CN=C12,5.45593
+CHEMBL4722,NC(=O)C1=CC=CC2=C(NCC3=CC=CC(NC(=O)C4=CC=C(SC(F)(F)F)C=C4)=C3)N=CN=C12,9.40894
+CHEMBL4722,NC(=O)C1=CC=CC2=C(NCC3=CC=CC(NC(=O)C4=CC=NC(Cl)=C4)=C3)N=CN=C12,7.53760
+CHEMBL4722,NC(=O)C1=CC(OCCCN2CCOCC2)=CC2=C(NCC3=CC=C(C(F)(F)F)C=C3)N=CN=C12,7.05552
+CHEMBL4722,NC(=O)C1=CC=CC2=C(NCC3=CC=CC(C(F)(F)F)=C3)N=CN=C12,6.23657
+CHEMBL4722,NC(=O)C1=CC=CC2=C(NCC3=CC=C4OCOC4=C3)N=CN=C12,9.43180
+CHEMBL4722,NC(=O)C1=CC=CC2=C(NCC3=CC=C4OCOC4=C3)N=CN=C12,9.43180
+CHEMBL2534,CN1CCC(NC2=CN=C3C=CC(C#CCNC(=O)C4=CN=CN(CC5=CC=C(F)C(F)=C5)C4=O)=CC3=N2)CC1,8.39794
+CHEMBL2534,O=C(NCC#CC1=CC=C2N=CC(NC3CCNCC3)=NC2=C1)C1=CN=CN(CC2=CC=C(F)C(F)=C2)C1=O,8.52288
+CHEMBL2534,O=C(NCC#CC1=CC=C2N=CC(NC3CCNCC3)=NC2=C1)C1=CN=CN(CC2=CC=C(F)C(F)=C2)C1=O,8.52288
+CHEMBL2534,CN1CCC(NC2=CN=C3C=CC(C#CCNC(=O)C4=CC=CN(CC5=CC=C(F)C(F)=C5)C4=O)=CC3=N2)CC1,8.30103
+CHEMBL2534,CN1CCC(NC2=CN=C3C=CC(C#CCNC(=O)C4=CN=CN(CC5=CC=C(F)C(F)=C5)C4=O)=CC3=C2)CC1,9.00000
+CHEMBL2534,CCOC(=O)/C(=C1/C(=O)NC2=CC=C(S(N)(=O)=O)C=C12)C1=CC=C[NH]1,7.46852
+CHEMBL2971,CC(=O)NC1=CC=C(C2=CC=NC(NC3=CC=C(N4CCOCC4)C=C3)=N2)C=C1,6.05538
+CHEMBL2971,COC1=CC=C(Cl)C=C1C1=C(C(N)=O)C=C(C2=CC=NC(N)=N2)[NH]1,6.51145
+CHEMBL2971,CN1CCN(C2=CC=CC(NC3=NN4C(C5=CC=C(S(C)(=O)=O)C=C5)=CN=CC4=N3)=C2)CC1,6.51272
+CHEMBL2971,CN1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)C3=NC=NC4=C3C=C[NH]4)CC2)CC1,9.96257
+CHEMBL2971,CN1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)C3=NC=NC4=C3C=C[NH]4)CC2)CC1,9.96257
+CHEMBL2973,COC1=CC=CC(CNC(=O)C2=CC3=CN=C(C4=C(C)[NH]N=C4)C=C3[NH]2)=C1,6.27572
+CHEMBL2973,CN1CCC2=CC=C(NC(=O)C3=CC=CC(CNC(=O)C4=CC(C5=CC=NC=C5)=N[NH]4)=C3)C=C2C1,9.27182
+CHEMBL2973,N#CC1=CC=C(NC(=O)NCC2=CC=CC(C(=O)NCCC3CCNCC3)=C2)C=C1,4.18709
+CHEMBL6006,O=C(NC1=CC=C2[NH]N=C(NC3=CC=CC4=CC=CC=C34)C2=C1)C1CCCC(O)C1,5.65365
+CHEMBL4237,CCN1C(C2=NON=C2N)=NC2=CN=CC=C21,8.52288
+CHEMBL6166,NC1=NC=NC2=CN=C(C3=CC=CC(F)=C3)C=C12,5.67366
+CHEMBL1862,CCNC(=O)NC1=NC2=CC=C(C3=CC=CC=C3OC)N=C2S1,7.84164
+CHEMBL1862,CC1=CC=CC(C#CC2=NN(C(C)C)C3=NC=NC(N)=C23)=C1,5.87455
+CHEMBL203,BrC1=CC=CC(NC2=NC=NC3=CC4=C(C=C23)N=N[NH]4)=C1,8.38722
+CHEMBL203,CN1C=NC2=CC3=C(NC4=CC=CC(Br)=C4)N=CN=C3C=C21,10.60206
+CHEMBL203,COC1=CC(OC2CCOCC2)=C2C(NC3=CC=C(F)C(Cl)=C3)=NC=NC2=C1,5.85886
+CHEMBL203,CN(C)CCCNC(=O)/C=C/C(=O)NC1=CC=C2N=CN=C(NC3=CC=CC(Br)=C3)C2=C1,7.22915
+CHEMBL203,C=CC(=O)NC1=CC2=C(NC3=CC=C(Br)C=C3F)N=CN=C2C=C1OCCNC(=O)NCC,8.69897
+CHEMBL203,CC1=NC(C)=C(/C=C2\CN(C)C/C(=C\C3=NC(C)=C(C)N=C3C)C2=NO)N=C1C,7.69897
+CHEMBL203,O=C1CSC(N2N=C(C3=CC=NC=C3)CC2C2=CC=C(Br)C=C2)=N1,8.04576
+CHEMBL203,CN(C)C/C=C/C(=O)NC1=CN=C2N=CC(C#N)=C(NC3=CC=CC(Br)=C3)C2=C1,5.53690
+CHEMBL1906,CNS(=O)(=O)NC1=CC=NC(CC2=C(C)C3=CC(C)=C(OC(=O)N(C)C)C=C3OC2=O)=C1,4.56864
+CHEMBL1824,COC1=CC2=NC=C(C#N)C(NC3=CC=C(OCC4=CC=CC=C4)C(Cl)=C3)=C2C=C1NC(=O)/C=C/CN(C)C,7.40894
+CHEMBL1824,CC(=O)C1=CC=C2[NH]C3=NC=CC(NC4=CC=CC(O)=C4)=C3C2=C1,7.88606
+CHEMBL258,O=C(O)C1=CC(/N=C/C2=CC(O)=CC=C2O)=CC=C1O,4.07058
+CHEMBL308,CN(C)C(=O)C1=CC2=CN=C(NC3=CC=C(C(=O)N4C[C@@H]5CN[C@@H](C5)C4)C=N3)N=C2N1C1CCCC1,5.38331
+CHEMBL308,CCN1CCN(CC2=CN=C(NC3=CC(C4=CC(F)=C5N=C(C)N(C(C)C)C5=C4)=NC=N3)N=C2)CC1,4.69411
+CHEMBL1844,CC1CCN(C2=CC(N3CCN(C)CC3)=CN=C2NC(=O)C2=CC=C(C#N)O2)CC1,6.14267
+CHEMBL1844,CN1CCN(C2=CC=C(NC(=O)C3=CC=C(C#N)O3)C(N3CCOCC3)=C2)CC1,7.09691
+CHEMBL2041,COC1=CC2=NC=NC(NC3=CC=CC(O)=C3)=C2C=C1OC,8.34679
+CHEMBL2041,NC1=CC=C2NC(=O)/C(=C\C3=CC=C[NH]3)C2=C1,6.33724
+CHEMBL1957,COC1=CC(NC2=NC=CC(OC3=CN=C4C=CC=CC4=C3)=N2)=CC(OC)=C1OC,6.03012
+CHEMBL3717,NC1=CC(OC2=CC=C(NC3=NC=CC=C3C(=O)NC3=CC=C(F)C=C3F)C=C2F)=CC=N1,8.09691
+CHEMBL3717,NC1=CC(OC2=CC=C(NC3=NC=NC=C3C(=O)NC3=CC=C(F)C=C3F)C=C2F)=CC=N1,7.65758
+CHEMBL3717,OC1=CC=C(CC2=NN=C3N=CC(C4=CC=C(F)C=C4)=NN23)C=C1,8.15490
+CHEMBL3717,CC1=CN=C(C2=CC=CC(CN3N=C(C4=CC(F)=CC(F)=C4)C=CC3=O)=C2)N=C1,7.39794
+CHEMBL3717,COC1=CC=C2C(OCC3=NN=C4N=CC(C5=CC=CC=C5)=NN34)=CC=NC2=C1,9.72125
