smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
NC(C(=O)O)C1=CCCC1 | CI | 0 |
COC(=O)C1C=CC(NC(C)=O)C1 | CI | 0 |
CN(C)C(CN)CC1=C(CC(CN)N(C)C)CCC1 | CI | 0 |
CN(C)CC(CC1=C(CC(CN(C)C)N(C)C)CCC1)N(C)C | CI | 0 |
CCOC(=O)C1=CC(C(C)CC(=O)CC(=O)O)CC1 | CM | 1 |
C=CC1=CC(C)CC1(O)C(=O)OC | CI | 0 |
COC(=O)C1(O)CC(C)C=C1C=O | CI | 0 |
CC1C(C#N)(C#N)C(C#N)=C(N)C1(C)[N+](=O)[O-] | CI | 0 |
CC1C(C#N)(C#N)C(C#N)=C(N)C1(Cl)[N+](=O)[O-] | CI | 0 |
CC(=O)C1(C)CC(C#N)(C#N)C(C#N)=C1N | CI | 0 |
CCCC1C(C#N)(C#N)C(C#N)=C(N)C1(C)C(C)=O | CI | 0 |
CC1CC(N)=C(C#N)C1(C#N)C#N | CI | 0 |
CC1=C(C#N)C(C#N)(C#N)C(NN(C)C)C1.Cl | CI | 0 |
CC1CC(NN(C)C)=C(C#N)C1(C#N)C#N | CI | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1 | CI | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1 | CI | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NO)CC3OC1CC(N)C(O)C(C)O1 | CI | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)O)CC3OC1CC(N)C(O)C(C)O1 | CI | 0 |
CC1OC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)CC(N)C1O | CI | 0 |
CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1ccccc1C3=O | CI | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N(C)C)C(O)C(C)O1 | CI | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N(C)C)C(O)C(C)O1 | CI | 0 |
CCN(CC)C1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O | CI | 0 |
COCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O | CI | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(O)C(O)C(C)O1 | CI | 0 |
CCCCCCCCCCNC1CC(OC2CC(O)(C(O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O | CI | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(OC)C(C)O1 | CI | 0 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N=[N+]=[N-])C(OC)C(C)O1 | CI | 0 |
COCC(C#N)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O | CI | 0 |
N=C(N)SCc1c2ccccc2c(CSC(=N)N)c2ccccc12 | CI | 0 |
Cc1c2ccccc2c(CSC(=N)N)c2ccccc12 | CI | 0 |
Cc1c2ccccc2c(CSCC(N)C(=O)O)c2ccccc12 | CI | 0 |
Cc1c2ccccc2c(CSCCC(N)C(=O)O)c2ccccc12 | CI | 0 |
O=S(=O)(CC#CCO)c1c2ccccc2cc2ccccc12 | CI | 0 |
Cl.NCCCN(CCCN)CCCNCc1c2ccccc2c(CNCCCN(CCCN)CCCN)c2ccccc12 | CM | 1 |
Cl.NCCNCc1c2ccccc2c(CNCCN)c2ccccc12 | CI | 0 |
Cl.NCCCNCc1c2ccccc2c(CNCCCN)c2ccccc12 | CI | 0 |
Cl.NCCNCCNCc1c2ccccc2c(CNCCNCCN)c2ccccc12 | CM | 1 |
Cl.NCCCNCCCCNCCCNCc1c2ccccc2c(CNCCCNCCCCNCCCN)c2ccccc12 | CI | 0 |
CC(=O)OCc1cc(OC(C)=O)c2cc3c(OC(C)=O)cccc3c(OC(C)=O)c2c1 | CI | 0 |
