smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
N#CCCN(C1=NN(C(=O)CC(=O)Nc2ccccc2)C(c2ccccc2)C1)c1ccccc1Cl | 0 |
N#CCCN(C1=NN(C(=O)CC(=O)Nc2ccccc2Cl)C(c2ccccc2)C1)c1ccccc1Cl | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3ccccc3Cl)CC2c2ccccc2)cc1 | 0 |
Cc1cccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3ccccc3Cl)CC2c2ccccc2)c1 | 0 |
Cc1ccccc1NC(=O)CC(=O)N1N=C(N(CCC#N)c2ccccc2Cl)CC1c1ccccc1 | 0 |
C#CCOCn1cnc2c(O)ncnc21 | 0 |
C#CCOCn1cnc2c(S)ncnc21 | 0 |
C#CCOCn1cnc2c(Sc3c([N+](=O)[O-])ncn3C)ncnc21 | 0 |
C=C(C(=C)N1N=NC2C3CCC(C3)C21)N1N=NC2C3CCC(C3)C21 | 0 |
c1c2c(cc(-n3nnc4c3CCCCCC4)c1-n1nnc3c1CCCCCC3)CCCCCC2 | 0 |
Cc1cc(CC(=O)NCCO)n(CCO)c(=O)c1 | 0 |
NC1=c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2=NS(=O)(O)=N1 | 0 |
COc1ccc(-c2nc3c(nc2-c2ccc(OC)cc2)C(N)=NS(=O)(O)=N3)cc1 | 0 |
CSCC(COC(C)=O)(CSC)c1ccncc1 | 0 |
CCCCC=CCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O | 0 |
CCCCCCCCCCCCCCNCC(OCC)OCC | 0 |
CCOC(=O)c1[nH]c2c(cc(C(=O)C(F)(F)F)c3ccccc32)c1C(F)(F)F | 0 |
CCOC(=O)c1c(C(F)(F)F)c2cc(C(=O)C(F)(F)F)c3ccccc3c2n1C | 0 |
CCCCCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N | 0 |
CCCCCCCCCC=C(c1cc(Br)cc(C(=O)O)c1O)c1cc(Br)cc(C(=O)O)c1O.N | 0 |
CCCCCCCCCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N | 1 |
CCCCCCCCCCCCCCCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N | 1 |
CCCCCC=C(c1cc(Br)cc(C(=O)O)c1O)c1cc(Br)cc(C(=O)O)c1O.N | 1 |
Cl.Cn1cc(NC(=O)c2cc(NC(=O)CCCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)cn2C)cc1C(=O)NCCC(=N)N | 1 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr | 0 |
[N-]=[N+]=NC1CC(n2cc(Cc3ccccc3)c(=N)[nH]c2=O)OC1CO | 0 |
[N-]=[N+]=NC1CC(n2cc(Cc3ccccc3)c(=O)[nH]c2=O)OC1COC(=O)CCC(=O)O | 0 |
C=CC1C(=C)CCC2C1CCC1C(C)(C(=O)O)CCCC21C | 0 |
[ClH2+].c1nc2[nH]cnc2c(=[S+][Fe-2]([S+]=c2[nH]cnc3[nH]cnc23)([S+]=c2[nH]cnc3[nH]cnc23)[S+]=c2[nH]cnc3[nH]cnc23)[nH]1 | 0 |
[ClH2+].c1nc2[nH]cnc2c(=[S+][Co-2]([S+]=c2[nH]cnc3[nH]cnc23)([S+]=c2[nH]cnc3[nH]cnc23)[S+]=c2[nH]cnc3[nH]cnc23)[nH]1 | 0 |
[ClH+][Co-4]12([ClH+])([O+]=C3N=CNc4[n-][n+]1cc43)[O+]=C1N=CNc3[n-][n+]2cc31 | 0 |
O=S1(=O)[OH+][Cu+2]23([O+]=C4NC=Nc5[n-][n+]2cc54)([O+]=C2NC=Nc4[n-][n+]3cc42)[OH+]1 | 0 |
O=S1(=O)[OH+][Zn-4]23([O+]=C4NC=Nc5[n-][n+]2cc54)([O+]=C2NC=Nc4[n-][n+]3cc42)[OH+]1 | 0 |
O=S1(=O)[OH+][Cu-5]2(O)(O)([O+]=C3N=CNc4ncn2c43)[OH+]1 | 0 |
O=S1(=O)[OH+][Zn-4]2(O)(O)([O+]=C3N=CNc4ncn2c43)[OH+]1 | 0 |
C1=NC2=[S+][Pt-2]3([S+]=C4NC=NC5=C4[NH+]3C=N5)[NH+]3C=NC(=C23)N1 | 0 |
CCCCOP(=O)(OCCCC)N1CCCC1C(=O)O | 0 |
CC(C)=CCN1Cc2cccc3[nH]c(=S)n(c23)CC1C | 1 |
CC(=O)OCC12CC(OC(C)=O)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2 | 0 |
CNCc1cc(OC)ccc1-c1ccc(OC)c(OC)c1OC.Cl | 0 |
NC(c1ccccc1)P(=O)(OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1.O=C(O)C(F)(F)F | 0 |