+CHEMBL3717,CN1C=C(C2=NN3C(CC4=CC=C5N=CC=CC5=C4)=NN=C3N=C2)C=N1,9.33724
+CHEMBL3717,CC1=CC(=O)N(C2=CC=C(Br)C=C2F)N=C1C(=O)NC1=CC=C(OC2=NC=NC3=C2C=C[NH]3)C=C1,4.68424
+CHEMBL3717,O=C(NC1=CC=C(OC2=CC=NC3=C2C=C[NH]3)C(F)=C1)C1=C[NH]C=C(C2=CC=C(F)C=C2)C1=O,8.55284
+CHEMBL3717,OC1=CC=C(CC2=NN=C3N=CC(C4=CC=CC=C4)=NN23)C=C1,8.22185
+CHEMBL1936,NC1=N[NH]C2=CC=CC(C3=CC=C(NC(=O)NC4=CC=CC(F)=C4)C=C3)=C12,7.82391
+CHEMBL1936,NC1=N[NH]C2=CC=CC(C3=CC=C(NC(=O)NC4=CC=CC(Cl)=C4)C=C3)=C12,7.88606
+CHEMBL1936,CC1=CC=CC=C1NC(=O)NC1=CC=C(C2=CC=NC3=C2C(C)=N[NH]3)C=C1,4.96297
+CHEMBL1936,CC1=CC=C(NC(=O)NC2=CC=C(C3=CC=NC4=C3C(C)=N[NH]4)C=C2)C=C1,5.73731
+CHEMBL1936,CC1=N[NH]C2=NC=CC(C3=CC=C(NC(=O)NCC4=CC=CC=N4)C=C3)=C12,7.10791
+CHEMBL2147,O=C(O)C1=CC2=CC(Br)=CC(N[C@H]3CC[C@@H](O)CC3)=C2O1,5.63827
+CHEMBL2147,O=C(O)C1=CC2=CC(Br)=CC(N[C@H]3CC[C@H](O)CC3)=C2O1,5.61979
+CHEMBL2147,N[C@H]1CCCN(C2=NC=NC=C2NC2=NC=C3C=CC(C4=C(F)C=CC=C4F)=NN23)C1,7.72125
+CHEMBL2147,CN(C)C1=CC=C(/C=C2\SC(=O)NC2=O)C=C1,5.22185
+CHEMBL331,CN(C)C1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCNC5)C4=N3)N=C2)CC1,6.84164
+CHEMBL331,C[C@@H](CO)N1C2=CN=CC=C2C2=CN=C(NC3=CC=C(N4CC[C@@H](O)C4)C=N3)N=C21,6.54668
+CHEMBL331,C[C@H]1CN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@H](C)CO)C4=N3)N=C2)CCN1,5.69897
+CHEMBL331,CN(C)C1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCOC5)C4=N3)N=N2)CC1,6.73518
+CHEMBL331,O[C@@H]1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCOC5)C4=N3)N=N2)C1,6.65956
+CHEMBL331,CN(C)C1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@H]5CCOC5)C4=N3)N=C2)CC1,5.92445
+CHEMBL331,CN(C)C1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@H]5CCOC5)C4=N3)N=N2)CC1,6.52288
+CHEMBL331,O[C@@H]1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@H]5CCOC5)C4=N3)N=N2)C1,6.46852
+CHEMBL331,CC1(C)CN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCNC5)C4=N3)N=C2)CCN1,6.51999
+CHEMBL331,C[C@H]1CN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCNC5)C4=N3)N=C2)CCN1,6.52288
+CHEMBL331,CNC1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCNC5)C4=N3)N=C2)CC1,6.43180
+CHEMBL331,CNC1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCNC5)C4=N3)N=C2)CC1,6.43180
+CHEMBL331,CCN1CCN(CC2=NC=C(NC3=CC(C4=CC(F)=C5N=C(C)N(C(C)C)C5=C4)=NC=N3)C=N2)CC1,5.28769
+CHEMBL331,CCN1CCN(CC2=NC=C(NC3=CC(C4=CC(F)=C5N=C(C)N(C(C)C)C5=C4)=NC=N3)C=N2)CC1,5.28769
+CHEMBL5145,CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1NC(=O)C1=CC=NC=C1,4.67572
+CHEMBL5145,CN1C=C(C2=CC=C3/C(=N/O)CCC3=C2)C(C2=CC=NC=N2)=N1,8.50864
+CHEMBL5145,CN1C=C(C2=CC=C3/C(=N/O)CCC3=C2)C(C2=CC=NC=C2)=N1,10.69897
+CHEMBL5145,O=C(NC1=CC=C(OC2=CC=NC3=C2[NH]C(=O)[NH]3)C=C1)NC1=CC=C(Cl)C(C(F)(F)F)=C1,5.62160
+CHEMBL5145,CC1=CC=C(NC(=O)C2=CC=CC(C(F)(F)F)=C2)C=C1NC(=O)C1=CN=C2C=CC=CC2=N1,4.97881
+CHEMBL4070,COC1=CC=C(C(=O)NC2=NN=C(C3=CC=C(C(=O)O)C=C3)S2)C=C1,5.92082
+CHEMBL4070,COC1=CC=C(C(=O)NC2=NN=C(C3=CC=C(C(=O)O)C=C3)S2)C=C1,5.92082
+CHEMBL4070,COC1=CC=C(C(=O)NC2=NC=C(C3=CC=C(C(=O)O)C=C3)S2)C=C1,7.64792
+CHEMBL3973,COC1=CC=CC(C#CCN(C2=CC(OC)=CC(OC)=C2)C2=CC=C3N=CC(C4=CN(C)N=C4)=NC3=C2)=C1,6.23000
+CHEMBL3973,COC1=CC(OC)=CC(N(CC#CC2=CC=CC(OC)=N2)C2=CC=C3N=CC(C4=CN(C)N=C4)=NC3=C2)=C1,6.18000
+CHEMBL2742,CN1C=NC=C1C#CC1=CC2=NC=C(C3=CN=CC(NC(=O)NCC(F)(F)F)=C3)N2C=C1,5.38722
+CHEMBL4501,NC[C@@H](NC1=NC=NC2=C(C(N)=O)C=CC=C12)C1=CC=CC=C1,9.22185
+CHEMBL2835,CCOC1=CC=C(C2=CN=CC3=NC(NC(=O)C4CC4)=NN23)C=C1,5.50892
+CHEMBL2835,CN1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)C3=NC=NC4=C3C=C[NH]4)CC2)CC1,10.61083
+CHEMBL2835,CN1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)C3=NC=NC4=C3C=C[NH]4)CC2)CC1,10.61083
+CHEMBL3616,NCCNC1=NC(C2=CC=NC=C2)=CC2=CN=CC=C12,8.30103
+CHEMBL4040,CC1=CC(C2=N[NH]C3=CC(NC(=O)NCC4CCO4)=NC=C23)=CC=N1,6.42458
+CHEMBL4282,CC(=O)NC1=NC2=CC=C(C3=CN=C(Cl)C(NS(=O)(=O)C4=CC=C(F)C=C4)=C3)C=C2S1,8.20066
+CHEMBL4282,N[C@H](COC1=CN=CC(C#CC2=CC=NC=C2)=C1)CC1=C[NH]C2=CC=CC=C12,6.67778
