smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
c1ccc2c(c1)N=c1cc3c(cc1N2)=NC12CCCCC1CC1=C(CCCC1)N32 | CI | 0 |
COc1ccccc1C=Cc1nc2ccccc2o1 | CI | 0 |
O=c1[nH]c(=Cc2ccc3c(c2)OCO3)c(=O)[nH]c1=Cc1ccc2c(c1)OCO2 | CI | 0 |
N=c1ccn(C2CCC3(CO)CC23)c(=O)[nH]1 | CI | 0 |
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3ccc(N=Nc4cc(S(=O)(=O)O)c5cccnc5c4O)cc3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1.[NaH] | CM | 1 |
O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccc(N=Nc4cc(S(=O)(=O)O)c5cccnc5c4O)cc3S(=O)(=O)O)cc2)cc1)c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[NaH] | CA | 1 |
CC(C)(C)c1cc(C(P(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O | CI | 0 |
CCN(CC)CC.O=P(O)(OCCc1ccccc1)Oc1ccccc1O | CI | 0 |
CCOC(=O)c1sc2nc1CSc1sc(=S)sc1SCc1nc(sc1C(=O)OCC)-c1nc(c(C(=O)OCC)s1)CSc1sc(=S)sc1SCc1nc-2sc1C(=O)OCC | CI | 0 |
O=C1CCSc2nc(-c3ccc4c(c3)OCO4)nn21 | CI | 0 |
CCOc1c(OC)cc(-c2nc3n(n2)C(=O)C(CC)S3)cc1OC | CI | 0 |
CC(c1ccccc1)N1CN(C(=O)OCc2ccccc2)C(C)(C)CC1=O | CI | 0 |
CC(c1ccccc1)N1CN(C(=O)OCc2ccccc2)C(CO)C1=O | CI | 0 |
COC(=O)Cc1ccc2c(cnn2-c2ccccc2)c1OC | CI | 0 |
CCCCCCCCCCC[N+]1(Cc2ccccc2)CC2CCN(Cc3ccccc3)CC2C1.[Br-] | CI | 0 |
COC(=O)C1Cc2cc(O)c(O)cc2C2(CCN(C)CC2)O1.Cc1ccc(S(=O)(=O)O)cc1 | CM | 1 |
CC(=O)N(C(C)=O)c1ncc(-n2nc(-c3ccccc3)cc2-c2ccccc2)c(-c2ccccc2)n1 | CI | 0 |
CN(C)C=C(C(=O)c1ccccc1)n1nc(-c2ccccc2)cc1-c1ccccc1 | CI | 0 |
Nc1c2cc3ccc2nc2ccc(cc12)OCCOCCOCCOCCOCCOCCO3 | CI | 0 |
Cn1c2ccc3cc2c(=S)c2cc(ccc21)OCCOCCOCCOCCOCCOCCO3 | CI | 0 |
Cn1c2ccc3cc2c(=S)c2cc(ccc21)OCCOCCOCCOCCOCCO3 | CI | 0 |
CCN(CC)CCn1c2cc3c(cc2c(=O)c2cccnc21)OCCO3.Cl | CI | 0 |
O=c1c2cccnc2[nH]c2ccc3scnc3c12 | CI | 0 |
O=c1[nH]c2cc3[nH]c4ncccc4c(=O)c3cc2[nH]1 | CI | 0 |
c1ccc(C2=NC3OC2c2ccccc23)cc1 | CI | 0 |
CC1(C)Cc2ccccc2C(C)(Cl)C(=O)N1 | CI | 0 |
COC(=O)c1c(C(=O)OC)c(C(c2ccccc2)c2ccccc2)n(-c2ccccc2)c1Cl | CI | 0 |
COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O | CI | 0 |
Oc1ccc(C2Oc3cc(O)cc4c3C2c2cc(O)cc(O)c2C(c2ccc(O)cc2)C4C2c3cc(O)cc4c3C(c3cc(O)cc(O)c3C2c2ccc(O)cc2)C(c2ccc(O)cc2)O4)cc1 | CI | 0 |
CC1CCC2(C(=O)O)CCC3(C)C(=C2C1C)C=CC1C2(C)CCC(O)C(C)(C)C2CCC13C | CI | 0 |
C[N+](C)(CCCn1ccnc1[N+](=O)[O-])CCCn1ccnc1[N+](=O)[O-].[I-] | CI | 0 |
