smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)C1CC2(C(=O)C1=O)c1ccccc1-c1ccccc12 | 0 |
CN(C)C=Nc1nc(=O)n(C2CCC(CO)O2)cc1F | 1 |
O=C(C(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccccc1 | 0 |
COc1ccc(C(=O)C(=NNc2ccccc2)c2ccc(OC)cc2)cc1 | 0 |
O=C(C(=NNc1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 | 0 |
O=C(OC(=C(N=Nc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 | 0 |
O=C(C(=NN(C(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 | 0 |
N#Cc1c(C(N)=O)ncn1Cc1ccccc1 | 0 |
NCc1c(C(N)=O)ncn1Cc1ccccc1 | 0 |
CC(=O)NCc1c(C(N)=O)ncn1Cc1ccccc1 | 0 |
NC(=O)NCc1c(C(N)=O)ncn1Cc1ccccc1 | 0 |
NC(=O)c1ncn(Cc2ccccc2)c1CNC(N)=S | 0 |
O=C1CNC(=O)c2nc[nH]c2N1 | 0 |
CN1CC(=O)N(C)c2[nH]cnc2C1=O | 0 |
CN1CC(=O)N(C)c2ncn(Cc3ccccc3)c2C1=O | 0 |
C=CC1C2=C(C(=O)NCC2)C2OC(O)C3=C(CCNC3=O)C2C1C | 0 |
O=S(=O)(c1ccccc1)N1CCC1c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)N2CCC2c2ccccc2)cc1 | 0 |
CCn1c(=O)c(C(=O)O)c(Cl)c2cc3c(cc21)OCO3 | 0 |
CN1C(=O)c2ccccc2NC(=O)c2cnn(C)c21 | 0 |
N#CC12CCC1C1CCCCC12N1CCSCC1 | 0 |
NC(=O)C12CCC1C1CCCCC12N1CCOCC1 | 0 |
CCOC(=O)CC12CCCNC1(C)CCc1ccccc12.Cl | 0 |
Br.CCOC(=O)CC12CCCNC1(C)CCc1ccccc12 | 0 |
CC1=C(C)C(=O)c2c(cc3c4ccccc4ccn23)C1=O | 0 |
CC1=C(C)C(=O)c2c(cc3ccccn23)C1=O | 0 |
CC1=C(C)C(=O)c2c(cc3ccc4ccccc4n23)C1=O | 0 |
CC(C)CCN=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 | 0 |
O=C1CCCN1CCCN=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 | 0 |
C=CCc1cccc(C=NNC(=N)NO)c1O.Cc1ccc(S(=O)(=O)O)cc1 | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1cc2c(cc1Cl)OCO2 | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1cc(Cl)cc(Cl)c1O | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=Cc1c(O)cc(O)cc1O | 0 |
CC(C)(C)OC1=C(OC(C)(C)C)C(O)(c2ccc(Cl)cc2)C1=O | 0 |
CC(C)(C)OC1=C(OC(C)(C)C)C(O)(c2ccccc2)C1=O | 0 |
NC(=O)C1C(=O)Oc2cccnc21 | 0 |
CC1Cc2c(N)nc(N3CCOCC3)nc2NC1=O | 0 |
CC1Cc2c(N)nc(NN)nc2NC1=O | 0 |
C1CN(c2nnc(N3CCC3)nn2)C1 | 0 |
COC(=O)C1(c2ccc(N(C)C)cc2OC)CC2CCCN(CCc3c1[nH]c1ccccc31)C2 | 0 |
CC(CC(=O)N(C)C(CC(C)C(Cl)(Cl)Cl)c1nccs1)C(Cl)Cl | 0 |
CCCCCCCCCCCCCC=CC(OC(=O)c1ccccc1)C(CO)N=[N+]=[N-] | 0 |
NC(=O)c1ncn(CCN2CCN(C(=O)NCCCCCCNC(=O)N3CCN(CCn4cnc(C(N)=O)c4N)CC3)CC2)c1N | 0 |
CN(C)C(CN)CC1=C(CC(CN)N(C)C)CCC1 | 0 |
CN(C)CC(CC1=C(CC(CN(C)C)N(C)C)CCC1)N(C)C | 0 |
COC1(OC)CC2C(=O)N(Cc3ccccc3)C1CC2S(=O)(=O)c1ccccc1 | 0 |
COC(=O)C1=CC2CC(C=C(c3ccccc3)C(=O)O1)C2 | 0 |
O=c1ccc2ccc(O)c3c4c(O)ccc5ccc(=O)c(c1c23)c54 | 0 |
