smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C1OC2c3ccccc3C(=O)C2(c2ccccc2)N1c1ccccc1 | CI | 0 |
CC(CN1NC12CCCC2)N1NC12CCCC2 | CI | 0 |
CC1=NOC(C)(O)C1=NO | CI | 0 |
Cc1n[nH]c(=N)sc1=NO.Cl | CI | 0 |
N#Cc1ccccc1-c1nc2c3c(c(N)ccc3n1)C(=O)c1ccccc1-2 | CI | 0 |
Nc1ccc(-c2ncc3cc(-c4cccc(-c5cc6cnc(-c7ccc(N)cc7)nc6c6ccccc56)c4)c4ccccc4c3n2)cc1 | CI | 0 |
NC1=CN(CCCO)C2=NC(=Cc3ccco3)C(=O)N12 | CI | 0 |
NC1=CN(CCCO)C2=NC(=Cc3ccccc3)C(=O)N12 | CI | 0 |
NC1=CN(Cc2ccccc2)C2=NC(=Cc3ccco3)C(=O)N12 | CI | 0 |
O=C(NC(=Cc1ccccc1)C1Nc2ccccc2C(=O)O1)c1ccccc1 | CI | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)c2nn(C)c(=O)o2)cc1 | CI | 0 |
Cn1c(N)c(C=CC(=O)Oc2ccccc2)c(=O)n(C)c1=O | CI | 0 |
COc1nc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc(=O)n1C | CI | 0 |
Cn1c(Nc2ccccc2)c(C=Nc2ccccc2)c(=O)n(C)c1=O | CI | 0 |
Cn1c(=O)c2c(=O)cc(N)[nH]c2n(C)c1=O | CI | 0 |
O=c1oc2ccccc2c(O)c1C1c2ccccc2Oc2c1c(=O)oc1ccccc21 | CI | 0 |
O=c1oc2ccccc2c(O)c1C(c1cccs1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=c1oc2ccccc2c(O)c1C(c1cccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c1)c1c(O)c2ccccc2oc1=O | CM | 1 |
O=c1oc2ccccc2c(O)c1C1c2c(c3ccccc3oc2=O)Oc2c1c(=O)oc1ccccc21 | CI | 0 |
O=c1oc2ccccc2c(O)c1C(c1cnc2ccccc2c1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccco1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=c1oc2ccccc2c(O)c1C(c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc(-c2ccccc2)cc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc(OCc2ccccc2)cc1)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)Cc1ccccc1-2)c1c(O)c2ccccc2oc1=O | CI | 0 |
O=c1oc2ccccc2c(O)c1Cc1cccc(Cc2c(O)c3ccccc3oc2=O)c1 | CM | 1 |
O=c1oc2ccccc2c(O)c1Cc1ccccc1Cc1c(O)c2ccccc2oc1=O | CI | 0 |
CCCCCC1OC1(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1 | CI | 0 |
CCn1c(SCc2nnc(Nc3ccccc3)s2)nc2ccccc2c1=O | CI | 0 |
CCn1c(SCC(=O)NN=Cc2ccccc2)nc2ccccc2c1=O | CI | 0 |
Cc1ccc2c(c1)C(C(=O)NC1C(=O)N3C1SC(C)(C)C3C(=O)O)OCCC2.[NaH] | CI | 0 |
N#Cc1c(NC(=O)C(F)(F)F)sc2c3c(=O)c4ccccc4c(=O)c=3oc3ccccc3c12 | CI | 0 |
Cn1c(=O)c2c(n(C)c1=O)n1c(=O)c3ccccc3nc1n2C | CI | 0 |
Oc1c2cccc1Cc1cccc3c1OCCOCCOCCOCCOc1c(cccc1Cc1cccc(c1O)C3)C2 | CI | 0 |
COc1ccc2nc(NN=CC(C)=NNc3cc(C)c4cc(OC)ccc4n3)cc(C)c2c1 | CI | 0 |
O=c1onc2c3ccccc3ncn12 | CI | 0 |
Nc1ccccc1-c1noc(=O)[nH]1 | CI | 0 |
COC(=O)C1(NC(=O)c2ccccc2)CC1C=O | CI | 0 |
O=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)ccn1C1OC(CO)C(O)C1O | CI | 0 |
COc1ccc(C(OCC2OC(n3ccc(Oc4c(F)c(F)c(F)c(F)c4F)nc3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 | CI | 0 |
CC(=O)[O-].COc1ccc(-[n+]2nc(S(=O)(=O)O)c(C=Cc3ccc(N(C)C)cc3)cc2C#N)cc1 | CI | 0 |
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)Sc1c2ssc1=O | CI | 0 |
CCCCCCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(-c4cc(CCCCCCCCCCCC)c(-c5ccc(-c6ccc(-c7sccc7CCCCCCCCCCCC)s6)s5)s4)cc3CCCCCCCCCCCC)s2)s1 | CI | 0 |
Cl.O=C(CN1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O)N1CCN(CCO)CC1 | CI | 0 |
CN1N=C(c2ccccc2)C(C(c2ccccc2[N+](=O)[O-])C2C(=O)N(C)N=C2c2ccccc2)C1=O | CI | 0 |
CC1=C(C#N)C(=C(C#N)C#N)OC1(C)Cc1ccccc1 | CI | 0 |
CC1(C)OC(=C(C#N)C#N)C(C#N)=C1C=Cc1ccncc1 | CI | 0 |
COc1ccc(-c2nc(N3CCCC3)no2)cc1 | CI | 0 |
COC(=O)CCCC(=O)C1=NN(c2ccc(Cl)cc2)Cc2ccccc2N1 | CI | 0 |