Cc1cccc(C=NNC(=S)N2CCCC2)n1 | CI | 0 |
NNc1nnc(-c2nnc(NN)o2)o1 | CI | 0 |
C(=NNc1nnc(-c2nnc(NN=Cc3ccccc3)o2)o1)c1ccccc1 | CI | 0 |
CC1=C(C(=O)OC2CC3CCC2(C)C3(C)C)C2Nc3ccccc3N(C)C2O1 | CI | 0 |
CC1(C)[C-](c2ccccc2)[N+](=O)C(C)(C)N1O | CI | 0 |
O=C1OC(C(O)CO)C(C(O)CO)OC1=O | CI | 0 |
CCCCc1c2c(nc3c1CCc1cc4cc5c(nc4nc1-3)-c1nc3c(c(CCCC)c1CC5)CCCC3=NOC)C(=NOC)CCC2 | CI | 0 |
CCCCc1c2c(nc3c1CCc1cc4cc5c(nc4nc1-3)-c1nc3c(c(CCCC)c1CC5)CCCC3=O)C(=O)CCC2 | CI | 0 |
O=C(NN=C1CCc2ccccc2C1)NN=C1CCc2ccccc2C1 | CI | 0 |
C=C(C)C1Cc2c(cc(O)c3c(=O)c4c(oc23)C(O)Oc2cc(OC)c(OC)cc2-4)O1 | CI | 0 |
CC(=O)OCC12CCC3C4(C)CCCC(C)(C)C4CCC3(C)C1CC(C1=CC(=O)OC1O)O2 | CI | 0 |
CC(=CCCC1=CC(=O)OC1)CCC1C2C(=O)CC(C)C3(C)CCC1(C)C23C | CI | 0 |
Cc1ccc(S(=O)(=O)OC2C(O)C(O)OC2C(c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)OC2C3OC(C)(C)OC3OC2C(c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1 | CI | 0 |
COC(=O)C1(C)CCCC2(C)C3(O)C(C)C(=O)OC(c4ccoc4)C3C(OC(C)=O)C12O | CI | 0 |
CC1C(=O)OC2CCC3(C)C(=O)OC4OC5(c6ccoc6)CC1(O)C2(C)C43O5 | CI | 0 |
CC1C(=O)OC2C=CC3(C)C(=O)OC4OC5(c6ccoc6)CC1(O)C2(C)C43O5 | CI | 0 |
CC(=O)OC1C2C(=C(C)C(=O)OC2c2ccoc2)C2(C)CC3CC(C)(C(=O)O3)C12 | CI | 0 |
CC(=O)OC1C2C(=C(C)C(=O)OC2c2ccoc2)C2(C)C3CCC(C)(C(=O)O3)C12 | CM | 1 |
c1ccc2c(c1)cc1n2CCc2c-1[nH]c1ccccc21 | CI | 0 |
c1ccc2c(c1)CC1c3[nH]c4ccccc4c3CCN21 | CI | 0 |
c1ccc2c(c1)CCN2CCc1c[nH]c2ccccc12 | CI | 0 |
O=C(C(=O)N1CCc2ccccc21)c1c[nH]c2ccccc12 | CI | 0 |
O=C(C(=O)n1ccc2ccccc21)c1c[nH]c2ccccc12 | CI | 0 |
c1ccc2c(c1)ccn2CCc1c[nH]c2ccccc12 | CI | 0 |
C=C1OC(=O)C2(C(C=CC)C=CC(=O)C2O)C1O | CI | 0 |
COc1cccc(N2C(=O)C3c4[nH]c5ccccc5c4C4c5ccccc5CCC4C3C2=O)c1 | CI | 0 |
Cn1c2ccccc2c2c(-c3ccccc3)cc3c(c21)C(=O)C=CC3=O | CI | 0 |
CN1CCN(c2cc3nsnc3c3nsnc23)CC1 | CI | 0 |
C=CCc1c(O)c2nsnc2c2nsnc12 | CI | 0 |
O=[N+]([O-])c1ccc(C=NNc2nnc3c4ccccc4c4ncccc4c3n2)o1 | CI | 0 |
N#Cc1ccc(N=C(NCC(=O)O)Nc2ccc3ccccc3c2)cc1 | CI | 0 |
C1=C(c2ccccc2)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 | CI | 0 |
CC1OC(c2ccccc2)=CC(OCc2ccccc2)C1OCc1ccccc1 | CI | 0 |
CC1OC(c2ccc3c(OCc4ccccc4)cccc3c2O)CC(OCc2ccccc2)C1OCc1ccccc1 | CI | 0 |
c1ccc(COCC2OC(c3ccccc3)CC(OCc3ccccc3)C2OCc2ccccc2)cc1 | CI | 0 |
CC(C)(C)[Si](C)(C)Oc1cc(CO)cc2c1cc(=N)o[n+]2[O-] | CI | 0 |
