| smiles,y | |
| c1ccc2c(c1)CCNC2,1 | |
| c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,0 | |
| Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341,1 | |
| Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,1 | |
| O[C@H](OCC(CO[C@@H](O)C(Cl)(Cl)Cl)(CO[C@H](O)C(Cl)(Cl)Cl)CO[C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,1 | |
| OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,1 | |
| OCc1ccccc1OC1OC(CO)C(O)C(O)C1O,1 | |
| OCCN1CCN(CC/C=C2/c3ccccc3COc3ccc(Cl)cc32)CC1,1 | |
| OC(c1ccccc1)(c1ccccc1)C1CCCCN1,1 | |
| O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O,0 | |
| O=P(O)(O)C(Cc1ccc(Cl)cc1)P(=O)(O)O,0 | |
| O=NN(CCCl)C(=O)NC1CCCCC1,1 | |
| O=C1c2c(O)cc(O)cc2CC(c2ccc(O)c(O)c2)C1O,0 | |
| O=C1NC(CCCl)Oc2ccccc21,1 | |
| O=C1C[C@@H](c2cccnc2)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1,0 | |
| O=C1CNC(c2ccccc2)=c2c3c(sc2=N1)CCCC3,1 | |
| O=C1CN2CCOC2(c2ccccc2F)c2cc(Cl)ccc2N1CCO,1 | |
| O=C1CN2CCOC2(c2ccccc2F)c2cc(Br)ccc2N1,1 | |
| O=C1CN(/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,1 | |
| O=C1CCC(c2ccccc2)(C2CCN(CC=Cc3ccccc3)CC2)C(=O)N1,1 | |
| O=C1C(Cc2ccccc2)N(S(=O)(=O)c2cccc(O)c2)C(=O)C(Cc2ccccc2)N1S(=O)(=O)c1cccc(O)c1,1 | |
| O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0 | |
| O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,1 | |
| O=C(O)c1ccccc1C(=O)OC1CCc2ccccc2C1,1 | |
| O=C(O)c1cc[nH]c1NCCSCc1ncccc1Br,1 | |
| O=C(O)c1cc(=O)c2ccccc2o1,1 | |
| O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,1 | |
| O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@H]2[C@@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12,0 | |
| O=C(Nc1nc2ccccc2s1)c1ccc(N2CCOCC2)cc1,1 | |
| O=C(N[C@H]1CC[C@H](O)CC1)C1CC(CCc2ccccc2)C1,1 | |
| O=C(N[C@@H](Cc1ccccn1)C1CC(O)C1)c1n[nH]c2ccccc12,1 | |
| O=C(NC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2cc(O)ccc2o1,1 | |
| O=C(Cc1ccc(Cl)c(Cl)c1)N1CCn2ccnc2C1CN1CCCC1,1 | |
| O=C(C[S+]([O-])Cc1ccco1)NC/C=C/COc1cc(CN2CCCCC2)ccn1,0 | |
| O=C(CCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccc(O)cc12,1 | |
| Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2,1 | |
| Nc1nc(OC(C(F)(F)F)C(F)(F)F)ccc1[N+](=O)[O-],0 | |
| Nc1nc(/C(=C\CC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@@H]23)cs1,0 | |
| NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,0 | |
| NC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@@H](N)[C@H](O)[C@H]1O,0 | |
| NC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](N)C[C@@H]2N)[C@@H](N)[C@H](O)[C@@H]1O,0 | |
| NCC[C@H](O)C(=O)N[C@H]1C[C@H](N)[C@@H](O[C@H]2O[C@@H](CN)CC[C@@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@H](N)[C@@H]1O,0 | |
| NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](OC2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,0 | |
| NCC[C@@H](O)C(=O)N[C@@H]1C[C@H](N)[C@H](O[C@@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](N)[C@@H]1O,0 | |
| NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O,0 | |
| NC(=O)c1ccc(F)c2c1C[C@@H](N(C1CCC1)C1CCC1)CO2,1 | |
| N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,1 | |
| N#CCN[C@@H]1CCc2ccccc21,1 | |
| Fc1ccccc1C1=NCCN(CC(F)(F)F)c2ccc(Cl)cc21,1 | |
| Fc1cc2[nH]c(-c3cccc(N4CCc5ccccc5C4)c3)nc2cc1Cl,1 | |
| Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1,0 | |
| Cn1c(=O)c2c(ncn2CCNC[C@H](O)c2ccc(O)c(O)c2)n(C)c1=O,0 | |
| Cc1nnc(SCC2=C(C(=O)OCc3oc(=O)oc3C)N3C(=O)[C@H](NC(=O)[C@H](OC(=O)[C@H](C)N)c4ccccc4)[C@@H]3SC2)s1,0 | |
| Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,0 | |
| Cc1ccc2nc(NC(=O)c3ccc(N4CCOCC4)cc3)sc2c1,1 | |
| Cc1ccc2[nH]c(CCC(=O)N[C@H](C)Cc3cnccn3)nc2c1C,0 | |
| Cc1ccc([C@H](C)NC(=O)CCSc2ccccc2)cc1C,1 | |
| Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1,1 | |
| Cc1ccc(S(=O)(=O)CCN2C(=O)CN=C(c3ccccc3Cl)c3cc(Cl)ccc32)cc1,1 | |
| Cc1cc(C2CCCCC2)n(O)c(=O)c1,0 | |
| Cc1cc(C)c(=O)[nH]n1,1 | |
| Cc1cc(C(=O)N(C)[C@@H](C)c2ccncn2)ccc1Cl,0 | |
| Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,1 | |
| C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,1 | |
| C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,1 | |
| C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,1 | |
| C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,1 | |
| C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)C(C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,0 | |
| C[C@H]1C[C@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]2(C)[C@H]1C(=O)CO,1 | |
| C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C,1 | |
| C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)[C@H]3[C@@H](O)CC2(C)C1C(=O)CO,1 | |
| C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC2(C)C1(O)C(=O)CCl,1 | |
| C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1,1 | |
| C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(F)S[C@@H]12,0 | |
| C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@H]1C(=O)CO,1 | |
| CS(=O)(=O)c1ccc([C@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,1 | |
| CS(=O)(=O)c1ccc([C@@H](O)[C@H](CF)NC(=O)C(Cl)Cl)cc1,1 | |
| COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1,1 | |
| COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](NC(=O)[C@H](N)CC(C)C)[C@H](O)[C@H](C)O1,0 | |
| COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341,1 | |
| COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C,1 | |
| COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C#N)C=O)cc1,1 | |
| COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CCCN1C,1 | |
| COc1ccc(OC[C@H]2CN(C)CC[C@@H]2c2ccccc2)cc1,1 | |
| COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1,1 | |
| COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,1 | |
| COc1cc2c(cc1OC)C(c1cccc(Cl)c1)=NN=C(C)C2,1 | |
| COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2,1 | |
| COc1cc2c(cc1O)CCC(C)(CC(=O)NCCc1ccc(O)c(O)c1)O2,0 | |
| COc1cc(O)c2c(c1)O/C(=C\c1ccc(N3CCCCC3)cc1)C2=O,1 | |
| COc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)cc(OC)c1OC,1 | |
| COc1cc(Br)c2oc(C3CCNCC3)cc2c1,1 | |
| CO[C@]1(NC(=O)C2SC(=C(C#N)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,0 | |
| CO[C@@H]1[C@@H](O)[C@H](N)[C@H](O[C@@H]2O[C@H]([C@H](C)N)CC[C@@H]2N)[C@@H](O)[C@@H]1N(C)C(=O)CN,0 | |
| CON=CC1=CCCN(C)C1,1 | |
| COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1,1 | |
| COC[C@]1(C(N)=S)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O,1 | |
| COCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1,1 | |
| COC12CC[C@@]3(C[C@@H]1C(C)(O)C(C)(C)C)[C@@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,1 | |
| COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,0 | |
| COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(O)c(C(=O)OC)c[nH]c1=O,1 | |
| CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,0 | |
| CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,1 | |
| CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1,0 | |
| CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1,1 | |
| CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1,0 | |
| CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/Sc3n[nH]c(=O)c(=O)n3CC=O)CS[C@@H]12)c1csc(N)n1,0 | |
| CO/N=C(/C(=O)NC1C(=O)N(OCC(=O)O)C1C)c1csc(N)n1,0 | |
| CNCC[C@H](O)[C@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@@H]2C)CN1,0 | |
| CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,1 | |
| CNC(C[N+](=O)[O-])=NCCSc1ccc(CN(C)C)o1,0 | |
| CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1,1 | |
| CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1,1 | |
| CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,1 | |
| CN1CCN(C2=Nc3cscc3C(=CC#N)c3cscc32)CC1,1 | |
| CN1CC(O)c2cc(N=NC(N)=O)c(O)cc21,0 | |
| CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,1 | |
| CN1C(=O)CCC1c1cccnc1,1 | |
| CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O,0 | |
| CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(ccc(N)c4O)C[C@H]3C[C@@H]12,0 | |
| CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12,1 | |
| CN(C)Cc1ccc(SCCNc2[nH]ccc2[N+](=O)[O-])o1,0 | |
| CN(C)C[C@@H](CN1c2ccccc2Sc2ccccc21)N(C)C,1 | |
| CN(C)CCOC(c1ccccc1)c1ccccc1,1 | |
| CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,0 | |
| CN(C)CCN(c1ccc(Cl)cc1)c1ccccn1,1 | |
| CN(C)CCN(Cc1cccs1)c1ccccn1,1 | |
| CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,1 | |
| CN(C)CCCN1c2ccccc2CC(=O)c2ccccc21,1 | |
| CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(ccc(N)c4O)CC3CC12,0 | |
| CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O,1 | |
| CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCC1,1 | |
| CCc1c(C)nn(CC(=O)NC[C@H]2CCCN(c3ccccn3)C2)c1C,1 | |
| CC[C@](C)(O)[C@@H]1[C@H]2[C@@H]3C[C@@]34[C@@H]3Cc5ccc(OC)c6c5[C@@]4(CCN3CC3CC3)[C@@H](O6)[C@]21OC,1 | |
| CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=O)[C@H](C)[C@H](O)[C@@]1(C)O,0 | |
| CC[C@H](C)Nc1ccc(I)c(N[C@@H](C)CC)c1,1 | |
| CC[C@@]1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,1 | |
| CCOC1CCN(C(=O)c2cc(-c3ccccc3)c(=O)n3c2-c2cc(Cl)ccc2CC3)C1,1 | |
| CCOC(=O)c1cncn1C(C)c1ccccc1,1 | |
| CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)N(Cc1ccccc1)CCC3,1 | |
| CCOC(=O)Cc1cc2c(c(N)n1)N=C(c1ccccc1)C(C)N2,1 | |
| CCOC(=O)C[C@H](O)C[C@H](O)/C=C/C1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2,1 | |
| CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O,0 | |
| CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CC2(CC1C(=O)O)SCCS2,0 | |
| CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21,0 | |
| CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0 | |
| CCNC1(c2ccccc2)CCCCC1,1 | |
| CCN=C1Nc2ccc(Cl)cc2[C@@H](c2ccccc2)S1,1 | |
| CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H](C)Cc1ccc(OC)cc1,1 | |
| CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C,1 | |
| CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@@]21C,1 | |
| CCN(CC)C(=O)N[C@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,1 | |
| CCN(CC)/C(C)=N/N=C/c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(O/C=C/[C@H](OC)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4,0 | |
| CCC[C@@](C)(O)[C@H]1CC23C=CC1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4C12CCN(C)C3C5,1 | |
| CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,1 | |
| CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](C)Cl)N(C)C1,1 | |
| CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,0 | |
| CCCNC(=O)c1ccc2c(c1)N(CCN1CCCC1)c1ccccc1S2,1 | |
| CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,1 | |
| CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,1 | |
| CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O,1 | |
| CCCCN1C2CC[C@@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2,1 | |
| CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC,0 | |
| CCCC(C)(O)C1CC23C=CC1(OC)[C@H]1Oc4c(OC(C)=O)ccc5c4C12CCN(C)C3C5,1 | |
| CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1 | |
| CCCC(=O)O[C@@]1(C(C)=O)CCC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C,1 | |
| CCCC(=O)OC1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CCC4(C)[C@H]3[C@@H](O)CC21C,1 | |
| CCCC(=O)OC1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4(C)[C@H]3[C@@H](O)CC21C,1 | |
| CCCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12,1 | |
| CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C,0 | |
| CCC1C(=O)NC(=O)C1(C)c1ccccc1,1 | |
| CCC1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3C(O)(C(=O)OC)[C@@H](OC(C)=O)C5(CC)C=CCN6CCC43[C@H]65)C2)C1,0 | |
| CCC(O)(CC(N)=O)c1ccccc1,1 | |
| CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,1 | |
| CCC(C)(C)OC,1 | |
| CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@H]21,1 | |
| CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1 | |
| CCC(=O)OCC(=O)C1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC21C,1 | |
| CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,0 | |
| CCC(=O)OC1(C(=O)SC)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,1 | |
| CC=C(CC)C(=O)NC(N)=O,1 | |
| CC1NC(=O)C2(CCCC2)NC1=O,1 | |
| CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(C)C(=O)CO,1 | |
| CC1=CC[C@@H]2C3Cc4ccc(O)c5c4C2(CN3C)[C@H]1O5,1 | |
| CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2,1 | |
| CC12C=CC(=O)C=C1[C@@H](Cl)C[C@@H]1[C@@H]2C(=O)CC2(C)[C@H]1CCC2(O)C(=O)CO,1 | |
| CC1(c2ccccc2)CC(=O)N(CN2CCOCC2)C1=O,1 | |
| CC1(C)S[C@H]2[C@@H](N3C(=O)[C@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,0 | |
| CC1(C)S[C@H]2C(NC(=O)C34C[C@@H]5C[C@H](CC(N)(C5)C3)C4)C(=O)N2[C@H]1C(=O)O,0 | |
| CC1(C)S[C@H]2C(N3C(=O)[C@H](c4ccc(O)cc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,0 | |
| CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccc(O)cc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,0 | |
| CC1(C)S[C@@H]2[C@@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@@H]1C(=O)O,0 | |
| CC1(C)SC2C(NC(=O)C(Oc3ccccc3)c3ccccc3)C(=O)C2C1C(=O)O,0 | |
| CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)COC(=O)C2CC2)O1,1 | |
| CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,1 | |
| CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(Cl)C(Cl)CC3(C)[C@]2(C(=O)CO)O1,1 | |
| CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,1 | |
| CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,1 | |
| CC(NN)c1ccccc1,1 | |
| CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O,0 | |
| CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,0 | |
| CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1,1 | |
| CC(C)N1CCOC(c2cccc(C(F)(F)F)c2)C1,1 | |
| CC(C)COC[C@@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1,0 | |
| CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1,0 | |
| CC(C)(C)OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1,1 | |
