smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=P1(c2ccccc2)c2ccccc2CCc2ccccc21 | CI | 0 |
O=P1(O)c2ccccc2CCc2ccccc21 | CI | 0 |
c1ccc2c(c1)N=c1ccccc1=P21c2ccccc2Nc2ccccc21 | CI | 0 |
[Cl-].c1ccc2c(c1)Nc1ccccc1[P+]21c2ccccc2Nc2ccccc21 | CI | 0 |
c1ccc(P2c3ccccc3Nc3ccccc32)cc1 | CI | 0 |
O=C1CCCc2cc3c(cc21)CCC3C(=O)O | CI | 0 |
O=P(O)(Cc1ccccc1)c1ccccc1-c1ccccc1 | CI | 0 |
O=C1c2ccccc2CC12CCC1(CC2)OCCO1 | CI | 0 |
CC(=O)NC1c2ccccc2C(C)(C)C12CCC1(CC2)OCCO1 | CI | 0 |
O=C1C(=Nc2ccc(Nc3ccccc3)cc2)Oc2ccccc21 | CI | 0 |
O=C1C(=Nc2ccccc2)Oc2cc(O)ccc21 | CI | 0 |
CC(C)(C)C1=CC(=C(c2ccc(-c3c4ccc(n4)c(-c4ccc(C(=C5C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C5)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)c4ccc([nH]4)c(-c4ccc(C(=C5C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C5)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)c4ccc(n4)c(-c4ccc(C(=C5C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C5)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4)c4ccc3[nH]4)cc2... | CI | 0 |
CC1C2CC3(CC(=O)O2)C(C)CC(O)C3(O)C1(C)CO | CI | 0 |
O=C(O)c1cccc(S(=O)(=O)NN2C(=O)CSC2c2c(O)ccc3ccccc23)c1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2C3CC4CC(C3)C2C4)cc1 | CI | 0 |
NC(=O)NN=C1C2CC3CC(C2)C1C3 | CI | 0 |
Cc1ccc(S(=O)(=O)NCNS(=O)(=O)c2ccc(C)cc2)cc1 | CI | 0 |
OC(C1CCCCCCCCCC1)C(O)C1CCCCCCCCCC1 | CI | 0 |
COC1(OC)C=CC2C1C1C=CC2C1(OC)OC | CI | 0 |
CC(=O)OC1C2CCC3CC2C2(SCCS2)C31 | CI | 0 |
C=C1C2CC3CCC2C(OC(=O)c2ccccc2C(=O)O)C13 | CI | 0 |
COC(=O)C1C2CC3C1C3C2C(=O)OC | CI | 0 |
O=C1CC2C3CC1C2C(=O)O3 | CI | 0 |
COC(=O)C1=C(C(=O)OC)C2C3CC4C(C13)C42 | CI | 0 |
O=[N+]([O-])c1ccc(OC2CC3C4C=CC3C2C4)c([N+](=O)[O-])c1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2CC3C4C=CC3C2C4)cc1 | CI | 0 |
OC1C2CCC3C2CC(C(O)(c2ccccc2)c2ccccc2)C13 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2CC3C4CCC3C2C4)cc1 | CI | 0 |
CC1(C)CC(C)(C)C1=NNC(N)=O | CI | 0 |
c1ccc(SC2(Sc3ccccc3)CCCCCCCCCCC2)cc1 | CI | 0 |
CCOC(=O)C1CC2=C(CCCCCCCCCC2)SCCCS1 | CI | 0 |
C=C1CCCCCCCCCCC12SCCC2CCCCSC | CI | 0 |
C=C1CCCCCCCCCC=C1SCCCSC | CI | 0 |
CSCCCSC1=CCCCCCCCCCC1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2CCC3(O)CC2(C)CCC2C3CC2(C)C)cc1 | CM | 1 |
COc1ccc2c(c1)CCC1C2CCC2(C)OC(=O)CCC12 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C2CCCOC2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=CC2c3ccccc3-c3ccccc32)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=CC2(c3ccccc3)c3ccccc3-c3ccccc32)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)OC2C3C=CC2C2CSCC32)cc1 | CI | 0 |
C=C1CCCCCCCCCCC1S(=O)c1ccccc1 | CI | 0 |
c1ccc([Se]C2CCCCCCCCCCC23SCCCS3)cc1 | CI | 0 |
OC1c2ccccc2C(O)C2OC12 | CI | 0 |
O=C1c2ccccc2C(=O)C2OC12 | CI | 0 |
O=C1OCC2(CO1)CC1C=CC2C1 | CI | 0 |
CC1CC(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 | CI | 0 |
O=C(C=Cc1ccccc1)CC(O)CC1CC=CC(=O)O1 | CI | 0 |
CC(=O)NNC1=NN(C(C)=O)C2(S1)C(=O)Nc1ccccc12 | CI | 0 |
Nc1ccc(C=Cc2ccc(NS(=O)(=O)c3ccnc4c(O)c(C(=O)O)ccc34)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | CM | 1 |
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | CA | 1 |
Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1 | CI | 0 |