N#Cc1ccc(N=C(NCC(=O)O)Nc2cccc3ccccc23)cc1 | CI | 0 |
C=C(C)C1Cc2c(cc3c(c2O)c(=O)c2ccccc2n3C)O1 | CI | 0 |
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)C1OCC(C)(O)C1O3 | CI | 0 |
CCOc1ccc(-c2nc(-c3oc4ccccc4c(=O)c3OC(C)=O)cs2)cc1 | CI | 0 |
O=C(OCc1ccccc1)C1(N2CN(C3(C(=O)OCc4ccccc4)CCCC3)CN(C3(C(=O)OCc4ccccc4)CCCC3)C2)CCCC1 | CI | 0 |
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1Cl)C(=O)N1CCN(CCO)CC1 | CI | 0 |
CCOC(=O)c1ccc(C(=O)OCC)n1-c1cc2cc(c1)CSCc1cc(cc(-n3c(C(=O)OCC)ccc3C(=O)OCC)c1)CSC2 | CI | 0 |
COC(=O)CSc1nc2[nH]c(SC)c(C(N)=O)c2c(=O)n1-c1ccccc1 | CI | 0 |
CCSc1[nH]c(Nc2nc(-c3ccccc3)n(-c3ccccc3)n2)c(C(N)=O)c1C(N)=O | CI | 0 |
CCSc1[nH]c(N=C(NC(=O)c2ccccc2)NC(C)C)c(C(N)=O)c1C(N)=O | CI | 0 |
CCSc1[nH]c(NC(=S)NC(=O)c2ccccc2Cl)c(C(N)=O)c1C(N)=O | CI | 0 |
CCOC(=O)CSc1[nH]c(NC(=S)Nc2ccccc2)c(C(N)=O)c1C(N)=O | CI | 0 |
CN1CCO[Ge]2(OCC1)OC(=O)C(c1ccccc1)(c1ccccc1)O2 | CI | 0 |
CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O)(CCC1C4CC2OC24CC=CC(=O)C14C)C(=O)OC35C | CI | 0 |
CC1C(=O)OC2CC1(C)C1C(=O)C3(O)OC14C(O)(CCC1C3C(O)C=C3CC=CC(=O)C31C)C(=O)OC24C | CI | 0 |
Br.CN(C)c1nc(=NCc2ccncc2)ss1 | CI | 0 |
Br.CN(C)c1nc(=NCc2cccnc2)ss1 | CI | 0 |
Br.CN(C)c1nc(=NCc2cccs2)ss1 | CI | 0 |
Br.CN(C)c1nc(=NCc2ccccn2)ss1 | CI | 0 |
CN(C)NC1=NS(=O)(=O)c2cc3c(cc2S1)N(N(C)C)C(=O)c1cc2c(cc1N(N(C)C)C3=O)SC(NN(C)C)=NS2(=O)=O | CI | 0 |
CN(C)NC1=NS(=O)(=O)c2cc3c(=O)n(C)[nH]c3cc2S1 | CI | 0 |
CSC1=NS(=O)(=O)c2cc(C(=O)NN(C)C(=O)c3cc4c(cc3Cl)SC(SC)=NS4(=O)=O)c(Cl)cc2S1 | CI | 0 |
Cc1cc2c(cc1Cl)SC(NNC(=O)c1ccccc1)=NS2(=O)=O | CI | 0 |
Cc1cc2c(cc1Cl)SC(NNC(=O)c1ccncc1)=NS2(=O)=O | CI | 0 |
Cc1cc2c(cc1Cl)SC(NNC(=O)c1ccco1)=NS2(=O)=O | CI | 0 |
Cc1cc2c(cc1Cl)SC(NNC1=NCCN1)=NS2(=O)=O | CI | 0 |
Cc1cc2c(cc1Cl)SC(NNc1ccc([N+](=O)[O-])cc1)=NS2(=O)=O | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N(C)C)n2)c(SC(C(=O)O)c2ccccc2)cc1Cl | CI | 0 |
Cc1cc(S(N)(=O)=O)c(SCc2nc(N)nc(N(C)C)n2)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)Nc2cc(=N)[nH][nH]2)c(SCc2nc(N)nc(N(C)C)n2)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nncn2-c2ccc(Cl)cc2)c(S)cc1Cl | CI | 0 |
Cc1cc2c(cc1Cl)SSc1cc(Cl)c(C)cc1S(=O)(=O)N=C1NC(=N)NN1C(O)N1NC(=N)NC1=NS2(=O)=O | CI | 0 |
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