smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(NC(=Cc1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccc(Cl)cc3[nH]2)cc1)c1nc2cc(Cl)ccc2[nH]1)c1ccccc1 | CI | 0 |
Cl.NC1C2CN3CCC(O2)C13 | CI | 0 |
CCCCCCCCC(=O)N(C)C1C2CN3CCC(O2)C13 | CI | 0 |
CC(C)=CC(=O)N(C)C1C2CN3CCC(O2)C13 | CI | 0 |
CC1CCC2(CC1)NN=c1sc(=Cc3ccc(O)cc3)c(=O)n1N2 | CI | 0 |
COc1ccc(C=c2sc3n(c2=O)NC2(CCC(C)CC2)NN=3)cc1 | CI | 0 |
COc1ccc(C=c2sc3n(c2=O)NC2(CCCCC2)NN=3)cc1 | CI | 0 |
CC(=O)OC1CCC2OOC1O2 | CI | 0 |
OC1CCC2OOC1O2 | CI | 0 |
ClC1CCC2OOC1O2 | CI | 0 |
CC(C)(C)C1CCC(C[Se]c2ccccc2)([N+](=O)[O-])CC1 | CI | 0 |
O=[N+]([O-])C1(C[Se]c2cccc(C(F)(F)F)c2)CCCCC1 | CI | 0 |
CC(C)(C)C1CCC(C[Se]c2ccc(Cl)cc2)([N+](=O)[O-])CC1 | CI | 0 |
CN(C)CCn1cnc2ncccc2c1=O | CI | 0 |
CN(C)CCCn1cnc2ncccc2c1=O | CI | 0 |
CCCCN(CCCC)CCCn1cnc2ncccc2c1=O | CI | 0 |
COc1ccc2nc(NC(=O)C(=O)CC(=O)c3ccc(Cl)cc3)sc2c1 | CI | 0 |
CC(C)c1cccc2sc(NC(=O)C(=O)CC(=O)c3ccc(F)cc3)nc12 | CI | 0 |
COc1ccc2nc(NC(=O)C(=O)CC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1 | CI | 0 |
CCOC(=O)C1=C(Nc2ccc(Cl)cc2Cl)OCC1=O | CI | 0 |
CCOC(=O)C1=C(Nc2ccc(Br)cc2)OCC1=O | CI | 0 |
CCOC(=O)C1=C(Nc2cccc(OC)c2)OCC1=O | CI | 0 |
Cc1noc2cccc(O)c12 | CI | 0 |
CCc1noc2ccccc12 | CI | 0 |
CCCCCCCCCC(=O)Oc1cccc2onc(C)c12 | CI | 0 |
CCCCCCCCCCCc1noc2c1C(=O)C(O)CC2 | CI | 0 |
CCCCCCCCCCCc1noc2c1C(=O)CCC2 | CI | 0 |
Cc1noc2c1C(=O)CCC2 | CI | 0 |
O=C(CCC(=O)Nc1cccc(C(F)(F)F)c1)CC(=O)c1ccc2ccccc2c1 | CI | 0 |
O=C(CCC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)c1ccc2ccccc2c1 | CI | 0 |
O=C(CCC(=O)Nc1ccc(Cl)cc1)CC(=O)c1ccc2ccccc2c1 | CI | 0 |
O=C1CCC(=O)C(C(=O)CCC(=O)Nc2ccc(Cl)cc2)C1 | CI | 0 |
O=C1CCC(=O)C(C(=O)CCC(=O)Nc2cccc(Cl)c2)C1 | CI | 0 |
Cc1ccc(NC(=O)CCC(=O)C2CC(=O)CCC2=O)cc1C | CI | 0 |
COc1ccc(NC(=O)CCC(CC(=O)c2ccco2)=NNC(N)=S)cc1 | CI | 0 |
NC(=S)NN=C(CCC(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)c1ccco1 | CI | 0 |
COc1ccc(NC(=O)CCC(CC(=O)c2ccco2)=NNC(=O)C(N)=O)cc1 | CI | 0 |
N#CCc1ccc(C(C#N)C(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)=NNC(N)=S)cc1 | CI | 0 |
COC(=O)NN=C(CCCC(=O)Nc1cccc([N+](=O)[O-])c1)C(C#N)c1ccc(CC#N)cc1 | CI | 0 |
N#CCc1ccc(C(C#N)C(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)=NNC(=O)NN)cc1 | CI | 0 |
Cc1c(Cl)ccc2[s+]snc12.[Cl-] | CI | 0 |
Cc1cccc2ns[s+]c12.[Cl-] | CI | 0 |
Clc1ccc(Cl)c2[s+]snc12.[Cl-] | CI | 0 |
CC12CCC3C(CCC4CC(OC(=O)C=Cc5ccc(N(CCCl)CCCl)cc5)CCC43C)C1CCC(=O)N2 | CI | 0 |
CC12CCC3C(CCC4CC(OC(=O)C=Cc5cccc(N(CCCl)CCCl)c5)CCC43C)C1CCC(=O)N2 | CI | 0 |
CC12CCC3C(CCC4CC(OC(=O)C=Cc5ccccc5N(CCCl)CCCl)CCC43C)C1CCC(=O)N2 | CI | 0 |
COc1ccc2c(=O)oc3c(OC)cc(CCN(C)C)c4c(=O)oc1c2c34.Cl | CI | 0 |
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 | CI | 0 |
CC(C)C(=O)Oc1cc2c(=O)oc3c(OC(=O)C(C)C)c(OC(=O)C(C)C)cc4c(=O)oc(c1OC(=O)C(C)C)c2c34 | CI | 0 |
CCCCCC1CCCC2C1CCC(CCCCCO)N2C(=O)OCC(Cl)(Cl)Cl | CI | 0 |