+CHEMBL4282,CC1=N[NH]C2=CC=C(C3=CN=CC(OC[C@@H](N)CC4=CC=CC(OCC5CCNCC5)=C4)=C3)C=C12,8.16749
+CHEMBL4282,COC1=CC=C(C2=CC3=C(C)N=C(N)N=C3N([C@H]3CC[C@H](OCC(N)=O)CC3)C2=O)C=N1,7.71444
+CHEMBL4282,NC1(C2=CC=C(N3C(C4=NC=CC=N4)=NC4=CC=C(C5=CC=CC(N6CCOCC6)=C5)N=C43)C=C2)CCC1,8.24336
+CHEMBL4282,O=C(CC1=NC(N2CCOCC2)=CC(=O)[NH]1)NC1=CC=C(F)C=C1O,5.17257
+CHEMBL4282,N[C@H](COC1=CN=CC(/C=C/C2=CC=NC=C2)=C1)CC1=C[NH]C2=CC=CC=C12,7.85387
+CHEMBL1955,O=C(NC1=CC=C(OC2=NC=NC3=C2C=CS3)C=C1)NC1=CC=CC(Br)=C1,8.22185
+CHEMBL279,CN1C=CC2=NC=NC(OC3=CC=C(NC(=S)NC4=CC=CC=C4)C=C3)=C21,5.17393
+CHEMBL279,CN1C=CC2=NC=NC(OC3=CC=C(NC(=O)NC4=CC=CC=C4)C=C3)=C21,7.48149
+CHEMBL279,COC1=CC2=NC=NC(OC3=CC=C(NC(=O)NC4=CC=C(F)C(Cl)=C4)C=C3)=C2C=C1OC,7.39794
+CHEMBL279,CCCOC(=O)NC1=CC=C(NC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1Cl,5.48149
+CHEMBL279,COC1=CC=CC(NC(=O)NC2=CC=C(OC3=NC=NC4=CC(OC)=C(OC)C=C34)C=C2)=C1,7.39794
+CHEMBL279,CC1=CC=C(F)C(NC(=O)NC2=CC=C(C3=CC=NC4=C3C(N)=N[NH]4)C=C2)=C1,8.84949
+CHEMBL279,NC1=N[NH]C2=NC=CC(C3=CC=C(NC(=O)NC4=CC=CC(Cl)=C4)C=C3)=C12,8.91195
+CHEMBL279,NC1=N[NH]C2=NC=CC(C3=CC=C(NC(=O)NC4=CC=CC(C(F)(F)F)=C4)C=C3)=C12,8.67729
+CHEMBL279,CC1=CC=C(NC(=O)NC2=CC=C(C3=CC=NC4=C3C(N)=N[NH]4)C=C2)C=C1,8.16674
+CHEMBL279,NC1=N[NH]C2=CN=CC(C3=CC=C(NC(=O)NC4=CC(C(F)(F)F)=CC=C4F)C=C3)=C12,8.94303
+CHEMBL279,CC1=CC=CC(NC(=O)NC2=CC=C(C3=CC=NC4=C3C(N)=N[NH]4)C=C2)=C1,8.84949
+CHEMBL279,O=C1NC2=CC=CC=C2[C@]12C[C@H]2C1=CC=C2C(/C=C/C3=CC=C(CN4CCOCC4)C=C3)=N[NH]C2=C1,5.85387
+CHEMBL279,CN(C)CC(=O)N1CCC(C2=NN(C)C(C3=CN=C(N)C(N4N=NC5=CC=CC=C54)=N3)=N2)CC1,5.04576
+CHEMBL279,COC1=CC=C(C(=O)OCCN(C)C)C=C1NC(=O)NC1=CC(C2=CN=CN=C2)=CC=C1OC(F)(F)F,4.28483
+CHEMBL279,CC1=C(C(=O)NC2=CC=CC(OC3=CC=NC(C4=CC(C(N)=O)=C[NH]4)=C3)=C2)OC=C1,7.67778
+CHEMBL279,COC1=CN=C(Cl)C(NC2=NC=NC3=CC(OCCCN4CCOCC4)=CC(OC4CCOCC4)=C23)=C1,7.52288
+CHEMBL279,CC1=CC=CC(NC(=O)NC2=CC=C(C3=C(C)SC4=NC=NC(N)=C34)C=C2)=C1,8.37236
+CHEMBL279,NC1=N[NH]C2=CC=CC(C3=CC=C(NC(=O)NC4=CC=CC(F)=C4)C=C3)=C12,7.63827
+CHEMBL279,CNC1=NC=NC(C2=CC=CN=C2OC2=CC=C(F)C(C(=O)NC3=CC(C(F)(F)F)=CC=C3N(C)CCCN(C)C)=C2)=N1,5.10791
+CHEMBL279,NC1=N[NH]C2=CC=CC(C3=CC=C(NC(=O)NC4=CC=CC(Cl)=C4)C=C3)=C12,7.82488
+CHEMBL279,NC1=N[NH]C2=NC=CC(C3=CC=C(NC(=O)NC4=CC=CC=C4)C=C3)=C12,8.37236
+CHEMBL279,CCC1=CC=CC(NC(=O)NC2=CC=C(C3=CC=NC4=C3C(C)=N[NH]4)C=C2)=C1,5.91793
+CHEMBL279,CC1=CC=C(NC(=O)NC2=CC=C(C3=CC=NC4=C3C(C)=N[NH]4)C=C2)C=C1,5.25080
+CHEMBL279,CC1=CC=CC(NC(=O)NC2=CC=C(C3=CC=NC4=C3C(C)=N[NH]4)C=C2)=C1,5.91186
+CHEMBL279,NC1=N[NH]C2=CC=CC(C3=CC=C(NC(=O)NC4=CC=CC(C(F)(F)F)=C4)C=C3)=C12,7.74743
+CHEMBL1974,C1=CC2=C(N=CC3=NN=C(C4CCCCC4)N32)[NH]1,4.56384
+CHEMBL1974,CC1=CC=CC(NC(=O)NC2=CC=C(C3=CC=NC4=C3C(C)=N[NH]4)C=C2)=C1,5.72584
+CHEMBL5275,COC1=CC=C(C2=CN3N=CC(C4=CC=NC5=CC=CC=C45)=C3N=C2)C=C1,8.16877
+CHEMBL4267,COC1=CC=C(C2=C(C3=CC=NC(NC(C)=O)=C3)[NH]C3=CC=CN=C23)N=C1,5.11919
+CHEMBL4899,N#CC1=CN=C2C=NC(NCCN3CCOCC3)=CC2=C1NC1=CC=C(OC2=CC=CC=C2)C=C1,6.42022
+CHEMBL2598,NCCNC1=NC(C2=CC=NC=C2)=NC2=C1C1=C(COCC1)S2,5.00000
+CHEMBL2598,CN1CCC2=C(C1)SC1=NC(C3=CC=NC=C3)=NC(NCCN)=C21,5.00000
+CHEMBL2842,COC1=NC=C(C2=CN=C3N=CC=C(C4=CC=NC=C4)C3=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F,7.17587
+CHEMBL2842,COC1=NC=C(C2=CN=C3N=CC=C(C4=CC=NC=C4)C3=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F,7.17587
+CHEMBL2842,COC1=NC=C(C2=CN=C3N=CN=C(C4=CC=NC=C4)C3=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F,7.20551
+CHEMBL2842,COC1=NC=C(C2=CC=C3N=NC=C(C4=CC=NC=C4)C3=C2)C=C1NS(=O)(=O)C1=CC=C(F)C=C1F,7.66555
+CHEMBL2842,CC1=NC(N)=NC(C2=C(NC3=CC=C4N=CC=CC4=C3)N=C3C=CC=CN23)=N1,6.55752
+CHEMBL2842,C[C@H]1COCCN1C1=NC(N2CCOC[C@@H]2C)=C2N=C(C3=CC=NC4=C3C=C[NH]4)[NH]C2=N1,6.29243
+CHEMBL2842,CNC(=O)NC1=CC=C(C2=NC(N3CCOCC3)=C3C=NN(C4CCN(CC5=CC=CC=C5)CC4)C3=N2)C=C1,9.29251
+CHEMBL2599,CN1CCN(C(=O)C2=CC3=CC(NC4=NC=CC(C5=CC=CC=N5)=N4)=CC=C3[NH]2)CC1,7.93554
+CHEMBL2599,CN1C=NC2=CC(C3=CC(OCC4=NC=CC=C4C(N)=O)=C4C=CC=NC4=C3)=CN=C21,5.57962