| CC(C)(C)O,1 | |
| CC(C)(C)NC[C@H](O)c1ccc(O)c(NC(N)=O)c1,0 | |
| CC(C)(C)NCC(O)c1cc(Br)no1,0 | |
| CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@H]2CN1C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,0 | |
| CC(=O)c1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCO)CC1,1 | |
| CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C,1 | |
| CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,0 | |
| CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1,0 | |
| CC(=O)O[C@@H]1C[C@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@]12CO2,1 | |
| CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]21CO1,1 | |
| CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)(C)OC(C)=O)[C@@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]21CO1,1 | |
| CC(=O)OCC/C(SC(C)=O)=C(\C)N(C=O)Cc1cnc(C)nc1N,1 | |
| CC(=O)OCC(=O)[C@]1(OC(=O)C(C)C)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]21C,1 | |
| CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1 | |
| CC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CC(Br)C2(Br)C1,1 | |
| CC(=O)OC1CC2(C)[C@H](C[C@H](O)[C@H]3C4(C)CC[C@H](O)[C@@H](C)[C@@H]4CCC32C)/C1=C(\CCC=C(C)C)C(=O)O,0 | |
| CC(=O)N1CCN(c2ccc(OCC3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,1 | |
| CC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)[C@@H](CN2CC[C@H](O)C2)C1,0 | |
| CC(=O)CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(Cl)[C@@H](Cl)C[C@@]21C,1 | |
| CC(=O)C1(N)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@@H](O)CO2)C1)C(=O)c1ccccc1C3=O,0 | |
| CC(=C1CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,1 | |
| C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,1 | |
| C=CC[C@@]1([C@@H](C)CCC)C(=C)NC(O)=NC1=O,1 | |
| C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1,0 | |
| C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=CC4(C)C3(F)[C@@H](O)CC2(C)C1(O)C(=O)CO,1 | |
| C=C1C(=O)OC2C1CCC1(C)OC13CC=C(C)C23,0 | |
| C/C(=C\C(N)C(=O)O)CP(=O)(O)O,1 | |
| C,1 | |
| Brc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc1,1 | |
| c1ccc(C2NC2c2ccccc2)cc1,1 | |
| c1ccc(-c2ccccn2)nc1,1 | |
| c1ccc(-c2ccccc2OCC2CO2)cc1,1 | |
| c1cc[n+]2c(c1)-c1cccc[n+]1CC2,0 | |
| [O-][n+]1cccc2ccccc21,0 | |
| [O-][Cl+]O,1 | |
| [O-][Cl+3]([O-])([O-])[O-],0 | |
| [N-]=[N+]=NCc1ccccc1,1 | |
| [N-]=[N+]=NCC1OC(O)C(O)C(O)C1O,1 | |
| Oc1cnnc(O)n1,1 | |
| Oc1cccc(Cl)c1,0 | |
| Oc1ccc2ncccc2c1,0 | |
| Oc1ccc2[nH]ccc2c1,0 | |
| Oc1cc(O)ncn1,0 | |
| Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1,0 | |
| Oc1cc(Cl)c(Cl)c(Cl)c1,0 | |
| Oc1c(Cl)cccc1Cl,0 | |
| ONc1ccccc1,1 | |
| OCCOCCO,0 | |
| OCC1CCC(n2cnc3c(O)ncnc32)O1,1 | |
| OC1c2ccccc2-c2cc3ccccc3c(Cl)c2C1O,0 | |
| OC1c2ccc3c(c2C2OC2C1O)-c1cccc2cccc-3c12,1 | |
| OC1C=Cc2cccnc2C1O,0 | |
| OC1C=Cc2c(ccc3cc4c(cc23)C(O)C(O)c2ccccc2-4)C1O,0 | |
| O=c1ccc2c([C@@H](O)CNCCc3ccc(CCN4CCC(Cn5cnc([C@](O)(c6ccccc6)C6CCCCC6)n5)CC4)cc3)ccc(O)c2[nH]1,0 | |
| O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1 | |
| O=c1[nH]c2ccc(F)cc2c(=O)n1-c1ccc(Cl)cc1Cl,0 | |
| O=[NH+][O-],1 | |
| O=[N+]([O-])c1cccc2c1ccc1ccccc12,1 | |
| O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-],1 | |
| O=[N+]([O-])c1ccc2ccc3cccc4cc(O)c1c2c34,1 | |
| O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)[C@@H](O)[C@H](O)C=C4,1 | |
| O=[N+]([O-])c1ccc2ccc3c(O)ccc4c5ccccc5c1c2c34,1 | |
| O=[N+]([O-])c1ccc2c(c1)CCc1cc([N+](=O)[O-])ccc1-2,1 | |