CCCCCC1CCCC2C1CCC(CCCCCI)N2C(=O)OCC(Cl)(Cl)Cl | CI | 0 |
CCCCCC1CCCC2C1CCC(CCC=CC(=O)OC)N2C(=O)OC(C)C(Cl)(Cl)Cl | CI | 0 |
CC1CC[P+](C)(c2ccccc2)C1.[Br-] | CI | 0 |
IC[P+]1(c2ccccc2)CCCC1.[I-] | CI | 0 |
CC[P+]1(c2ccccc2)C(C)CCC1C.[I-] | CI | 0 |
O=C1OC2C(O)COC2(O)C1(O)Cc1cc(O)c(O)c(Br)c1Br | CI | 0 |
COC1(Cc2cc(O)c(O)c(Br)c2Br)C(=O)OC2C(O)COC21O | CI | 0 |
O=C1OC2C(O)COC2(O)C1(O)C(C[N+](=O)[O-])c1ccc(Cl)cc1 | CI | 0 |
[N-]=[N+]=NC12CC3C4CC5CC3C(C1)C(C5)C4C2 | CI | 0 |
[N-]=[N+]=NC12CC3CC4C5CC(CC41)CC2C5C3 | CI | 0 |
[N-]=[N+]=NC1C2CC3C4CC5CC3C1C(C5)C4C2 | CI | 0 |
O=c1oc2ccccc2cc1-n1nnc2cc([N+](=O)[O-])ccc21 | CI | 0 |
O=c1oc2ccc(Br)cc2cc1-n1nnc2cc([N+](=O)[O-])ccc21 | CI | 0 |
CCN(CC)c1ccc2cc(-n3nnc4ccccc43)c(=O)oc2c1 | CI | 0 |
Nc1nccc(CCc2ccccc2)n1 | CI | 0 |
Cc1cc(CC(O)c2ccc(Cl)c(Cl)c2)nc(O)n1 | CI | 0 |
Clc1ccc(CCc2ccncn2)c(Cl)c1 | CI | 0 |
CC1C2Cc3ccc(O)cc3C1(C)CCN2C | CI | 0 |
C=CCC(C)C12CCNC(Cc3ccc(O)cc31)C2C | CI | 0 |
CC(C)=CCC12Cc3ccc(O)cc3C(C(C)CN1)C2C | CI | 0 |
C=C(C)CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C | CI | 0 |
CC(C)=CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C | CI | 0 |
CC(CC=CC(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C | CI | 0 |
CC(=O)ONC(=O)CSc1nn2cc(-c3ccccc3)nc2s1 | CI | 0 |
CC(=O)ONc1nn2cc(-c3ccccc3)nc2s1 | CI | 0 |
NS(=O)(=O)c1nn2c(Br)c(-c3ccccc3)nc2s1 | CI | 0 |
CCOC(=O)C1=C(C)C(=Cc2[nH]c(C)c(C(=O)OCC)c2C)N=C1C | CI | 0 |
Br.CCC1=C(C)C(=Cc2[nH]c(CBr)c(CC)c2C)N=C1CBr | CI | 0 |
Br.CCC1=C(C)C(=Cc2[nH]c(C(Br)Br)c(CC)c2C)N=C1C(Br)Br | CI | 0 |
O=C(Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1)c1ccccc1 | CI | 0 |
CS(=O)(=O)OCC1OC(n2ccc(NC(=O)c3ccccc3)nc2=O)CC1OS(C)(=O)=O | CI | 0 |
O=C(Nc1ccn(C2CCC(CO)O2)c(=O)n1)c1ccccc1 | CA | 1 |
O=C(C=Cc1ccccc1)c1cc2c(cc1O)OCO2 | CI | 0 |
COc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1OC | CI | 0 |
O=C(C=Cc1ccc(O)cc1)c1ccc2c(c1)OCO2 | CI | 0 |
COC(=O)Nc1cn2nc(C)sc2n1 | CI | 0 |
CCCSc1nn2cc(NC(=O)OC)nc2s1 | CI | 0 |
CCOC(=O)Cc1nc2sc(S(N)(=O)=O)nn2c1Br | CI | 0 |
Cc1cc(N=C2C=C(Br)C(=O)C(Br)=C2)cc(CN(CC(=O)O)CC(=O)O)c1O.[NaH] | CI | 0 |
CC(C)(C)C1=CC(=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C=C(C(C)(C)C)C1=O | CI | 0 |
CC(C)(C)C1=CC(=Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])C=C(C(C)(C)C)C1=O | CI | 0 |
CSC1=Nc2cc3c(cc2C(=O)N2CC(OC(C)=O)CC12)OCO3 | CI | 0 |
CSC1=Nc2cc3c(cc2C(=O)N2CC(O)CC12)OCO3 | CI | 0 |
NNC1=Nc2cc3c(cc2C(=O)N2CC(O)CC12)OCO3 | CI | 0 |
Nc1cc(-c2ccc(Cl)cc2)nn1-c1nnc2c(n1)[nH]c1ccccc12 | CI | 0 |
Cn1c2ccccc2c2nnc(-n3nc(-c4ccccc4)cc3N)nc21 | CI | 0 |
Cn1c2ccccc2c2nnc(-n3nc(-c4ccc(Br)cc4)cc3N)nc21 | CI | 0 |
COC(=O)NC1(NC(=O)OC)NC(=O)c2ccccc2N1 | CI | 0 |
COC(=O)NC1(NC(=O)OC)NC(=O)c2cc(OC)c(OC)c(OC)c2N1 | CI | 0 |
COC(=O)NC1(NC(=O)OC)NC(=O)c2cc(OC)c(OC)cc2N1 | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.