Datasets:
SMILES
stringlengths 4
580
| label
int64 0
1
|
|---|---|
CCC1=[O+][Cu-3]2([O+]=C(CC)C1)[O+]=C(CC)CC(CC)=[O+]2 | 0 |
C(=Cc1ccccc1)C1=[O+][Cu-3]2([O+]=C(C=Cc3ccccc3)CC(c3ccccc3)=[O+]2)[O+]=C(c2ccccc2)C1 | 0 |
CC(=O)N1c2ccccc2Sc2c1ccc1ccccc21 | 0 |
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | 0 |
O=S(=O)(O)CCS(=O)(=O)O | 0 |
CCOP(=O)(Nc1cccc(Cl)c1)OCC | 0 |
O=C(O)c1ccccc1O | 0 |
CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O | 0 |
O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 | 0 |
O=[N+]([O-])c1ccccc1SSc1ccccc1[N+](=O)[O-] | 0 |
CC(C)(CCC(=O)O)CCC(=O)O | 0 |
O=C(O)Cc1ccc(SSc2ccc(CC(=O)O)cc2)cc1 | 1 |
O=C(O)c1ccccc1SSc1ccccc1C(=O)O | 0 |
CCCCCCCCCCCC(=O)Nc1ccc(SSc2ccc(NC(=O)CCCCCCCCCCC)cc2)cc1 | 0 |
Sc1cccc2c(S)cccc12 | 0 |
CCOP(N)(=O)c1ccccc1 | 0 |
NNP(=S)(NN)c1ccccc1 | 1 |
O=P(Nc1ccccc1)(Nc1ccccc1)Nc1ccccc1 | 0 |
O=C1C(O)=C(CCCc2ccc(Oc3ccccc3)cc2)C(=O)c2ccccc21 | 0 |
CC(C)N(C(C)C)P(=O)(OP(=O)(c1ccc([N+](=O)[O-])cc1)N(C(C)C)C(C)C)c1ccc([N+](=O)[O-])cc1 | 0 |
c1ccc2c(c1)Sc1ccccc1S2 | 0 |
CC(C)CCS(=O)(=O)O | 0 |
Cc1ccccc1NC(=N)Nc1ccccc1C | 0 |
CCCNP(=S)(NCCC)NCCC | 0 |
CCCCCCCCCCCCNP(=S)(NCCCCCCCCCCCC)NCCCCCCCCCCCC | 0 |
O=C1OC(=O)c2c1ccc1ccccc21 | 0 |
S=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1 | 0 |
Clc1ccnc2c1ccc1c(Cl)ccnc12 | 0 |
O=C(OOC(=O)c1ccccc1)c1ccccc1 | 0 |
c1ccc2nsnc2c1 | 0 |
S=C1NCCS1 | 0 |
CN(C)C1=[S+][Zn-2]2(S1)SC(N(C)C)=[S+]2 | 0 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 | 0 |
[N-]=[N+]=CC(=O)OCC(N)C(=O)O | 0 |
Nc1nc(O)c2nn[nH]c2n1 | 0 |
CS(=O)(=O)OCCCCOS(C)(=O)=O | 0 |
Nc1nc(S)c2nc[nH]c2n1 | 0 |
Sc1ncnc2[nH]cnc12 | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | 0 |
CN(CCCl)CCCl | 0 |
CS(C)=O | 0 |
CCCCOB(OCCCC)OCCCC | 0 |
CCCCCOB(OCCCCC)OCCCCC | 0 |
CC1CC(C)(C)OB(OC(C)CC(C)(C)OB2OC(C)CC(C)(C)O2)O1 | 0 |
c1ccn2nnnc2c1 | 0 |
c1ccn2nncc2c1 | 0 |
Clc1ccc(Cl)c(SSc2cc(Cl)ccc2Cl)c1 | 0 |
CN(C)c1ccc(SSc2ccc(N(C)C)cc2)cc1 | 0 |
Brc1ccc(SSc2ccc(Br)cc2)cc1 | 0 |
Cc1ccc(SSc2ccc(C)cc2)cc1 | 0 |
COc1ccc(SSc2ccc(OC)cc2)cc1 | 0 |
NC1(C(=O)O)CCCC1 | 0 |
CC(C)(Br)C(=O)C(Br)Br | 0 |
CCOC(=S)SCCSC | 0 |
CCOCC(C)(CO)CC(C)CO | 0 |
O=C(O)C1CC1 | 0 |
O=C(O)C1(O)CC(O)C(O)C(O)C1 | 0 |
Nc1c(Cl)cc(Cl)cc1C(=O)O | 0 |
CCCCCOC(=S)S | 0 |