+CHEMBL2599,COC1=CC(C2=CC3=NC=CC=C3C(OC[C@H]3CNC(=O)O3)=N2)=CC(OC)=C1OC,8.92082
+CHEMBL2599,COC1=CC=C(C2=CC3=NC=CC=C3C(OC[C@H]3CNC(=O)O3)=N2)C=C1OC,9.52288
+CHEMBL2599,COC1=CC=C(C2=CC3=NC=CC=C3C(O[C@H](C)[C@H]3CNC(=O)C3)=N2)C=C1OC,10.00000
+CHEMBL2599,C[C@H](N)CNC1=CN=C(C(N)=O)C(C2=CC3=CC=CC=C3[NH]2)=N1,8.30103
+CHEMBL2599,COC1=CC(NC2=C(C(N)=O)C3=NC=CN3C(N[C@H]3CCCC[C@H]3O)=N2)=CC(OC)=C1,6.14267
+CHEMBL2109,NC(=O)C1=NC(C2=CC=NC=C2)=CC=C1N,7.52288
+CHEMBL2828,COC1=CC=C(NC(=O)NC2=NC3=CC=C(C(F)(F)F)C=C3S2)C=C1,5.25964
+CHEMBL2208,CC1=CC=CC(C(C)NC2=C(NC3=CC=NC=C3)C(=O)C2=O)=C1,4.30980
+CHEMBL5719,CN1C=C(C2=CC=C(C3=CN=CC4=CC=C(C(N)=O)N=C34)C=C2)C=N1,9.30103
+CHEMBL5719,CN1C=C(C2=CC=C(C3=CN=CC4=CC=C(C5=NC=CN5C)N=C34)C=C2)C=N1,8.32790
+CHEMBL5719,CC1=N[NH]C2=CN=C(C(=O)N3CCC[C@H]3C3=CC=C(Cl)C=C3)C=C12,6.90309
+CHEMBL5719,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1=CC=C2C=NC=CC2=C1,5.22185
+CHEMBL5719,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1=CC=C2C=NN=CC2=C1,5.00000
+CHEMBL262,O=C1NC(=O)C(C2=CN3CCN(C(=O)N4CCOCC4)CC4=C3C2=CC(F)=C4)=C1C1=COC2=CC=CC=C12,10.88606
+CHEMBL262,O=C1NC2=CC(Br)=CC=C2/C1=C1/[NH]C2=CC=CC=C2/C1=C\O,8.30103
+CHEMBL262,O=C1CC2=C([NH]C3=CC=C(Br)C=C23)C2=NC=CC=C2N1,7.74473
+CHEMBL262,O=C1NC(=O)C(C2=CN=C3N=CC=CN23)=C1C1=CN2CCN(C(=O)N3CCOCC3)CC3=C2C1=CC=C3,6.52724
+CHEMBL262,O=C1NC(=O)C(C2=CN=C3N=CC=CN23)=C1C1=CN2CCN(C(=O)N3CCCCC3)CC3=C2C1=CC=C3,7.27572
+CHEMBL262,COC1=CC=C2C(C3=C(C4=CN(C)C5=CC(Cl)=C(F)C=C45)C(=O)NC3=O)=COC2=C1,6.06048
+CHEMBL3116,O=C(O)C1CC=C(C2=CC3=C(C4=CN=CC(NCC5=CC=CC=C5)=N4)C=CN=C3[NH]2)CC1,7.67778
+CHEMBL2345,O=C(NC1=CC=CN=C1)C1=CC=C2N=C3C(=O)NCCCN3C2=C1,5.25181
+CHEMBL2345,CC1=CC=NC(NC(=O)C2=CC=C3N=C4C(=O)NCCCN4C3=C2)=C1,5.49485
+CHEMBL2345,NC(=O)C1=CC=CC=C1NC(=O)C1=CC=C2N=C3C(=O)NCCCN3C2=C1,6.53018
+CHEMBL2345,O=C(NC1=CN=C2C=CC=CC2=C1)C1=CC=C2N=C3C(=O)NCCCN3C2=C1,5.92082
+CHEMBL2345,CC(C)(C)C1=CC(NC(=O)C2=CC=C3N=C4C(=O)NCCCN4C3=C2)=NO1,5.69897
+CHEMBL2345,O=C(NC1=CC=CC(C2=C[NH]C=N2)=C1)C1=CC=C2N=C3C(=O)NCCCN3C2=C1,5.76955
+CHEMBL3835,O=C1NC2=CC=C(C(=O)CCl)C=C2/C1=C/C1=CN=C[NH]1,7.22185
+CHEMBL2148,C=CC(=O)NC1=CC=CC(CN2C=NC3=CN=C(NC4=CC=C(N5CCN(C)CC5)C=C4)N=C32)=C1,6.99568
+CHEMBL2148,O=C(CN1CCOCC1)NC1=CC=CC(C2=CN=C3C=CC=CC3=N2)=C1,4.46852
+CHEMBL2148,CN1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)C3=NC=NC4=C3C=C[NH]4)CC2)CC1,8.88941
+CHEMBL2148,CN1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)C3=NC=NC4=C3C=C[NH]4)CC2)CC1,8.88941
+CHEMBL2148,CC(C)CS(=O)(=O)N1CCC[C@H](NC2=NC=NC=C2C2=CN=C3[NH]C=CC3=N2)C1,11.70774
+CHEMBL5932,CC1=C[NH]C2=NC=NC(N3CCN(C(=O)NC4=CC=CC=C4)[C@@H](C)C3)=C12,8.92082
+CHEMBL2637,CC1=CC=C(NC(=O)C2=CC=CC(N3C=C(NC(=O)NC4=CC=CC=C4Cl)C=N3)=C2)N=C1,5.28534
+CHEMBL3629,COC1=CC=C(C(=O)NC2=NN=C(C3=CC=C(C(=O)O)C=C3)S2)C=C1,5.46852
+CHEMBL3629,COC1=CC=C(C(=O)NC2=NN=C(C3=CC=C(C(=O)O)C=C3)S2)C=C1,5.46852
+CHEMBL3629,COC1=CC=C(C(=O)NC2=NN=C(C3=CC=C(C(=O)O)C=C3)S2)C=C1,5.46852
+CHEMBL3629,COC1=CC=C(C(=O)NC2=NC=C(C3=CC=C(C(=O)O)C=C3)S2)C=C1,7.59691
+CHEMBL3629,C1=CC=C(NC2=NC3=CC(C4=NN=N[NH]4)=CC=C3C3=C2C=CS3)C=C1,6.82084
+CHEMBL2508,CN(C)C1CCN(C2=CC=C(NC3=NC=C4C5=CC=NC=C5N([C@@H]5CCNC5)C4=N3)N=C2)CC1,6.46852
+CHEMBL3582,NCCNC1=NC(C2=CC=NC=C2)=CC2=CN=CC=C12,8.30103
+CHEMBL3582,NCCNC1=NC(C2=CC=NC=C2)=CC2=NC=CC=C12,6.03198
+CHEMBL3582,O=C(N[C@H]1COCCC[C@H]1OC(=O)C1=CC(O)=C(C(=O)C2=C(O)C=CC=C2C(=O)O)C(O)=C1)C1=CC=C(O)C=C1,4.79588
+CHEMBL3587,O=C(NOCCO)C1=CC=C(F)C(F)=C1NC1=CC=C(I)C=C1F,8.29251
+CHEMBL3587,CNS(=O)(=O)NC1=CC=NC(CC2=C(C)C3=CC(C)=C(OC(=O)N(C)C)C=C3OC2=O)=C1,4.43180
+CHEMBL4128,COC(=O)NC1=NC2=CC=C(OC3=CC=C(NC(=O)NC4=CC=CC(C(F)(F)F)=C4)C=C3)C=C2[NH]1,8.43451
+CHEMBL4128,COC(=O)NC1=NC2=CC=C(OC3=CC=C(NC(=S)NC4=CC=CC(C(F)(F)F)=C4)C=C3)C=C2[NH]1,5.83117
+CHEMBL3438,CN1CCN(C2=CC=CC3=C2N=C(C2=N[NH]C4=CC(C5=CC=C(CO)C=C5)=CC=C24)[NH]3)CC1,6.53760
+CHEMBL5251,CN1N=CC2=C(NC3=CC=C(C(=O)N4CCOCC4)C=C3)N=C(C3=CC=CC(NC(=O)C4=CC=C(C(C)(C)C)C=C4)=C3)N=C21,4.89620