CC1CC(O)C2(O)C13CC(OC(=O)C3O)C1(O)C(=O)OCC12C | 0 |
CC1C2(O)CC34CC(=O)OC3(CC(O)C4C)C1(C)CO2 | 0 |
c1ccc(C2=NOC3COc4ccccc4OCC23)cc1 | 0 |
Fc1ccc(C2=NOC3COC4C=CC=CC4OCC23)cc1 | 0 |
COc1ccc(C2=NOC3COC4C=CC=CC4OCC23)cc1 | 0 |
Clc1cccc(C2=NOC3COC4C=CC=CC4OCC23)c1 | 0 |
O=[N+]([O-])c1ccc(C2=NOC3COC4C=CC=CC4OCC23)cc1 | 0 |
Cc1c(N2CCN(C)CC2)nc2ccc(Cl)cc2c1-c1ccccc1 | 0 |
Cc1c(N2CCOCC2)nc2ccc(Cl)cc2c1-c1ccccc1 | 0 |
CCC(OCc1ccccc1)C(C)=CCC(C)CO | 0 |
COC(=O)C1(CCSc2ccccc2)CCCC1=O | 0 |
O=C1CCCC1(CCSc1ccccc1)C(CCCl)Sc1ccccc1 | 0 |
COC(=O)N1CCC(Sc2ccccc2)C2(CCSc3ccccc3)CCC=C12 | 0 |
CCC(OCc1ccccc1)C(C)=CCC(C)C=C(CC1(C)OC(=O)N2CCCC21)[Si](C)(C)C | 0 |
CCOC(=O)C#CCCOC1CCCCO1 | 0 |
CCOC(=O)C=C(CCOC1CCCCO1)[Si](C)(C)c1ccccc1 | 0 |
C[Si](C)(C(=CCOCc1ccccc1)CCOC1CCCCO1)c1ccccc1 | 0 |
COC(=O)N(C)C(C#N)CCc1ccccc1 | 0 |
N#CC(C=Cc1ccccc1)NCCc1ccccc1 | 0 |
COC(=O)N(CCc1ccccc1)C(C)(C)C#N | 0 |
C[Si](C)(C)C=CCCNC(C#N)c1ccccc1 | 0 |
CC1=C(C2CC(C)CC(OCOCc3ccccc3)O2)C(C)(C)CCC1 | 0 |
CC1(C)C(=O)N2CCSC21 | 0 |
CCC=CC(O[Si](C)(C)C(C)(C)C)C1CC2OC(=O)CCCC2O1 | 0 |
CCCCN1C(=O)C(NC(C)=O)C1COC(C)(C)C | 0 |
CC(=O)NC1C(=O)N(Cc2ccccc2)C1COC(C)(C)C | 0 |
COCCN1C(=O)C(NC(C)=O)C1COC(C)(C)C | 0 |
CC(=O)NC1C(=O)N(c2ccccc2)C1c1ccccc1 | 0 |
CCCCN1C(=O)C(O)(NC(C)=O)C1COC(C)(C)C | 0 |
CC(=O)NC1C(=O)N(C(COCc2ccccc2)c2ccccc2)C1COC(C)(C)C | 0 |
CC(C)(C)OCC1N(C(COCc2ccccc2)c2ccccc2)C(=O)C1(C)C | 0 |
C=CC1=CC2(O[Si](C(C)C)(C(C)C)C(C)C)CCC1C(COCc1ccccc1)C2C(=O)O | 0 |
O=C1CCCC12CCOC2=O | 0 |
COC(=O)N1CCC(Sc2ccccc2)C2(CCOC(=O)c3ccccc3)CCC(O)C12 | 0 |
CC(C)(C)C(=O)Nc1ccccc1C(=O)C12CCC3(CCOCc4ccccc4)C=CCN(C(=O)O1)C32 | 0 |
COC(=O)N1CC=CC2(CCOCc3ccccc3)CCC(O)(c3ccccc3NC(=O)C(C)(C)C)C(=O)C12 | 0 |
CN(C(=O)C1=CCCCCC1)c1ccccc1Br | 0 |
COC(=O)NCC1OCc2cc3c(cc2C12C=CCCC2)OCO3 | 0 |
COC(=O)NCC1OCc2cc3c(cc2C12CC=CCC2)OCO3 | 0 |
CN1C(=O)C2(C=CCCC2)c2ccccc21 | 0 |
COc1ccc(Br)c(CCC(CO)C2=CCC3(CC2)OCCO3)c1 | 0 |
COc1ccc2c(c1)CCC1CC3CC21C=CC3=O | 0 |
COC(=O)NCC(OC(=O)c1cc2c(cc1I)OCO2)C1=CCCCC1 | 0 |
COC(=O)C1CC=CCCC1=O | 0 |
CC(C)[Si]([Se]c1ccccc1)(C(C)C)C(C)C | 0 |
COC(=O)C(CCc1cc(OC)ccc1I)C1=CCC2(CC1)OCCO2 | 0 |
CC(C)(C)OC(=O)N1CCCCC(CCCC#Cc2ccccc2)C1=O | 0 |
O=C1NCCCCC1CCCC#Cc1ccccc1 | 0 |
CCOC1C(CCC=Cc2ccccc2)CCCCN1C(=O)OC(C)(C)C | 0 |
CC#CCCC1CCCCN(C(=O)OC(C)(C)C)C1OCC | 0 |
COC(=O)N1CCCCC(CCC#CC[Si](C)(C)C)C1=O | 1 |
CC#CCCC1CCCCNC1=O | 0 |
O=C1OC(c2ccccc2)=C2CCC3CCCCN1C23 | 0 |
O=S1C=C(C2=COCCC2)OC1 | 0 |
CC1=C2OCS(=O)C2C2C(=O)N(c3ccccc3)C(=O)C2C1 | 0 |
COC1CCC2=CCC3C(=O)N(c4ccccc4)C(=O)C3C21 | 0 |
C=C(Br)CN1CCC2(c3ccccc3)C(O)C([Se]c3ccccc3)CCC12 | 0 |
C=C(Br)CN1CCC2(c3ccccc3)C(=O)C([Se]c3ccccc3)CCC12 | 0 |
O=C1C2CC=C3CCS(=O)C3C2C(=O)N1c1ccccc1 | 0 |
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