| O=[N+]([O-])c1ccc2c(Cl)nsc2c1,1 | |
| O=[N+]([O-])c1ccc([N+](=O)[O-])cc1,1 | |
| O=[N+]([O-])c1ccc(Nc2ccc(O)cc2)c([N+](=O)[O-])c1,1 | |
| O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1,1 | |
| O=[N+]([O-])c1ccc(N=Nc2ccccc2)cc1,1 | |
| O=[N+]([O-])c1cc2[nH]c3ccc4ccccc4c3c2c2cccc(O)c12,1 | |
| O=[N+]([O-])c1c(CS(=O)(=O)Cc2ccccc2)nc2c(Br)cc(Br)cn12,1 | |
| O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12,0 | |
| O=[N+]([O-])NC1=NCC(O)N1Cc1ccc(Cl)nc1,0 | |
| O=S(=O)(O)c1c(N=Nc2c(O)ccc3ccccc23)ccc2ccccc12,0 | |
| O=P(O)(O)CCCl,1 | |
| O=Nc1ccc(Oc2ccccc2)cc1,1 | |
| O=NN1CCNCC1,1 | |
| O=NN1CCCC1c1cccnc1,1 | |
| O=C1c2ccccc2C(=O)c2c1ccc(OC1OC(COC3OCC(O)C(O)C3O)C(O)C(O)C1O)c2O,0 | |
| O=C1c2c(ccc3ccccc23)-c2ccc3ccccc3c21,0 | |
| O=C1OC(=O)c2cc([N+](=O)[O-])ccc21,1 | |
| O=C1N[C@@H](c2ccc([N+](=O)[O-])s2)Nc2ccccc21,1 | |
| O=C1CCCO1,0 | |
| O=C1C=Cc2ccc3c4c(ccc1c24)C=CC3=O,1 | |
| O=C1C=Cc2ccc3c4c(ccc1c24)C(=O)C=C3,1 | |
| O=C1C=CC(=O)C(Cl)=C1,0 | |
| O=C1C=C2C(=CCOC2O)O1,0 | |
| O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,1 | |
| O=C(c1ccccc1)C1OC1c1ccc([N+](=O)[O-])cc1,0 | |
| O=C(O)c1occ(-c2ccccc2)c1-c1ccccc1,0 | |
| O=C(O)c1c(O)c(C2(c3ccc(Cl)cc3)CC2)nc2c(C(F)(F)F)cccc12,0 | |
| O=C(O)C[C@H](Cl)C(=O)O,0 | |
| O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21,0 | |
| O=C(O)C(Cl)Br,1 | |
| O=C(O)/C=C/c1c[nH]cn1,0 | |
| O=C(Nc1ccon1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1,0 | |
| O=C(Nc1ccccc1Cl)c1csc([N+](=O)[O-])c1,1 | |
| O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1,0 | |
| O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,0 | |
| O=C(Cl)c1ccccc1[N+](=O)[O-],1 | |
| O=C(CCl)Nc1snc2ccc(Cl)cc12,1 | |
| O=C(/C=C/c1ccc(O)cc1)c1ccccc1,0 | |
| Nc1nc[nH]n1,0 | |
| Nc1nc(-c2ccc(Cl)cc2)c2c(n1)-c1ccccc1C2=O,0 | |
| Nc1ccn(C2C=C(CO)C(O)C2O)c(=O)n1,0 | |
| Nc1cccc2cccc(N)c12,1 | |
| Nc1cccc2[nH]c(=O)ccc12,1 | |
| Nc1ccc2nc3ccc(N)cc3[s+]c2c1,1 | |
| Nc1ccc2cc3ccccc3nc2c1,1 | |
| Nc1ccc([N+](=O)[O-])cc1O,1 | |
| Nc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1,1 | |
| Nc1ccc(O)c(N)c1,1 | |
| Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1,1 | |
| Nc1ccc(-c2ccc(N)cc2[N+](=O)[O-])cc1,1 | |
| Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl,1 | |
| Nc1cc([N+](=O)[O-])ccc1O,1 | |
| Nc1c2c(nc3ccccc13)CCCC2,1 | |
| Nc1c(Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O,1 | |
| NP(=O)(OCCC(=O)O)N(CCCl)CCCl,1 | |
| NNc1nncc2ncccc12,1 | |
| NN,1 | |
| NC1=NS(=O)(=O)N(Cc2ccccc2)c2nc(-c3ccccc3)n(Cc3ccccc3)c21,0 | |
| NC(CCC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(=O)O,1 | |
| NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,0 | |
| NC(=O)c1cnccn1,0 | |
| NC(=O)CNC(=O)N(CCCl)N=O,1 | |
| N=C(N)c1ccccc1,0 | |
| N/C(=N\OS(=O)(=O)O)c1ccccc1,0 | |
| N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)c1,0 | |
| N#Cc1cc(Cl)ccc1-c1ccc(N)cc1F,0 | |
| N#CCBr,0 | |
| N#C/C(=C\C=C\c1ccccc1)c1ccc(F)cc1,1 | |
| Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1,0 | |
| Cn1c(N=[N+]=[N-])nc2c3ccccc3ccc21,1 | |
| Clc1ccc([C@H](c2ccccc2Cl)C(Cl)Cl)cc1,0 | |
| ClCc1cccnc1,1 | |
| Cc1nnc2sc(C(=O)NC3CN(c4cccc(F)c4F)C3)c(N)c2c1C,0 | |
| Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,0 | |
| Cc1nc(-c2ccc([N+](=O)[O-])o2)cs1,1 | |
| Cc1n[n+]([O-])c(-c2ccccc2)c(=O)n1N,1 | |
| Cc1cccc(O)c1N,0 | |
| Cc1ccc2nsc(NC(=O)CCl)c2c1,1 | |
| Cc1ccc2ccccc2c1[N+](=O)[O-],1 | |