O=C(O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O | 0 |
NC(=O)c1cc(O)c(O)c(O)c1 | 0 |
C1C[S+]2CC[S+]1CC2 | 0 |
Nc1cc(Cl)c(S(=O)(=O)O)cc1Cl | 0 |
CC12CCC(C(Br)C1=O)C2(C)CS(=O)(=O)O | 0 |
CCC(C)(C(=O)O)C(=O)O | 0 |
CC(C)C(C(=O)O)C(=O)O | 0 |
CCOC(=O)C(=O)C1CCCCC1=O | 0 |
CCOC(=O)CNS(=O)(=O)c1ccccc1 | 0 |
CCN(CC)C(C)(O)CN | 0 |
Cc1cccc2c(=O)c3ccccc3oc12 | 0 |
CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO | 0 |
C1CN[Co-4]23(N1)(NCCN2)NCCN3 | 0 |
CC(C)OC(=S)SSC(=S)OC(C)C | 0 |
O=C(Nc1ccccc1)OCC1OCOC(COC(=O)Nc2ccccc2)C1OC(=O)Nc1ccccc1 | 0 |
OCC1OCOC2COCOC12 | 0 |
CC(=O)OC1C(OC(C)=O)C(OC(C)=O)C2(CO2)C(OC(C)=O)C1OC(C)=O | 0 |
CCN(CC)C(=O)N1CCN(C)CC1 | 0 |
CC(=O)OC1COC(c2ccccc2)OC1C1OC(c2ccccc2)OCC1OC(C)=O | 0 |
Oc1ncnc2[nH]ncc12 | 0 |
O=C1O[Cu-5]2(O)(O)(OC1=O)OC(=O)C(=O)O2 | 0 |
O=Nc1ccc(O)c(N=O)c1O | 1 |
Oc1ccc(Nc2ccccc2)cc1 | 0 |
CCCCCCc1ccc(O)cc1O | 0 |
CCCCCCCC[N+]12CN3CN(CN(C3)C1)C2 | 0 |
CC(C)(O)O.CC1(O)C(O)C(O)C1(O)CO | 0 |
OC1COCOC1C(O)C1OCOCC1O | 0 |
CN(C)C(=S)SSC(=S)N(C)C | 0 |
O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | 0 |
CCc1cc[n+]([Mn](SC#N)(SC#N)([n+]2ccc(CC)cc2)([n+]2ccc(CC)cc2)[n+]2ccc(CC)cc2)cc1 | 0 |
N=c1[nH][nH]c(=N)[nH]1 | 0 |
O=S(=O)(O)CCO | 0 |
O=C1CSC(=S)N1 | 0 |
C1CCNCC1.S=C(S)N1CCCCC1 | 0 |
C1SCSCS1 | 0 |
CCC(CC)(C(=O)O)C(=O)O | 0 |
N#CC(=Cc1ccccc1)c1ccccc1 | 0 |
N#CNC(=N)N | 0 |
O=C1C(O)=C(CCCC2CCC3CCCCC3C2)C(=O)c2ccccc21 | 0 |
O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O | 0 |
O=C(O)c1ccccc1S | 0 |
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MoleculeNet HIV
HIV dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through scikit-fingerprints library.
The task is to predict ability of molecules to inhibit HIV replication.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | classification |
| Total samples | 41127 |
| Recommended split | scaffold |
| Recommended metric | AUROC |
References
[1] AIDS Antiviral Screen Data https://wiki.nci.nih.gov/display/NCIDTPdata/AIDS+Antiviral+Screen+Data
[2] Wu, Zhenqin, et al. "MoleculeNet: a benchmark for molecular machine learning." Chemical Science 9.2 (2018): 513-530 https://pubs.rsc.org/en/content/articlelanding/2018/sc/c7sc02664a
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