C=C1CCC2(C(C)=O)COC1(C)O2 | 0 |
COC(=O)C(C#N)=C1NN=NN1c1ccc(OC)cc1 | 0 |
COC(=O)C(C#N)=C1NN=NN1CCCc1ccccc1 | 0 |
COC(=O)C(C#N)=C1NN=NN1CCCN1CCOCC1 | 0 |
c1ccc([Ge](c2ccccc2)(c2ccccc2)p2p3p([Ge](c4ccccc4)(c4ccccc4)c4ccccc4)p4p2p4p3[Ge](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
CCC(=O)OCN(C)c1nc(N(C)COC(=O)CC)nc(N(C)COC(=O)CC)n1 | 0 |
CN(COC(=O)c1ccccc1)c1nc(N(C)COC(=O)c2ccccc2)nc(N(C)COC(=O)c2ccccc2)n1 | 0 |
CC(=O)OC1CCn2nnc(COC(=O)NC(C)C)c21 | 0 |
CC(=O)OC1CCn2nnc(CO)c21 | 0 |
CC(C)NC(=O)OCc1nnn2c1C(OC(=O)NC(C)C)CC2 | 0 |
CC(=O)OCc1nnn2c1C(OC(C)=O)CC2 | 0 |
CC(=O)OC1CCn2nnc(CO[Si](C)(C)C(C)(C)C)c21 | 0 |
C=C1C(=O)CC23CCCC12CC(O)C3 | 0 |
C=C1C(=O)CC23CCCC12CC(OCOC)C3 | 0 |
O=C(O)C1C(C(=O)O)C2C3CC4C(C31)C42 | 0 |
O=C(CO)C1CC2C=CC1C2 | 0 |
CC(=O)NN=C1CC(C)(C)C2CCC1C2 | 0 |
O=C(O)C1C2CC3CC2CC31 | 0 |
O=C(O)C12CCCC(CCC1)C2 | 0 |
OC(c1ccccc1)C1CC2C=CC1C2 | 0 |
CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1 | 0 |
OC12OC3(c4ccc(C(F)(F)F)cc4)C4C5CC(C6C5C3C61)C42 | 0 |
CC12OC3(O)C4C5CC(C6C5C3C61)C42 | 0 |
C[Si](C)(C)OC1(C#N)C2C3CC4C2C(=O)C2C4C3C21 | 0 |
COc1cc2c(c(OC)c1)C1(CC(CC#N)C2)SCCS1 | 0 |
O=C1C2C3CC4C5C3C1C5C1(SCCS1)C42 | 0 |
C1CCOC2(CCC3(CC2)OCCCCO3)OC1 | 0 |
C=CCP1(=O)OC(c2ccccc2)C(C)N1C | 0 |
C=CCP1(=O)OC(c2ccccc2)C(C)N1C(C)C | 0 |
CC(C)N1C(C)C(c2ccccc2)OP1(=O)CC1=CCCCC1 | 0 |
O=C(O)CSc1nnc(-c2ccc(O)cc2)[nH]1 | 0 |
O=C1OC(CC(=O)c2ccc(Cl)cc2)C(Cl)=C1Cl | 0 |
Cc1ccc(-c2nc(SCC(=O)O)n[nH]2)cc1 | 0 |
NC(=O)n1ncc(Cl)c(Cl)c1=O | 0 |
O=C(C(=O)n1ncc(Cl)c(Cl)c1=O)n1ncc(Cl)c(Cl)c1=O | 0 |
O=C1OC(CC(=O)c2ccc(Cl)cc2Cl)C(Cl)=C1Cl | 0 |
Oc1ccc(-c2nc(=S)[nH][nH]2)cc1 | 0 |
O=C(O)C(Cl)=C(Cl)C=NNC(=O)c1cc2ccccc2cc1O | 0 |
COC(=O)CSc1n[nH]c(-c2ccccc2)n1 | 0 |
Cc1cccc(-c2nc(=S)[nH][nH]2)c1 | 0 |
N=C(N)n1ncc(Cl)c(Cl)c1=O | 0 |
O=C(CCc1n[nH]c(=S)[nH]1)Nc1cc(Cl)ccc1Cl | 0 |
Cc1ccc(NC(=O)CCc2nc(=S)[nH][nH]2)cc1 | 1 |
O=C(CCc1nc(=S)[nH][nH]1)Nc1ccc(Cl)c(Cl)c1 | 0 |
O=C(CCc1nc(=S)[nH][nH]1)Nc1cc(Cl)c(Cl)cc1Cl | 0 |
Cc1cccc(C(C)(C)C)c1NC(=O)CCc1n[nH]c(=S)[nH]1 | 0 |
COc1ccc(C=c2sc3nnc(CCC(=O)Nc4cccc(C(F)(F)F)c4)n3c2=O)cc1 | 0 |
O=C(CCc1nc(=S)[nH][nH]1)NC12CC3CC(CC(C3)C1)C2 | 0 |
Cc1ccc(NC(=O)CCc2nnc3sc(=CC=Cc4ccccc4)c(=O)n23)cc1 | 0 |
Cc1cccc(C)c1NC(=O)CCc1nnc2sc(=Cc3ccc(N(C)C)cc3)c(=O)n12 | 0 |
O=C(CCc1nnc2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n12)Nc1ccc(Cl)c(Cl)c1 | 0 |
O=C(CCc1nnc2sc(=Cc3ccc(Cl)c(Cl)c3)c(=O)n12)Nc1ccc(Cl)c(Cl)c1 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.