| Cc1ccc2cc3ccccc3cc2c1,1 | |
| Cc1ccc2c(ccc3ccccc32)c1,1 | |
| Cc1ccc2c(c1)C(=O)c1ccccc1C2=O,0 | |
| Cc1ccc2c(c1)-c1ccccc1C2C,1 | |
| Cc1ccc([N+](=O)[O-])cc1,0 | |
| Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,1 | |
| Cc1ccc(O)c(N)c1,1 | |
| Cc1ccc(NS(=O)(=O)N(C)C)c(O)c1,0 | |
| Cc1ccc(NCCO)cc1O,0 | |
| Cc1ccc(N)cc1N,1 | |
| Cc1ccc(C)c([N+](=O)[O-])c1,1 | |
| Cc1ccc(-c2nc3n(c2[N+](=O)[O-])CCS3)cc1,1 | |
| Cc1ccc(-c2cc3nc(NC(C)(C)C)[nH]c(=O)c3s2)cc1,0 | |
| Cc1cc2c(c3ccc4ccccc4c13)CC(O)C2=O,1 | |
| Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2cc(F)cc(F)c2)ncn1,0 | |
| Cc1cc(N)cc([N+](=O)[O-])c1N,1 | |
| Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O,0 | |
| Cc1cc(C)c2nsnc2c1N,1 | |
| Cc1cc(C)c(N)c(C)c1,1 | |
| Cc1c2ccccc2c(CO)c2ccccc12,1 | |
| Cc1c2ccccc2c(C)c2ccccc12,1 | |
| Cc1c2cc(CO)ccc2nc2c1ccc1ccccc12,1 | |
| Cc1c(NO)cc(NO)cc1[N+](=O)[O-],1 | |
| Cc1c(N=[N+]([O-])c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)cc([N+](=O)[O-])cc1[N+](=O)[O-],1 | |
| Cc1c(C)c2c(N)c3ccccc3nc2c2ccccc12,1 | |
| C[Si](C)(C)N[Si](C)(C)C,0 | |
| C[C@]1(c2ccc([N+](=O)[O-])cc2)CO1,1 | |
| C[C@H](N)CNc1cnc(C(N)=O)c(-c2cnn(C)c2)n1,0 | |
| C[C@H](C(=O)O)n1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O,0 | |
| C[C@@H](Nc1[nH]cnc2nc(-c3ccc(CCl)cc3)cc1-2)c1ccccc1,1 | |
| CSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O,0 | |
| CSCCC(N)C(=O)O,0 | |
| CS(=O)(=O)c1ccc(O)c(N)c1,0 | |
| COc1nncc2cnccc12,0 | |
| COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1,1 | |
| COc1ccc(OC)c(N=Nc2c(O)ccc3ccccc23)c1,1 | |
| COc1ccc(C(=O)ON(OCc2ccccc2)C(=O)c2ccccc2)cc1,1 | |
| COc1cc2c(CCNC(C)=O)c[nH]c2cc1O,0 | |
| COc1c2ccoc2nc2c(O)c3c(c(CC=C(C)C)c12)OCO3,0 | |
| COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,1 | |
| COP(=O)(SC)SC,0 | |
| COP(=O)(O)O,0 | |
| COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,0 | |
| COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,0 | |
| CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1,0 | |
| CO/N=C(/C(=O)O)c1ccccc1COc1cc(O)ccc1C,0 | |
| CNc1ccc2ncc(C)nc2c1C,1 | |
| CNC(C)Cc1ccccc1,0 | |
| CNC(=O)c1cc(C(=O)O)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,0 | |
| CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)n([C@@H](C)c2ccccc2)n1,0 | |
| CN1CCC=C2c3nc(N)sc3CCC21,1 | |
| CN(CCC#N)c1ccc(N=Nc2ccccc2)cc1,1 | |
| CN(C)c1ccc(CCO)cc1,1 | |
| CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1,0 | |
| CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1,0 | |
| CN(C)CCNC(=O)c1cccc2c1Oc1ccccc1O2,1 | |
| CN(C)CCCNc1c2ccccc2nc2ccccc12,1 | |
| CN(C)/C(=N/c1ccc2c(c1)C(=O)c1ccc(/N=C(\C3CC3)N(C)C)cc1C2=O)C1CC1,0 | |
| CCc1cccc2cc([C@H](O)CNC(C)(C)C)oc12,0 | |
| CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O)OCC3,0 | |
| CCc1cccc(CC)c1N,1 | |
| CCc1ccc2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1,1 | |
| CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc([N+](=O)[O-])ccc1F,0 | |
| CCc1cc2ccccc2c2ccc3c(c12)C1OC1C(O)C3O,1 | |
| CC[n+]1c2ccccc2nc2ccccc21,1 | |
| CC[Si](Cl)(Cl)CC,0 | |
| CC[C@@H](C)N,0 | |
| CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,0 | |
| CCON(OC(C)=O)C(=O)c1ccccc1,1 | |
| CCOCCO,0 | |
| CCOC(C)=O,0 | |
| CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(OC)cc2[n+]1[O-],1 | |
| CCOC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(C)cc2[n+]1[O-],1 | |
| CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1,0 | |