+CHEMBL5251,C=CC(=O)NC1=CC=CC(OC2=NC(NC3=CC=C(N4CCN(C)CC4)C=C3)=NC3=C2SC=C3)=C1,9.00000
+CHEMBL5251,CN1C=C(C2=CC=CC(N3CCC4=C(N=C5CCCCN54)C3=O)=C2CO)C=C(NC2=CC=NC=N2)C1=O,4.77728
+CHEMBL5251,CN1C=C(C2=CC=CC(N3CCN4C(=NC5=C4CCCC5)C3=O)=C2CO)C=C(NC2=CC=NC=N2)C1=O,5.58503
+CHEMBL5251,CC(C)(C)C1=CC=C(C(=O)NC2=CC=CC(C3=CC=NC(NC4=CC=C5C=N[NH]C5=C4)=N3)=C2)C=C1,5.13668
+CHEMBL5251,C=CC(=O)N[C@H]1CCN(C2=CC=C(C(N)=O)C(OC3=CC=C(C(=O)N4CCOCC4)C=C3)=N2)C1,5.00000
+CHEMBL4599,NC1=NC=CN2C(C3CCC3)=NC(C3=CC=C(OC4=CC=CC=C4)C(O)=C3)=C12,7.22988
+CHEMBL5331,CCCCNC1=NC=C(C2=CC=C(F)C=N2)C(N[C@H]2CC[C@H](O)CC2)=N1,8.20066
+CHEMBL5464,CN1C(=O)[C@@H](NC(=O)C2=N[NH]C(CC3=CC=CC=C3)=C2)COC2=CC=CC=C21,9.39794
+CHEMBL5464,CN1C(=O)[C@@H](NC(=O)C2=NOC(CC3=CC=CC=C3)=C2)COC2=CC=CC=C21,8.44957
+CHEMBL2292,C1=CN=CC(CNC2=NC=CC(C3=CC=C4OCOC4=C3)=N2)=C1,7.77642
+CHEMBL2292,ClC1=CC=C(CNC2=NC=CC(C3=CC=C4OCOC4=C3)=N2)C=C1Cl,7.19045
+CHEMBL2292,N#C/C(=C\C1=CC=CN=C1)C1=C[NH]C2=NC=CC=C12,7.67778
+CHEMBL2292,N#CC1=CC2=NC=CC=C2C2=C1C1=CC=CC=C1[NH]2,5.00000
+CHEMBL2292,NC1=CC(C2=C[NH]C3=CN=CC=C23)=CC=N1,5.69379
+CHEMBL2292,NC1=NC=CC(C2=C[NH]C3=CN=CC=C23)=N1,9.00000
+CHEMBL2292,NC1=NC=CC(C2=C[NH]C3=CN=CC=C23)=N1,9.00000
+CHEMBL2292,C1=CN=CC(C2=C[NH]C3=CN=CC=C23)=C1,5.09925
+CHEMBL3529,N#CC1=CC(C2=CC=NC(NC3=NC=CC(C4CCNCC4)=N3)=C2)=CC=C1OC1CCOCC1,6.92082
+CHEMBL4766,CC1=NC=C(C)C(C2=CC=C(N(CC3=CC=CN=C3)C(=O)C3=CC=C(O)C=C3O)C=C2)=N1,8.00000
+CHEMBL4766,CC1=CC=C(C)C(C2=CC=C(N(CC3=CC=CN=C3)C(=O)C3=CC=C(O)C=C3O)C=C2)=N1,6.00000
+CHEMBL4766,CNC1=NC=CC(C2=CC=C(N(CC3=CC=CN=C3)C(=O)C3=CC=C(O)C=C3O)C=C2)=N1,7.00000
+CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=NC3=CC=C(Cl)C=C3C=C2CO)C=C1,8.00000
+CHEMBL4766,CN(C)C(=O)C1=CC=C(N(CC2=CC=NC=C2)C(=O)C2=CC(Cl)=C(O)C=C2O)C=C1,6.00000
+CHEMBL4766,CN(C)C(=O)C1=CC=C(N(CC2=CC=NC=C2)C(=O)C2=CC(Cl)=C(O)C=C2O)C=C1,6.00000
+CHEMBL4766,CCOC(=O)C1=NC(C)=NC(C2=CC=C(N(CC3=CC=CN=C3)C(=O)C3=CC=C(O)C=C3O)C=C2)=C1C,7.00000
+CHEMBL4766,CC1=CC=CN=C1C1=CC=C(N(CC2=CC=CN=C2)C(=O)C2=CC(Cl)=C(O)C=C2O)C=C1,8.00000
+CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=NC=NC3=CC=CC(F)=C23)C=C1,8.00000
+CHEMBL4766,CCOC(=O)C1=NC(C2=CC=C(N(CC3=CC=CN=C3)C(=O)C3=CC=C(O)C=C3O)C=C2)=C2C=CC=CC2=N1,7.00000
+CHEMBL4766,CN(CC1=CC=C2N=CC=CC2=C1)C(=O)C1=CC=C(N(CC2=CC=CC=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,7.00000
+CHEMBL4766,NC(=O)C1=NC(C2=CC=C(N(CC3=CC=CN=C3)C(=O)C3=CC=C(O)C=C3O)C=C2)=C2C=CC=CC2=N1,7.00000
+CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=NC3=CC=CC=C3C=C2CO)C=C1,7.00000
+CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=CC=CC=C2Cl)C=C1,6.00000
+CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=NC(Cl)=C3CSCCC3=N2)C=C1,6.00000
+CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=CC=NC3=C2SC=C3)C=C1,7.00000
+CHEMBL4766,CN(CC1=CC=CC2=CN=CC=C12)C(=O)C1=CC=C(N(CC2=CSC=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
+CHEMBL4766,CN(CC1=CC=C2C=CC=CC2=N1)C(=O)C1=CC=C(N(CC2=CC=CC=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,7.00000
+CHEMBL4766,O=C(C1=CC=C(O)C=C1O)N(CC1=CC=CN=C1)C1=CC=C(C2=NC(Cl)=NC3=C2SC=C3)C=C1,7.00000
+CHEMBL4766,CC1=CC(S(=O)(=O)N2CCC(F)(F)CC2)=CN=C1C1=CC=C(N(CC2=CC=CN=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
+CHEMBL4766,CN(CC1=CC=CC2=CC=CC=C12)C(=O)C1=CC=C(N(CC2=CC=CN=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
+CHEMBL4766,CC1=C(Cl)N=C(Cl)N=C1C1=CC=C(N(CC2=CC=CN=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
+CHEMBL4766,CN(CC1=CC=C2C=CC=CC2=C1)C(=O)C1=CC=C(N(CC2=CC=CN=C2)C(=O)C2=CC=C(O)C=C2O)C=C1,8.00000
+CHEMBL4766,CC1=NC(C(F)(F)F)=NC(C2=CC=C(N(CC3=CC=CN=C3)C(=O)C3=CC=C(O)C=C3O)C=C2)=C1C,8.00000
+CHEMBL260,CC1=NN=C(C2=CC=C(C)C(C3=CC=C4C(=C3)NC(=O)C43CCOCC3)=C2)[NH]1,8.05959
+CHEMBL260,O=C1C2=CC=C(OC3=CC=C(F)C=C3F)C=C2CCC2=CC=C(OC[C@@H](O)CO)C=C12,5.17393
+CHEMBL260,O=C1C2=CC=C(NC3=CC=C(F)C=C3F)C=C2OCC2=C(OC[C@H](O)CO)C=CC=C12,7.37675
