smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C1CSCc2sccc21 | 0 |
CC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3(C=NO)n3c(=O)n(-c4ccccc4)c(=O)n3C2(C=NO)C1 | 0 |
CC(=O)OC1CCC2(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3(C#N)n3c(=O)n(-c4ccccc4)c(=O)n3C2(C#N)C1 | 0 |
COC(=O)C1=NOC2C(=O)N(c3ccccc3)C(=O)C12 | 0 |
O=NNc1nc(-c2cccnc2)nc2ccccc12.[NaH] | 0 |
COc1cc([N+](=O)[O-])c(OC)c2c(O)nc(O)nc12 | 0 |
Br.CCN(CC)CCN(C)CC(C)(C)C(=O)C=Cc1ccccc1 | 0 |
Cc1cc2c(cc1C)NS(=O)(=O)N2 | 0 |
C=C(C)C(=O)N1c2ccc(OC)cc2CC1C(=O)OCC | 0 |
CC(CSC(=O)c1ccccc1)C(=O)N1c2ccccc2CC1C(=O)O | 0 |
CC(CS)C(=O)N1c2ccccc2CC1C(=O)O | 0 |
COC(=O)CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | 0 |
COC(=O)CN1C(=O)c2cccc3cc(N)cc(c23)C1=O | 0 |
COC(=O)C1=C(O)c2cc(C)c(C)c(C#N)c2NC(=O)C1 | 0 |
NC(=O)c1cccc(OCC(O)CO)c1 | 0 |
O=C(C=CC(Cl)(Cl)Cl)Nc1ccc(Cl)cc1 | 0 |
C1SSCC2=C1CSSC2 | 0 |
CC1(C)C=Cc2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 | 0 |
Cc1c2c(c(C)c3c1C(=O)c1cc4c(cc1C3=O)OCO4)OCO2 | 0 |
COC(=O)c1c2c(cc3nc4ccccc4nc13)OCO2 | 0 |
COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1 | 0 |
O=C(c1ccccc1)N1OCCCc2ccccc21 | 0 |
CN1C(=O)N(C)P(=O)(c2ccccc2)P1c1ccccc1 | 0 |
Cc1cc2[nH]c3c(C#N)c(O)c(C)c(=O)n3c2cc1C | 0 |
c1ccc2c(c1)[nH]c1c3ccccc3sc21 | 0 |
CN=C1OC2(c3ccccc3)C3=C(OC(=NC)N2C)C(=O)OC3(c2ccccc2)N1C | 0 |
Cl.c1cnc2c(c1)-n1cccc1C1(CCCCC1)NN2 | 0 |
CC(=O)OC1CC2C(=S)Nc3cc4c(cc3C(=O)N2C1)OCO4 | 0 |
CSC1=Nc2cc3c(cc2C(=O)N2CC(OC(C)=O)CC12)OCO3 | 0 |
C=CCC12CC(COc3ccccc3C(N)=O)OC1=Nc1ccccc1NC2=O | 0 |
C=CCC12CC(C)OC1=Nc1ccccc1NC2=O | 0 |
CCN(CC)CCC12CC(C)OC1=Nc1ccccc1NC2=O | 0 |
O=S1(=O)CCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=CN21 | 0 |
NNC(=O)C1C(C(=O)NN)C2C3C=CC(C4C(=O)NC(=O)C34)C12 | 0 |
N#Cc1cnn2cc[nH]c12 | 0 |
N#Cc1nn(C(N)=O)c(N)c1C#N | 0 |
N#Cc1nn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c2ncnc(O)c12 | 0 |
COCCNc1cncc(C(N)=O)c1 | 0 |
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C | 0 |
O=NNc1nc(-c2ccccn2)nc2ccccc12.[NaH] | 0 |
Cl.O=C1c2ccccc2C(=O)N1CCc1ncc(-c2ccccc2)[nH]1 | 0 |
COc1nc(O)cc(NC2OC(CO)C(O)C(O)C2O)n1 | 0 |
COc1nc(NC2OCC(O)C(O)C2O)cc(=O)n1C | 0 |
COc1nc(NC2OC(CO)C(O)C(O)C2O)cc(=O)n1C | 0 |
CSc1nc(O)cc(NC2OCC(O)C(O)C2O)n1 | 0 |
CSc1nc(O)cc(NC2OC(CO)C(O)C(O)C2O)n1 | 0 |
CSc1nc(NC2OCC(O)C(O)C2O)cc(=O)n1C | 0 |
CSc1nc(NC2OC(CO)C(O)C(O)C2O)cc(=O)n1C | 0 |
Cl.Nc1ccc2cc3ccc(N)cc3nc2c1 | 0 |
CCC(C)(C)c1ccc(OCCCCNC(=O)c2ccc3ccccc3c2O)c(C(C)(C)CC)c1 | 0 |
CCCC(=O)Nc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1OC | 0 |
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1N | 0 |
COc1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)F | 0 |