| CCOC(=O)N(CC)N=O,1 | |
| CCOC(=O)N(C)N=O,1 | |
| CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl,0 | |
| CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl,0 | |
| CCOC(=O)C(=NNc1ccc(-c2ccc(NN=C(C(=O)OCC)C(=O)OCC)c(OC)c2)cc1OC)C(=O)OCC,0 | |
| CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C,0 | |
| CCN(CCO)c1ccc(NCCO)c([N+](=O)[O-])c1,1 | |
| CCN(CC)CCn1nc2ccc(CO)c3c2c1Sc1cc(Cl)ccc1-3,1 | |
| CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,1 | |
| CCCn1cc2c3c(cccc31)C1C=C(C)CN(C)C1C2,1 | |
| CCCOS(C)(=O)=O,1 | |
| CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1,0 | |
| CCCCON(OC(C)=O)C(=O)c1ccc(Br)cc1,1 | |
| CCCCOC(=O)c1ccccc1N,0 | |
| CCCCN(CCCO)N=O,1 | |
| CCCCN(CCC(C)O)N=O,1 | |
| CCCCCCN(N=O)C(N)=O,1 | |
| CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,0 | |
| CCCCCCCCCCCCCCC1CO1,0 | |
| CCCCCCCCCCCC(=O)O,0 | |
| CCCCCCCCCCC1CO1,0 | |
| CCCCC(CC)COCCCN,0 | |
| CCCC(=O)c1cnn(-c2cnc(N)cn2)c1C,0 | |
| CCCC(=O)Nc1snc2ccc(Cl)cc12,0 | |
| CCC(C)COC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,0 | |
| CC1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,0 | |
| CC1CCc2c1ccc1c2ccc2ccccc21,1 | |
| CC1CCN(N=O)CC1,1 | |
| CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1,0 | |
| CC1=CCC2C(C)=CCC(C(C)(C)C)C2C1,0 | |
| CC1=CC(O)C2CC1C2(C)C,0 | |
| CC12OOC1(CO)Oc1ccccc12,0 | |
| CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O,0 | |
| CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O,0 | |
| CC/C=C/C=C/C=C/C=C/C=O,0 | |
| CC(OP(C)(=O)F)C(C)(C)C,0 | |
| CC(Cl)CO,1 | |
| CC(C)[C@@H]1CC[C@@H](C)CC1=O,1 | |
| CC(C)C1C2CCC1c1c(NC(=O)c3cn(C)nc3C(F)F)cccc12,0 | |
| CC(C)(C)OC(=O)CN=[N+]=[N-],1 | |
| CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,0 | |
| CC(C(O)CC(=O)O)C(O)(Cn1cncn1)c1ccc(Cl)cc1,0 | |
| CC(Br)c1ccccc1,0 | |
| CC(Br)C(=O)NCc1ccc(Cl)cc1,1 | |
| CC(Br)(CO)CBr,0 | |
| CC(=O)n1ncc(Cl)c(Cl)c1=O,0 | |
| CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C,0 | |
| CC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])n1[N+](=O)[O-],1 | |
| CC(=O)OC1C(=O)OC2C(OC(C)=O)C(=O)OC12,0 | |
| CC(=O)Nc1ccc(C)c(N=[N+]([O-])c2cc(NC(C)=O)ccc2C)c1,0 | |
| CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1,1 | |
| CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1,1 | |
| CC(=O)Nc1cc2c(cc1OC(C)=O)-c1ccccc1C2,0 | |
| CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,0 | |
| CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccccc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1,0 | |
| CC(=N)S,0 | |
| CC(=C\C1=CCOC1=O)/C=C(C)/C=C/C=C(\C)C(=O)C12OC1C(O)(CCO)NC2=O,1 | |
| CC#N,0 | |
| C=CC(=O)OCCCCCOC(=O)C=C,0 | |
| C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C,0 | |
| C=C1C(=O)OC2C1CCC(C)C1=CCC(=O)C12C,0 | |
| C=C(F)F,1 | |
| C=C(C)[C@H]1CC=C(C)[C@@H](OC(C)=O)C1,0 | |
| C=C(C)[C@H]1C=C2C(COC(=O)CCCCCCCCCCCCCCCCC)=CC=C2C(C)=CC1,1 | |
| C=C(C)C(=O)OCCOC(=O)NCCC(C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)C,0 | |
| C=C(C)C(=O)OCCO,0 | |
| C=C(C)C(=O)OCCCCCCCC,0 | |
| C=C(C)C(=O)N[N+](C)(C)CC(C)O,0 | |
| C1C[C@H](O[C@H]2CC[C@@H]3O[C@@H]32)[C@H]2O[C@@H]12,0 | |
| C1CCC(NC2CCCCC2)CC1,0 | |
| C1=CC2OC2C=C1,1 | |
| C1=CC2CCCCC2c2ccccc21,1 | |
| C/C=C/C=C/CCCCCCCO,0 | |
| C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,0 | |
| C/C(C=O)=C(/Cl)C(=O)O,1 | |
| BrCc1ccc2c(c1)-c1cccc3cccc-2c13,1 | |
| BrCC1CO1,1 | |
| BrCBr,1 | |