CC(CCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCc4nc5ccccc5[nH]4)CCC32)C1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | CI | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C1OC(=O)NC21 | CI | 0 |
O=C1CC(c2ccsc2)n2cccc21 | CI | 0 |
CN(C)c1nc2oc(-c3ccccc3)c(-c3ccccc3)c2c2nnnn12 | CI | 0 |
Cc1oc2nc(N(C)C)n3nnnc3c2c1C | CI | 0 |
O=C1Nc2ccccc2C1=NNC(=O)C(O)(c1ccccc1)c1ccccc1 | CI | 0 |
CC(C(=O)O)C1Nc2ccccc2NC1=O | CI | 0 |
O=C1Nc2ccccc2NC1C1OC(c2ccccc2)=CC1=O | CI | 0 |
Clc1ccc(-c2cc3nc4ccccc4nc3o2)cc1 | CI | 0 |
CN1CC=C(OP(=O)(NCc2ccccc2)N(CCCl)CCCl)CC1.O=C(O)C(=O)O | CI | 0 |
CCN(CC)c1ccc2c(c1)Oc1ccc(N(C(C)=O)c3ccccc3)cc1C21OC(=O)c2ccccc21 | CI | 0 |
Cc1c2oc(=O)c(C#N)cc2c2ccccn12 | CM | 1 |
O=C(NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)C(F)(F)F | CI | 0 |
O=C(Cc1ccccc1)NCCCN(CCCCN(CCCNC(=O)Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | CI | 0 |
NC(=O)c1ccc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1 | CI | 0 |
O=C(c1ccccc1)c1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1 | CI | 0 |
O=C1C([N-]S(=O)(=O)c2ccccc2)=C([n+]2ccc(Cc3ccccc3)cc2)C(=O)c2ccccc21 | CI | 0 |
O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccccc1)c1ccccc1 | CI | 0 |
C[n+]1cn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c2ccccc21 | CI | 0 |
C[n+]1cn(C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c2ccccc21 | CI | 0 |
O=C1C(NS(=O)(=O)c2ccccc2)=C(n2cnc3ccccc32)C(=O)c2ccccc21 | CI | 0 |
O=C1C(NS(=O)(=O)c2ccccc2)=C(n2ccnc2)C(=O)c2ccccc21 | CI | 0 |
O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2ccccc2c1)c1ccccc1 | CI | 0 |
O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc2ccccc12)c1ccccc1 | CI | 0 |
O=C1C(NS(=O)(=O)c2ccccc2)=C(N(Cc2ccccc2)Cc2ccccc2)C(=O)c2ccccc21 | CI | 0 |
Cc1ccc(S(=O)(=O)NC2C(=O)c3ccccc3C(=O)C2n2cnc3ccccc32)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NC2C(=O)c3ccccc3C(=O)C2n2ccnc2)cc1 | CI | 0 |
Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCCC2)cc1 | CI | 0 |
Nc1nc(O)c2c(n1)NC(c1ccccc1)=CC2c1ccc(Cl)cc1 | CI | 0 |
CCCN1C(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O | CI | 0 |
O=C(Nn1cnn2c(=O)c3ccccc3nc2c1=O)c1ccccc1 | CI | 0 |
O=c1c2nc3ccccc3c(=O)n2ncn1-c1ccccc1Cl | CI | 0 |
CC1(C)C2CCC1(C)C(OC(=O)NNC(=O)OC1CC3CCC1(C)C3(C)C)C2 | CI | 0 |
CCOC(=O)c1cc2c(C(=O)c3ccc([N+](=O)[O-])cc3)c(C(C)=O)ccc2[nH]1 | CI | 0 |
CCOC(=O)c1cc2cc(C)cc(C(=O)c3ccc([N+](=O)[O-])cc3)c2[nH]1 | CI | 0 |
Brc1ccc(-c2[nH]c3ccccc3c2N=Nc2ccccc2)cc1 | CI | 0 |
CCOC(=O)c1cc2c(ccc3cc(C(=O)OCC)[nH]c32)[nH]1 | CI | 0 |
COc1ccc(C2=C(N)c3ncccc3C2=O)cc1 | CI | 0 |
Cc1nc2ccccc2c(=O)n1N=Cc1ccc(N(C)C)cc1 | CI | 0 |
CC1=CC(Nc2ccc(S(=O)(=O)c3ccc(NC4=NCCNC(C)=C4)cc3)cc2)=NCCN1 | CI | 0 |
CC(=O)Oc1ccccc1C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccccc3OC(C)=O)cc2)cc1 | CI | 0 |
O=S(=O)(c1ccc(NC(=S)Nc2ccccc2)cc1)c1ccc(NC(=S)Nc2ccccc2)cc1 | CI | 0 |
Oc1ccc(Cl)cc1C1=NC(N=Cc2ccccc2)=NC(c2ccccc2)C1 | CI | 0 |
Nc1nc(Cl)nc(NCc2ccccc2)n1 | CI | 0 |
Cn1c(=S)[nH]c(N)c(Cc2ccccc2)c1=O | CI | 0 |
Clc1cc(Cl)nc(Nc2ccc3c(c2)CCC3)n1 | CI | 0 |
Nc1nc(Cl)cc(Oc2ccc(Cl)cc2)n1 | CI | 0 |
N=C1NN(c2ccccc2)C2(c3ccncc3C(=O)O)C1C(=N)NN2c1ccccc1 | CI | 0 |
N#CC1C(=O)N(c2ccccc2)NC12OC(=O)c1ccncc12 | CI | 0 |
O=C(O)c1cnccc1-c1cc(=O)[nH]n1-c1ccccc1 | CI | 0 |
CC(=O)c1c2n(n(-c3ccccc3)c1=O)C(=O)c1nccnc1-2 | CI | 0 |
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