COc1ccc(S(=O)(=O)O)cc1N=NC(=NNc1cc(S(=O)(=O)O)ccc1OC)C(=O)Nc1ccccc1.[NaH] | 0 |
Oc1ccccc1C=NCCSSCCN=Cc1ccccc1O | 0 |
CCOC(=O)c1cc(C(=O)OCC)c2cccc3cccc1-n-3-2 | 0 |
C#CC(C)(C)Oc1ccc2c(=O)c(-c3ccc(OC)cc3)coc2c1 | 0 |
C#CC(C)(C)Oc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1 | 0 |
C#CC(C)(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1 | 0 |
COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C)oc2c1 | 0 |
COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1 | 0 |
COc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2c1 | 0 |
COc1cc(C)c(O)c(CC=C(C)CC2=CC3(C)CCCC3(C)C3(C=CC(C)(C)O3)O2)c1 | 0 |
CC1COC(c2cn[nH]c2C(N)=O)C1O | 0 |
C=C1C(OC(C)=O)CC2CC3(C)C(OC(C)=O)CC(C)(C)C3C12O | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(CO)cc3nc2-1 | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4 | 0 |
CC1(C)S(=O)(=O)OCCOS1(=O)=O | 0 |
Cc1ccc(S(=O)(=O)O)cc1.c1ccc(NNC2=NCCN2)cc1 | 0 |
[O-][N+]1=Cc2ccc(O)c(O)c2[OH+][Cu-3]12[OH+]c1c(ccc(O)c1O)C=[N+]2[O-] | 0 |
N#Cc1c(-c2ccccc2)cn2c1[nH]c(=O)c1ccccc12 | 0 |
COc1ccc(-c2cn3c([nH]c(=O)c4cc(Br)ccc43)c2C#N)cc1 | 0 |
Cc1sc2c(c1C)c(=O)[nH]c1c(C#N)c(-c3ccc(Cl)cc3)cn12 | 0 |
O=S(=O)(c1ccccn1)c1nc2ccccc2s1 | 0 |
O=c1c2ccccc2sc2cccc(NCCCN3CCN(CCCNc4cccc5sc6ccccc6c(=O)c45)CC3)c12 | 0 |
Cc1ccc(NCCCN2CCN(CCCNc3ccc(C)c4sc5ccccc5c(=O)c34)CC2)c2c(=O)c3ccccc3sc12 | 0 |
C=C1CC(C)(Cn2cnc3c(N)ncnc32)OC1=O | 0 |
C=C1CC(C)(Cn2c(=N)[nH]c3[nH]cnc3c2=O)OC1=O | 0 |
CCNCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | 0 |
CCCNCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | 0 |
CCCCNCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | 0 |
COc1c2c3c(ccnc3c3ccccc13)C(=O)N2C | 0 |
O=P1(c2ccccc2)C=C(c2ccccc2)NC(c2ccccc2)=C1 | 0 |
CCN(CC)P1(=O)C=C(C)C2C1C1C=C(C)C2P1(=O)N(CC)CC | 0 |
CN1NC(=O)SC(=O)c2ccccc2C1=O | 0 |
COc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1N | 0 |
COc1ccc(S(=O)(=O)O)cc1NS(=O)(=O)c1ccc(C)cc1.[NaH] | 0 |
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1NS(=O)(=O)c1ccc(C)cc1.[NaH] | 0 |
CC1=NC(C)(COC(=O)C2(C)NC(C)(CO)CO2)COC1=O | 0 |
COc1ccc(S(=O)(=O)O)cc1-n1nc(C(=O)Nc2ccccc2)n[n+]1-c1cc(S(=O)(O)=[OH+])ccc1OC.[NaH] | 0 |
N#Cc1cnn2ccn(C3OC(COC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)c12 | 0 |
CN(C)CCN(C)CCC(=O)C=Cc1ccccc1.Cl | 0 |
COc1ccc(N=C2SCC(=O)N2NC(=O)CN2C(=O)c3ccccc3C2=O)cc1 | 0 |
Cc1cc2c(=O)c3ccccc3oc2c(C(=O)O)c1C | 0 |
Cc1cc2c(=O)cc(-c3ccccc3Cl)oc2c(C(=O)O)c1C | 0 |
CC12OC(=O)C(C(N)=O)=C1C=C(c1ccccc1)CC2c1ccccc1 | 0 |
CC1=C(C#N)C(=O)OC1(C)C(CC(=O)c1ccccc1)c1ccccc1 | 0 |
CC1=CC2=C(C#N)C(=O)OC2(C)C(c2ccccc2)C1 | 0 |
CC1=CC2=C(C(N)=O)C(=O)OC2(C)C(c2ccccc2)C1 | 0 |
CC1=C(C#N)C(=N)OC1(C)C1CC(=O)C=CC1=O | 0 |
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