+CHEMBL260,O=C1C2=CC(OCCC3CCOCC3)=CC=C2COC2=CC(NC3=CC=C(F)C=C3F)=CC=C12,6.77064
+CHEMBL260,COC1=CC=CC2=C1COC1=CC(NC3=CC=C(F)C=C3F)=CC=C1C2=O,7.20066
+CHEMBL260,COC1=CC=CC2=C1COC1=CC(NC3=CC=CC=C3N)=CC=C1C2=O,7.02687
+CHEMBL260,O=C1C2=CC=C(NC3=CC=C(F)C=C3F)C=C2OCC2=C(OCCN3CCOCC3)C=CC=C12,7.46852
+CHEMBL5260,CNS(=O)(=O)C1=CC=CC(NC2=NC=NC3=C2C=C[NH]3)=C1,7.09691
+CHEMBL5260,CNS(=O)(=O)C1=CC=CC(OC2=NC=NC3=C2C=C[NH]3)=C1,4.79588
+CHEMBL5260,CNS(=O)(=O)C1=CC=CC(NC2=CC=NC(NC3=CC=CC(C)=C3)=C2)=C1,5.30103
+CHEMBL1075104,FC(F)(F)C1=CC=CC(SC2=NN3C(C4=CC=CS4)=NC=C3C=C2)=C1,5.05535
+CHEMBL1075104,N#CC1=CC=CC(C2=C[NH]C3=NC=NC(N4CCOCC4)=C23)=C1,7.97686
+CHEMBL1075104,N#CC1=CN=CC(C2=C[NH]C3=NC=NC(N4CCOCC4)=C23)=C1,5.41485
+CHEMBL1075104,O=C(NC1=CN=CC=N1)C1=CC(Br)=CC=C1OCC1=CC=CC=C1,5.70000
+CHEMBL1075104,O=C(NC1=CN=CC=N1)C1=CC(Br)=CC=C1OCC1=CC=CC=C1,5.70000
+CHEMBL5407,COC1=CC=C2C(=O)/C(=C/C3=C[NH]C4=NC=CC=C34)OC2=C1CN1CCNCC1,8.88606
+CHEMBL5407,N[C@H]1CCCN(C2=NC=NC=C2NC2=CC=CC3=CN=C(C4=C(F)C=CC=C4F)N=C23)C1,5.40894
+CHEMBL2185,CC1=CC(NC2=NC(SC3=CC=C(NC(=O)CN4C[C@H](SC(C)(C)C)C[C@H]4CO)C=C3)=NN3C=CC=C23)=N[NH]1,5.74715
+CHEMBL2185,CCOC(=O)C1=C2NC3=C(C(=O)CCC3)C(C3=CC=NC(SC4=NC5=CC=CC=C5[NH]4)=C3)C2=C[NH]1,5.95861
+CHEMBL2185,CCOC(=O)C1=C2NC3=C(C(=O)CCC3)C(C3=CC=NC(SC4=NC5=CC=CC=C5[NH]4)=C3)C2=C[NH]1,5.95861
+CHEMBL4896,O=C(NCC1CCCNC1)C1=CC=NC2=C1N=C(C1=CC=CS1)[NH]2,7.13077
+CHEMBL4896,O=C(N[C@H]1CCCNC1)C1=CC=NC2=C1[NH]C(C1=CC(N3CCOCC3)=CS1)=N2,4.65758
+CHEMBL4896,NC1CCCC(NC(=O)C2=CC=NC3=C2[NH]C(C2=CC=CS2)=N3)C1,7.45593
+CHEMBL5284,COC1=CC=CC=C1NC1=NC=CC(C2=CC=C(C(N)=O)C(C(C)C)=C2)=N1,5.80000
+CHEMBL4203,C1=CN=CC(CNC2=CC=NC(C3=CC=C4OCOC4=C3)=N2)=C1,7.20066
+CHEMBL4203,C1=CN=CC(CNC2=CC=NC(C3=CC=C4OCOC4=C3)=N2)=C1,7.20066
+CHEMBL4203,C1=CN=CC(CNC2=CC=NC(C3=CC=C4OCOC4=C3)=N2)=C1,7.20066
+CHEMBL4203,C1=CN=CC(CNC2=CC=NC(C3=CC=C4OCOC4=C3)=N2)=C1,7.20066
+CHEMBL4203,C1=CN=CC(CNC2=NC=CC(C3=CC=C4OCOC4=C3)=N2)=C1,7.74743
+CHEMBL4203,ClC1=CC=C(CNC2=NC=CC(C3=CC=C4OCOC4=C3)=N2)C=C1Cl,7.62591
+CHEMBL4203,ClC1=CC=C(CNC2=NC=CC(C3=CC=C4OCOC4=C3)=N2)C=C1Cl,7.62591
+CHEMBL4203,BrC1=CC=C(CNC2=NC=CC(C3=CC=C4OCOC4=C3)=N2)C=C1Br,7.42082
+CHEMBL4203,C1=NC=C(CNC2=CC=NC(C3=CC=C4OCOC4=C3)=N2)C=N1,4.58503
+CHEMBL4203,ClC1=CC=C(CNC2=NC=CC(C3=CC=C4OCOC4=C3)=N2)C=C1,7.30103
+CHEMBL4203,BrC1=CC(Br)=CC(CNC2=NC=CC(C3=CC=C4OCOC4=C3)=N2)=C1,7.72185
+CHEMBL4203,COC1=CC=C(C2=NC=CC(NCC3=CC=C(Cl)C(Cl)=C3)=N2)C=C1,4.83565
+CHEMBL4204,CCN1CCN(CC2=CC=C(NC(=O)COC3=CC=C(C4=CC=NC=C4)C=C3)C=C2C(F)(F)F)CC1,5.71897
+CHEMBL3778,OC[C@H]1C[C@@H](NC2=NC(NC3CCC3)=NC=C2C2=NC3=CC=CC=C3S2)[C@H](O)[C@@H]1O,3.39470
+CHEMBL3778,OC[C@H]1C[C@@H](NC2=NC(NC3=CN=CN=C3)=NC=C2C2=NC3=CC=CC=C3S2)[C@H](O)[C@@H]1O,5.22185
+CHEMBL3778,OC[C@H]1C[C@@H](NC2=NC(NC3=CN=CN=C3)=NC=C2C2=NC3=CC=CC=C3S2)[C@H](O)[C@@H]1O,5.22185
+CHEMBL3778,CN1C=C(NC(=O)C2=C3N=C(OCCN)C=CN3N=C2)C(C(N)=O)=N1,5.03621
+CHEMBL3778,CC1=CC(NC2=NC=C(C3=NC4=CN=CC=C4S3)C(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)=N2)=CC=N1,8.52288
+CHEMBL3778,OC[C@H]1C[C@@H](NC2=NC(NC3=CN=CN=C3)=NC=C2C2=NC3=CN=CC=C3S2)[C@H](O)[C@@H]1O,7.92082
+CHEMBL3778,OC[C@H]1C[C@@H](NC2=NC(NC3=CN=CN=C3)=NC=C2C2=NC3=CC=NC=C3S2)[C@H](O)[C@@H]1O,8.22185
+CHEMBL3886,O=S(=O)(NC1=CC=C(F)C(C#CC2=CN=C3[NH]N=CC3=C2)=C1F)C1=CC=CC(Cl)=C1,8.29243
+CHEMBL4523,O=C(O)C1=CC2=CC(Br)=CC(N[C@H]3CC[C@@H](O)CC3)=C2O1,5.16749
+CHEMBL4523,FC1=CC=CC(F)=C1C1=CC=C2[NH]N=C(C3=CN=CC(N4CCNCC4)=N3)C2=C1,7.53760
+CHEMBL4523,N[C@H]1CCCN(C2=NC=NC=C2NC2=NC=C3C=CC(C4=C(F)C=CC=C4F)=NN23)C1,6.95861
+CHEMBL4247,COC1=CC(C2CCN(CC(N)=O)CC2)=CC=C1NC1=NN2C(C3=NC=CC=C3OC)=CC=C2C=N1,5.97428
+CHEMBL4247,COC1=CC(C2CCN(CC(N)=O)CC2)=CC=C1NC1=NN2C(C3=NC=CC=C3OC)=CC=C2C=N1,5.97428
+CHEMBL4247,CC1=CC(NC2=NC=C(Cl)C(NC3=CC=CC=C3S(=O)(=O)C(C)C)=N2)=C(OC(C)C)C=C1C1CCN(C)CC1,7.93930
+CHEMBL4247,CC1=CC(NC2=NC=C(Cl)C(NC3=CN(C)N=C3S(=O)(=O)N(C)C)=N2)=C(OC(C)C)C=C1C1CCNCC1,5.17503
+CHEMBL4816,CNC1=NC=CC(C2=CC=C(C(=O)N[C@H](CO)CC3=CC=C(Cl)C=C3Cl)S2)=N1,6.55284

