Datasets:
Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
| smiles,score | |
| CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CC)c1,0.02 | |
| COc1ccc2c(c1)-c1nc(-c3ccccn3)[nH]c1CCC2,0.16 | |
| Nc1nc(N)c2c(S(=O)(=O)c3ccc(Cl)c(Cl)c3)cccc2n1,0.13 | |
| O=C(CCS)N1CCCC1P(=O)(O)O,0.06 | |
| CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1,0.04 | |
| COc1cc(OC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O,0.06 | |
| COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0.23 | |
| O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl,0.02 | |
| Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,0.08 | |
| CC(C)Oc1ccccc1N1CCN(CCN(C)C(=O)CN2CCCCC2=O)CC1,0.01 | |
| CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C,0.09 | |
| C=C(C)C(=O)N[C@H](C)c1nc2ccccc2n1CCC(=O)N1CCCCCC1,0.0 | |
| CN(C)c1cccc2c(S(=O)(=O)Nc3ncc(Br)nc3O)cccc12,0.06 | |
| CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccco4)CC3)CC2)cc1,0.02 | |
| CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1,0.01 | |
| Cc1cccc2cc3c(=O)n(C)cc(C(=O)NCCN(C)C)c3nc12,0.01 | |
| C=C=C(CN)Cc1ccc(Cl)cc1,0.03 | |
| CSCC[C@H](NC(=O)NC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0.0 | |
| COc1ccccc1C1CCN(CC2CCc3ccccc3C(=O)C2)CC1,0.01 | |
| Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,0.0 | |
| O=C(O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1,0.02 | |
| Cc1ncc(CCN)[nH]1,0.12 | |
| COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1,0.01 | |
| Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,0.03 | |
| c1ccc(Cn2c(SCc3ncon3)nnc2-c2cccs2)cc1,0.0 | |
| CC[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1,0.05 | |
| COC(=O)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1,0.1 | |
| Ic1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1,0.06 | |
| COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2C)cc1OC,0.23 | |
| O=C1C2=CCC[C@@]1(O)C#C/C=C\C#C[C@@H]2O,0.03 | |
| CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1,0.01 | |
| CC(c1ccc(F)cc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,0.0 | |
| OCCc1ccccc1OCCCc1cc2c(cc1O)CCO2,0.0 | |
| COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCOc3ccccc3)C(=O)O)cc2)cc1,0.03 | |
| COCCN1CN(S(=O)(=O)c2ccc(OC)cc2)[C@@H](C(=O)NO)CC1=O,0.0 | |
| CC(C)Oc1cccc(-n2c(NNC(=O)Nc3ccccc3)nc3ccccc3c2=O)c1,0.03 | |
| CNC(=O)[C@H](C)CN(C)Cc1cc(=O)n2cccc(C)c2[nH+]1,0.03 | |
| Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccccn2)c1,0.19 | |
| C[C@@H]1CC[C@H]2[C@@H](C)C(CC(COC(=O)c3ccncc3)CC3OC4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)C46OO5)OC3O[C@]4(C)CCC1C32OO4,0.06 | |
| CN(C)c1ncnc2c1ncn2C(c1ccccc1)c1ccccc1,0.07 | |
| Cn1cnc(CCN)c1,0.06 | |
| CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F,0.06 | |
| CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1,0.02 | |
| C#Cc1cc(O[C@@H]2CCNC2)cnc1Cl,0.13 | |
| COc1ccc([C@H](CNC(=O)c2cccc3ccccc23)[NH+]2CCCC2)cc1,0.01 | |
| COc1ccc(Cc2cc3c(cc2OC)OCO3)cc1,0.01 | |
| O=C(O)Cc1cc(=O)oc2cc(O)ccc12,0.01 | |
| CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCN(C)C2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C,0.06 | |
| COc1ccc(CCCN2CCC(COC(c3ccc(Br)cc3)c3ccc(Br)cc3)CC2)cc1,0.01 | |
| Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)cn3C)cn2C)cc1C(=O)NCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1,0.02 | |
| CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(CC(N)Cc4ccc(O)cc4)nn3)[C@H]2S1(=O)=O,0.12 | |
| N=C(N)NCCC[C@H](NC(=O)c1ccccc1Br)C(=O)O,0.07 | |
| CC(C)CC(=O)N/C(=C\CCC(=O)O)C(=O)O,0.0 | |
| COc1cccc(-c2cncc(O[C@@H]3CCNC3)c2)c1,0.22 | |
| CCOc1ccccc1-c1nnc(SCCCN2CCN(c3ccccc3OC)CC2)s1,0.02 | |
| CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cl)c(=O)nc1SCc1ccc(F)cc1,0.07 | |
| COc1ccc2cc(COC(=O)COc3ccccc3C#N)ccc2c1,0.01 | |
| CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4cccc(N=C=S)c4)cc3)[nH]c2n(CCC)c1=O,0.38 | |
| C=C(CSc1ccc(F)cc1)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.03 | |
| O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)[C@H]1Cc2ccccc2O1,0.02 | |
| COc1cc(C(=O)c2cc(Cl)ccc2O)cc(OC)c1OC,0.01 | |
| Cc1nc(Br)ccc1NC(=O)NCc1cnn(C)c1,0.07 | |
| CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccccn1,0.04 | |
| C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,0.15 | |
| Cc1ccccc1C(=O)OCC(O)CNC(C)(C)C,0.0 | |
| COc1cccc(N(C)c2ccc(NC(C)=O)cc2)c1,0.0 | |
| CCCc1ccccc1N1CCNCC1,0.0 | |
| CCCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.01 | |
| Cn1c(=O)c2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2n(C)c1=O,0.2 | |
| C/C=C(\NC(=O)c1ccccc1Cl)C(=O)O,0.0 | |
| O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3I)CC2)C(=O)N1,0.04 | |
| COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2,0.0 | |
| C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)COCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.03 | |
| CCC1CC(C)c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1,0.05 | |
| CN(C)CC(c1ccccc1)c1ccccc1,0.0 | |
| COc1ccc(CCNCC(O)COC(=O)c2cccc(C)c2)cc1OC,0.01 | |
| COc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1,0.1 | |
| C[C@@H](CS)C(=O)N1CCC[C@H]1c1nn[nH]n1,0.05 | |
| CCOC(=O)C1=C(O)C(=O)N(Cc2cccs2)C1,0.0 | |
| C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NC(C)(C)C(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.03 | |
| CCc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1,0.13 | |
| C=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,0.03 | |
| Cc1cccc(NC(=O)NNc2nc3ccccc3c(=O)n2-c2ccc(Cl)c(Cl)c2)c1,0.06 | |
| O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(OCc3ccccc3)cc2)(c2ccccc2)n2nnc3ccccc32)cc1,0.03 | |
| CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)[C@@H]3O,0.02 | |
| N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccccc1,0.11 | |
| CSc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1,0.26 | |
| CN(C)c1ncnc2c1ncn2Cc1cccc(I)c1,0.14 | |
| COC(=O)C[C@H](c1ccc(OC)c(OC)c1)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O,0.01 | |
| O=C(Nc1ccc(C[C@H](/N=c2\c(O)c(O)\c2=N/C2CCC2)C(=O)O)cc1)c1c(Cl)cncc1Cl,0.09 | |
| NC(=O)c1cc(-c2ccc(F)c(Cl)c2)nnc1Cl,0.16 | |
| COc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc1,0.15 | |
| CC(C)(C)NCC(O)COC(=O)c1ccccc1F,0.0 | |
| COc1ccc2c(c1)c(CCNC(=O)C1CCC1)c1n2CCCc2ccccc2-1,0.02 | |
| CSc1cccc2sc(N3CCN(C(=O)c4ccn(C(C)C)n4)CC3)nc12,0.02 | |
| CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1,0.0 | |
| O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2ccccc2Cl)CC1,0.02 | |
| COC(=O)C(NP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1)C(C)C,0.1 | |
| COc1ccc(Br)cc1/C=C/C(=O)N1CCN(C(=O)c2ccccc2)CC1,0.0 | |
| O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2ccccc2O1,0.03 | |
| COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(NC(C)=O)cc2)cc1,0.11 | |
| CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCN(C)C)cc1)c1ccccc1,0.1 | |
| COc1cc(C(C)C(CS)C(=O)NC(Cc2ccc(O)cc2)C(=O)O)ccc1O,0.01 | |
| O=C(O)c1ccc(O)c(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)c1,0.04 | |
| CC1=C[C@@H](C)[C@H]2C(=O)N([C@H](Cc3ccccc3)C(=O)[O-])C(=O)[C@H]2C1,0.01 | |
| COc1ncnc2c1ncn2Cc1ccccc1,0.05 | |
| CC12NC(Cc3ccccc31)C1CCCCC12,0.03 | |
| C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+],0.04 | |
| COc1ccc2[nH]cc(CCNC(C)=O)c2c1,0.01 | |
| CCCCCCCCC#Cc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C,0.05 | |
| NC(=O)COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1,0.01 | |
| O=C1c2ccccc2CCCN1CCN1CCC(c2c[nH]c3ccccc23)CC1,0.11 | |
| O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,0.06 | |
| CCCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CCC)c1=O,0.27 | |
| C/C=C(\NC(=O)C(C)C(C)C)C(=O)O,0.0 | |
| CN(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)CCN(CCN1CCOCC1)C(=O)Nc1ccc(F)cc1F,0.11 | |
| COc1ccc(CCNCC(O)C(=O)Oc2ccccc2C)cc1OC,0.0 | |
| CNC(=O)[C@@H]1CCCN(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)C1,0.04 | |
| Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2cncnc2)c1,0.19 | |
| COc1ccccc1N1CCN(CCCON2CCC3(CCCC3)CC2=O)CC1,0.06 | |
| CN1CC=C(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1,0.1 | |
| O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,0.0 | |
| CCCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O,0.03 | |
| Cn1c(=O)c2nc(-c3ccc(Br)cc3)[nH]c2n(C)c1=O,0.23 | |
| CCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1,0.01 | |
| Clc1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1,0.04 | |
| C[C@H]1CN(C(=O)CC[C@H](C)c2ccccc2)C(C)(C)CO1,0.0 | |
| CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O,0.05 | |
| C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,0.11 | |
| COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1,0.0 | |
| COc1ccc2[nH]c(-c3ccccc3)c(CCN(C)C)c2c1,0.14 | |
| NC(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1,0.0 | |
| CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)[O-],0.02 | |
| O=C(CCCc1ccccc1)OC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@H]12,0.03 | |
| COc1ccccc1Cc1c(CCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1,0.13 | |
| Nc1nc(N)c2c(n1)CCC(Cc1cccs1)C2,0.07 | |
| COC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1,0.1 | |
| COc1ccc(CCCN2CCC(=CCC(c3ccccc3)c3ccccc3)CC2)cc1,0.0 | |
| C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NCC(O)CC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.01 | |
| Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(N)cc2)c1,0.08 | |
| O=C1CCCN1,0.02 | |
| CC(C)OC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OC(C)C,0.0 | |
| Cc1sc2nc(SCCCN3CCN(c4ccccc4[N+](=O)[O-])CC3)n(N)c(=O)c2c1C,0.01 | |
| C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2ccccn2)cc1,0.01 | |
| C=CCOC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C,0.01 | |
| NC1=NC(=O)[C@H](CC(=O)N2CC[C@H](c3ccccc3)C2)S1,0.07 | |
| CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(C(C)O)cnc32)CC1,0.05 | |
| CN(C)CCCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O,0.01 | |
| c1ccc(-c2nc3c([nH]2)CCOc2ccccc2-3)cc1,0.1 | |
| COc1ccc2c(c1)c(CCNC(=O)C1CC1)c1n2CCCc2ccccc2-1,0.02 | |