c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1 | CI | 0 |
c1ccc2[nH]c(CSc3nc4ccccc4s3)nc2c1 | CI | 0 |
c1ccc2[nH]c(CSc3nc4ccccc4[nH]3)nc2c1 | CI | 0 |
COc1c2cc(C(C)(C)C)cc1CSCc1cc(C(C)(C)C)cc(c1OC)CCCCC2 | CI | 0 |
COc1ccc(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)c(OCc2ccccc2)c1 | CI | 0 |
O=c1c2ccccc2n2c(=S)[nH]nc2n1-c1ccccc1 | CI | 0 |
Cc1cc(C)n(-c2nc3ccccc3c(=O)n2-c2ccccc2)n1 | CI | 0 |
CCOC(=O)Cc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 | CI | 0 |
COc1ccc(-c2c(C#N)c(S)nc3c2CCC3)cc1 | CM | 1 |
CCOC(=O)c1c(C)nc(S)c(C#N)c1-c1ccco1 | CI | 0 |
N#Cc1c(S)nc2c(c1-c1cccc3ccccc13)CCCC2 | CM | 1 |
O=C1NN(c2ccccc2)C(=O)C2C3c4ccccc4C(c4ccccc43)C12 | CI | 0 |
c1ccc(-c2c(-c3cccs3)[nH]c(-c3cccs3)c2-c2ccccn2)nc1 | CM | 1 |
COc1ccc(-c2[nH]c(-c3ccc(OC)cc3)c(-c3ccccn3)c2-c2ccccn2)cc1 | CI | 0 |
OC1CSc2nc3ccccc3n2C1 | CI | 0 |
O=C1c2ccccc2C(=O)c2c1sc1nc3ccccc3n21 | CI | 0 |
c1ccc2nc3c(nc2c1)sc1nc2ccccc2n13 | CI | 0 |
Cn1c(=O)c2c(nc3sc4nc5ccccc5nc4n32)n(C)c1=O | CI | 0 |
Cn1c(=O)c2c(nc3sc4c(n32)C(=O)c2c(O)ccc(O)c2C4=O)n(C)c1=O | CI | 0 |
Cc1nc2ccc(Cl)cc2c(-n2ccnc2)c1CCn1ccnc1 | CI | 0 |
N=C(N)n1nc2c(c1O)CCC2 | CI | 0 |
Oc1nc(Nc2nc3ccccc3[nH]2)nc2c1CCC2 | CI | 0 |
COc1cc(OC)c2nc(C)c3c(c2c1)NCC3 | CI | 0 |
COc1ccc(CCN2CCc3c(C)c(C#N)c4nc5ccccc5n4c32)cc1OC | CI | 0 |
CC1=C(C#N)c2nc3ccccc3n2C(=O)C1(C)CCO | CI | 0 |
S=c1sc2c(s1)SCCCCSCCCCSc1sc(=S)sc1SCCCCSCCCCS2 | CI | 0 |
S=c1sc2c(s1)SCc1cccc(n1)CSc1sc(=S)sc1SCc1cccc(n1)CS2 | CI | 0 |
COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C(O)CNC(C)=O)cc1Br)=NO2 | CI | 0 |
COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCCCNC(=N)N)=NO2 | CI | 0 |
Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | CI | 0 |
Cc1ccc2cc(-c3ccccc3)c3ccc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)ccc3cc(-c4ccccc4)c4ccc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | CI | 0 |
Cc1ccc2ccc3c(-c4ccccc4)cc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)ccc3ccc4c(-c5ccccc5)cc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | CI | 0 |
CCN(CC)C1CCC(C2c3cc4c(cc3OC(N3CCOCC3)C2C)OCO4)CC1 | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(N3CCCC3)C2c2ccccc2)OCO4)c1O | CI | 0 |
CC1C(c2ccc3c(c2)OCO3)c2cc3c(cc2OC1N1CCCC1)OCO3 | CI | 0 |
CC1C(c2ccc3c(c2)OCO3)c2cc3c(cc2OC1N1CCOCC1)OCO3 | CI | 0 |
CC1C(c2ccc3c(c2)OCO3)c2cc3c(cc2OC1N1CCCCC1)OCO3 | CI | 0 |
O=C1Nc2n[nH]c(=S)n2NC12c1ccccc1-c1ccccc12 | CI | 0 |
O=C1C(C=Cc2ccc(Cl)cc2)=NNC2N1N=C1NC(=O)C3(NN12)c1ccccc1-c1ccccc13 | CI | 0 |
C=CCN1C(=O)CC(=O)N(NC2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C1=S | CI | 0 |
O=C1NNC2NC(=O)C3(NN2C1=O)c1ccccc1-c1ccccc13 | CI | 0 |
[N-]=[N+]=NC1=NNC2(C(=O)N1)c1ccccc1-c1ccccc12 | CI | 0 |
O=C1N=C2NN=C(c3ccc(Br)cc3)CN2NC12c1ccccc1-c1ccccc12 | CI | 0 |
CC1=NC(=O)CNN1C1=NNC2(C(=O)N1)c1ccccc1-c1ccccc12 | CI | 0 |
CC1ON2CCCC2C1C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C | CI | 0 |
CCOC(=O)C1CC(O)CN1C(=O)c1ccc2c(c1)OCCO2 | CI | 0 |
O=C(O)C(=O)O.O=C(OCCN1CCOCC1)C1CC(O)CN1C(=O)c1ccc2c(c1)OCO2 | CI | 0 |
O=C(c1cccs1)N1CCc2ccccc2C1 | CI | 0 |
CC(c1ccccc1)N1CC(=O)N(C(C)c2ccccc2)C1=O | CI | 0 |
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