package/package.json

@@ -2,7 +2,7 @@
   "name": "@datagrok/bio",
   "beta": false,
   "friendlyName": "Bio",
-  "version": "1.7.7",
+  "version": "1.7.8",
   "description": "Bio is a [package](https://datagrok.ai/help/develop/develop#packages) for the [Datagrok](https://datagrok.ai) platform",
   "repository": {
     "type": "git",

package/src/tests/detectors-test.ts

@@ -114,6 +114,7 @@ MWRSWY-CKHP
     testSmilesCsv = 'testSmilesCsv',
     testSmiles2Csv = 'testSmiles2Csv',
     testCerealCsv = 'testCerealCsv',
+    testActivityCliffsCsv = 'testActivityCliffsCsv',
   }
 
   const samples: { [key: string]: string } = {
@@ -129,6 +130,7 @@ MWRSWY-CKHP
     'testIdCsv': 'System:AppData/Bio/tests/testId.csv',
     'testSmilesCsv': 'System:AppData/Bio/tests/testSmiles.csv',
     'testSmiles2Csv': 'System:AppData/Bio/tests/testSmiles2.csv',
+    'testActivityCliffsCsv': 'System:AppData/Bio/tests/testActivityCliffs.csv', // smiles
     'testCerealCsv': 'System:AppData/Bio/tests/testCereal.csv',
   };
 
@@ -305,12 +307,16 @@ MWRSWY-CKHP
     await _testNeg(readSamples(Samples.testSmiles2Csv), 'SMILES');
   });
 
+  test('samplesTestActivityCliffsNegativeSmiles', async () => {
+    await _testNeg(readSamples(Samples.testActivityCliffsCsv), 'smiles');
+  });
+
   test('samplesFastaPtPosSequence', async () => {
-    await (_testPos(readSamples(Samples.fastaPtCsv), 'sequence', 'fasta:SEQ:PT'));
+    await _testPos(readSamples(Samples.fastaPtCsv), 'sequence', 'fasta:SEQ:PT');
   });
 
   test('samplesTestCerealNegativeCerealName', async () => {
-    await (_testNeg(readSamples(Samples.testCerealCsv), 'cereal_name'));
+    await _testNeg(readSamples(Samples.testCerealCsv), 'cereal_name');
   });
 });
 

package/src/tests/splitters-test.ts

@@ -27,11 +27,30 @@ category('splitters', () => {
       ['meI', 'hHis', 'Aca', 'N', 'T', 'dK', 'Thr_PO3H2', 'Aca',
         'D-Tyr_Et', 'D-Dap', 'dV', 'E', 'N', 'pnG', 'Phe_4Me']
     ],
+
+    testHelm1: [
+      'RNA1{R(U)P.R(T)P.R(G)P.R(C)P.R(A)}$$$$',
+      ['R(U)P', 'R(T)P', 'R(G)P', 'R(C)P', 'R(A)']
+    ],
+
+    testHelm2: [
+      'RNA1{P.R(U)P.R(T)}$$$$',
+      ['P', 'R(U)P', 'R(T)']
+    ],
+    testHelm3: [
+      'RNA1{P.R(U).P.R(T)}$$$$',
+      ['P', 'R(U)', 'P', 'R(T)']
+    ],
   };
 
   test('helm1', async () => { await _testHelmSplitter(data.helm1[0], data.helm1[1]); });
   test('helm2', async () => { await _testHelmSplitter(data.helm2[0], data.helm2[1]); });
   test('helm3-multichar', async () => { await _testHelmSplitter(data.helm3[0], data.helm3[1]); });
+
+  // examples from Helm/tests/test.csv file
+  test('testHelm1', async () => { await _testHelmSplitter(data.testHelm1[0], data.testHelm1[1]); });
+  test('testHelm2', async () => { await _testHelmSplitter(data.testHelm2[0], data.testHelm2[1]); });
+  test('testHelm3', async () => { await _testHelmSplitter(data.testHelm3[0], data.testHelm3[1]); });
 });
 
 export async function _testHelmSplitter(src: string, tgt: string[]) {

package/src/utils/convert.ts

@@ -1,6 +1,7 @@
 import * as DG from 'datagrok-api/dg';
 import * as ui from 'datagrok-api/ui';
 import * as grok from 'datagrok-api/grok';
+import $ from 'cash-dom';
 
 import {Subscription} from 'rxjs';
 import {NotationConverter, NOTATION} from '@datagrok-libraries/bio/src/utils/notation-converter';
@@ -27,14 +28,26 @@ export function convert(col: DG.Column): void {
   const filteredNotations = notations.filter((e) => e !== current);
   const targetNotationInput = ui.choiceInput('Convert to', filteredNotations[0], filteredNotations);
 
-  const separatorInput = ui.choiceInput('Choose separator', separatorArray[0], separatorArray);
+  const separatorInput = ui.choiceInput('Separator', separatorArray[0], separatorArray);
+
+  // hide the separator input for non-SEPARATOR target notations
+  if (targetNotationInput.value !== NOTATION.SEPARATOR)
+    $(separatorInput.root).hide();
+  else
+    $(separatorInput.root).show();
+
+  targetNotationInput.onChanged(async () => {
+    if (targetNotationInput.value !== NOTATION.SEPARATOR)
+      $(separatorInput.root).hide();
+    else
+      $(separatorInput.root).show();
+  });
 
   if (convertDialog == null) {
     convertDialog = ui.dialog('Convert sequence notation')
       .add(ui.div([
         ui.h1('Current notation: ' + current),
         targetNotationInput.root,
-        // TODO: conditional separator input
         separatorInput.root
       ]))
       .onOK(async () => {
@@ -62,4 +75,3 @@ export async function convertDo(
   await grok.data.detectSemanticTypes(srcCol.dataFrame);
   return newColumn;
 }
-

package/src/utils/multiple-sequence-alignment.ts

@@ -30,9 +30,10 @@ function _fastaToStrings(fasta: string): string[] {
  *
  * @param {DG.Column} srcCol Column with sequences.
  * @param {boolean} isAligned Whether the column is aligned.
+ * @param {string} unUsedName
  * @return {Promise<DG.Column>} Aligned sequences.
  */
-export async function runKalign(srcCol: DG.Column, isAligned = false, unUsedName:string = ''): Promise<DG.Column> {
+export async function runKalign(srcCol: DG.Column, isAligned = false, unUsedName: string = ''): Promise<DG.Column> {
   let sequences = srcCol.toList();
 
   if (isAligned)

package/src/utils/utils.ts

@@ -1,7 +1,10 @@
 import * as DG from 'datagrok-api/dg';
 import {WebLogo, SplitterFunc} from '@datagrok-libraries/bio/src/viewers/web-logo';
 import * as grok from 'datagrok-api/grok';
-import { CAP_GROUP_NAME, CAP_GROUP_SMILES, jsonSdfMonomerLibDict, MONOMER_SYMBOL, RGROUP_ALTER_ID, RGROUP_FIELD, RGROUP_LABEL, SDF_MONOMER_NAME } from '../const';
+import {
+  CAP_GROUP_NAME, CAP_GROUP_SMILES, jsonSdfMonomerLibDict, MONOMER_SYMBOL,
+  RGROUP_ALTER_ID, RGROUP_FIELD, RGROUP_LABEL, SDF_MONOMER_NAME
+} from '../const';
 
 export const HELM_CORE_LIB_FILENAME = '/samples/HELMCoreLibrary.json';
 export const HELM_CORE_LIB_MONOMER_SYMBOL = 'symbol';
@@ -50,7 +53,7 @@ export function createJsonMonomerLibFromSdf(table: DG.DataFrame): any {
   const resultLib = [];
   for (let i = 0; i < table.rowCount; i++) {
     const monomer: { [key: string]: string | any } = {};
-    Object.keys(jsonSdfMonomerLibDict).forEach(key => {
+    Object.keys(jsonSdfMonomerLibDict).forEach((key) => {
       if (key === MONOMER_SYMBOL) {
         const monomerSymbol = table.get(jsonSdfMonomerLibDict[key], i);
         monomer[key] = monomerSymbol === '.' ? table.get(SDF_MONOMER_NAME, i) : monomerSymbol;
@@ -59,21 +62,20 @@ export function createJsonMonomerLibFromSdf(table: DG.DataFrame): any {
         const jsonRgroups: any[] = [];
         rgroups.forEach((g: string) => {
           const rgroup: { [key: string]: string | any } = {};
-          const altAtom = g.substring(g.lastIndexOf("]") + 1);
-          let radicalNum = g.match(/\[R(\d+)\]/)![1];
+          const altAtom = g.substring(g.lastIndexOf(']') + 1);
+          const radicalNum = g.match(/\[R(\d+)\]/)![1];
           rgroup[CAP_GROUP_SMILES] = altAtom === 'H' ? `[*:${radicalNum}][H]` : `O[*:${radicalNum}]`;
           rgroup[RGROUP_ALTER_ID] = altAtom === 'H' ? `R${radicalNum}-H` : `R${radicalNum}-OH`;
           rgroup[CAP_GROUP_NAME] = altAtom === 'H' ? `H` : `OH`;
           rgroup[RGROUP_LABEL] = `R${radicalNum}`;
           jsonRgroups.push(rgroup);
-        })
+        });
         monomer[key] = jsonRgroups;
       } else {
-        if((jsonSdfMonomerLibDict as { [key: string]: string | any })[key]) {
+        if ((jsonSdfMonomerLibDict as { [key: string]: string | any })[key])
           monomer[key] = table.get((jsonSdfMonomerLibDict as { [key: string]: string | any })[key], i);
-        }
       }
-    })
+    });
     resultLib.push(monomer);
   }
   return resultLib;

package/{test-Bio-34f75e5127b8-7c42ea4b.html → test-Bio-34f75e5127b8-cdc230d8.html}

@@ -1,4 +1,4 @@
-<html><head><meta charset="utf-8"/><title>Bio Test Report. Datagrok version datagrok/datagrok:latest SHA=34f75e5127b8. Commit 7c42ea4b.</title><style type="text/css">html,
+<html><head><meta charset="utf-8"/><title>Bio Test Report. Datagrok version datagrok/datagrok:latest SHA=34f75e5127b8. Commit cdc230d8.</title><style type="text/css">html,
 body {
   font-family: Arial, Helvetica, sans-serif;
   font-size: 1rem;
@@ -229,7 +229,10 @@ header {
   font-size: 1rem;
   padding: 0 0.5rem;
 }
-</style></head><body><div id="jesthtml-content"><header><h1 id="title">Bio Test Report. Datagrok version datagrok/datagrok:latest SHA=34f75e5127b8. Commit 7c42ea4b.</h1></header><div id="metadata-container"><div id="timestamp">Started: 2022-07-15 17:01:22</div><div id="summary"><div id="suite-summary"><div class="summary-total">Suites (1)</div><div class="summary-passed summary-empty">0 passed</div><div class="summary-failed">1 failed</div><div class="summary-pending summary-empty">0 pending</div></div><div id="test-summary"><div class="summary-total">Tests (1)</div><div class="summary-passed summary-empty">0 passed</div><div class="summary-failed">1 failed</div><div class="summary-pending summary-empty">0 pending</div></div></div></div><div id="suite-1" class="suite-container"><div class="suite-info"><div class="suite-path">/home/runner/work/public/public/packages/Bio/src/__jest__/remote.test.ts</div><div class="suite-time warn">175.127s</div></div><div class="suite-tests"><div class="test-result failed"><div class="test-info"><div class="test-suitename"> </div><div class="test-title">TEST</div><div class="test-status">failed</div><div class="test-duration">165.279s</div></div><div class="failureMessages"> <pre class="failureMsg">Error: Test result : Bio.MSA.is_correct : TypeError: Cannot read properties of undefined (reading 'split')
+</style></head><body><div id="jesthtml-content"><header><h1 id="title">Bio Test Report. Datagrok version datagrok/datagrok:latest SHA=34f75e5127b8. Commit cdc230d8.</h1></header><div id="metadata-container"><div id="timestamp">Started: 2022-07-19 10:23:49</div><div id="summary"><div id="suite-summary"><div class="summary-total">Suites (1)</div><div class="summary-passed summary-empty">0 passed</div><div class="summary-failed">1 failed</div><div class="summary-pending summary-empty">0 pending</div></div><div id="test-summary"><div class="summary-total">Tests (1)</div><div class="summary-passed summary-empty">0 passed</div><div class="summary-failed">1 failed</div><div class="summary-pending summary-empty">0 pending</div></div></div></div><div id="suite-1" class="suite-container"><div class="suite-info"><div class="suite-path">/home/runner/work/public/public/packages/Bio/src/__jest__/remote.test.ts</div><div class="suite-time warn">179.806s</div></div><div class="suite-tests"><div class="test-result failed"><div class="test-info"><div class="test-suitename"> </div><div class="test-title">TEST</div><div class="test-status">failed</div><div class="test-duration">168.85s</div></div><div class="failureMessages"> <pre class="failureMsg">Error: Test result : Bio.MSA.is_correct : TypeError: Cannot read properties of undefined (reading 'split')
+Test result : Bio.splitters.testHelm1 : Error: Expected R(U)P at position 0, got U
+Test result : Bio.splitters.testHelm2 : Error: Expected R(U)P at position 1, got U
+Test result : Bio.splitters.testHelm3 : Error: Expected R(U) at position 1, got U)
 Test result : Bio.converters.testFastaGapsToSeparator : Error: Units are not specified in column
 Test result : Bio.converters.testFastaGapsToHelm : Error: Units are not specified in column
 Test result : Bio.converters.HelmDnaToFasta : Error: Units are not specified in column
@@ -304,6 +307,7 @@ Test result : Bio.detectors.samplesTestHelmNegativeMolFormula : OK
 Test result : Bio.detectors.samplesTestHelmNegativeSmiles : OK
 Test result : Bio.detectors.samplesTestDemogNegativeAll : OK
 Test result : Bio.detectors.samplesTestSmiles2NegativeSmiles : OK
+Test result : Bio.detectors.samplesTestActivityCliffsNegativeSmiles : OK
 Test result : Bio.detectors.samplesFastaPtPosSequence : OK
 Test result : Bio.detectors.samplesTestCerealNegativeCerealName : OK
 Test result : Bio.MSA.test_table.is_not_empty : OK