CC(=O)OC(OC(C)=O)c1c2ccccc2cc2ccccc12 | CI | 0 |
CCOC(=O)C(Cc1c2ccccc2cc2ccccc12)(NC(C)=O)C(=O)OCC | CI | 0 |
Cl.NC(Cc1c2ccccc2cc2ccccc12)C(=O)O | CI | 0 |
CCN(CC)N=Cc1c2ccccc2cc2ccccc12 | CI | 0 |
Cc1c2ccccc2n[c-](CCl)[n+]1=O | CI | 0 |
CSC[c-]1nc2ccccc2c(C)[n+]1=O | CI | 0 |
Cc1c2ccccc2n[c-](C)[n+]1=O | CI | 0 |
CCCCSC[c-]1nc2ccccc2c(C)[n+]1=O | CM | 1 |
Cc1c2ccccc2n[c-](CSCCC(C)C)[n+]1=O | CA | 1 |
CCCCCCCSC[c-]1nc2ccccc2c(C)[n+]1=O | CM | 1 |
Cc1c2ccccc2n[c-](CSC#N)[n+]1=O | CI | 0 |
Cc1c2ccccc2n[c-](CSCCO)[n+]1=O | CI | 0 |
Cc1c2ccccc2n[c-](CSOCCO)[n+]1=O | CI | 0 |
Cc1c2ccccc2n[c-](CS(=O)(=O)CCO)[n+]1=O | CI | 0 |
Cc1c2ccccc2n[c-](CS(C)=O)[n+]1=O | CI | 0 |
Cc1c2ccccc2n[c-](CS(C)(=O)=O)[n+]1=O | CI | 0 |
Cc1c2cc(Br)ccc2n[c-](CCl)[n+]1=O | CI | 0 |
Cc1c2ccccc2n[c-](CSCC(O)CO)[n+]1=O | CI | 0 |
C[c-]1nc2ccccc2c(C(=O)NO)[n+]1=O | CI | 0 |
CCCCCCCCCCCCOC(=N)N1CCOCC1 | CI | 0 |
N#CCC(C#N)N1CCOCC1 | CI | 0 |
CCCCCCCCCCCCC(=O)N1CCOCC1 | CI | 0 |
C=CCCCCCCCCC(=O)NCCN1CCOCC1 | CI | 0 |
C=C(Br)CNC(=O)NCCN1CCOCC1 | CI | 0 |
CC1CN(CCO)CC(C)O1 | CI | 0 |
CCOC(=O)C(=O)NCCCN1CCOCC1 | CI | 0 |
N#CC(C#N)=CN1CCOCC1 | CI | 0 |
O=C(CN1CCOCC1)CC(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
O=[N+]([O-])C(Cl)=C(C(Cl)=C(Cl)Cl)N1CCOCC1 | CI | 0 |
CN(C)C=NCCN1CCOCC1 | CI | 0 |
CC(NC(=O)C(N)CC(=O)O)NC(=O)N1CCOCC1 | CI | 0 |
CCCC(=O)NC(C(=O)OCC)(N1CCOCC1)C(F)(F)F | CI | 0 |
O=P(O)(O)C(NCC(O)CN1CCOCC1)P(=O)(O)O | CI | 0 |
CC(O)(P(=O)(O)O)P(=O)(O)OCC(O)CN1CCOCC1 | CI | 0 |
CC1CC(=O)Nc2ccccc2N1 | CI | 0 |
Cc1cc2c(cc1C)NC(C)CC(=O)N2 | CI | 0 |
Cc1cc2c(cc1C)NC(=O)C(C)CN2 | CI | 0 |
CC(=O)c1ccc2c(c1)NC(=O)CC(C)N2 | CI | 0 |
CC1CC(=O)Nc2cc(C(F)(F)F)ccc2N1 | CI | 0 |
C=CCNC(=S)N1c2ccccc2NC(=O)CC1C | CI | 0 |
C=CCNC(=S)N1CC(C)C(=O)Nc2ccccc21 | CI | 0 |
C=CCNC(=S)N1CC(C)C(=O)Nc2cc(Cl)ccc21 | CI | 0 |
CC(C)=CCN1c2ccccc2NC(=O)CC1C | CM | 1 |
CC(C)=CCN1CC(C)C(=O)Nc2ccccc21 | CM | 1 |
CC(C)=CCN1CC(C)C(=O)Nc2cc(Cl)ccc21 | CI | 0 |
CC(C)=CCN1c2ccc(Cl)cc2NC(=O)CC1C | CI | 0 |
C=CCNC(=O)N1CC(C)C(=O)Nc2ccccc21 | CI | 0 |
CC1CC(=O)Nc2ccc(N=NN(C)C)cc2N1C=O | CI | 0 |
CC(=O)N1c2cc(N=NN(C)C)ccc2NC(=O)CC1C | CI | 0 |
C=CN1CCCC1=O.II | CI | 0 |
CCOC(=O)C1(C(=O)OCC)NC(=O)CC1CC | CI | 0 |
O=C1CCCN1CO | CI | 0 |
C=CN1CCCC1=O | CI | 0 |
COC1CCC(=O)N1CCC=C(Br)[Si](C)(C)C | CI | 0 |
C[Si](C)(C)C=CCN1C(=O)CCC1O | CI | 0 |
CC=C(CCCCN1C(=O)CCC1O)[Si](C)(C)C | CI | 0 |
C[Si](C)(C)C(Br)=CCCN1C(=O)CCC1O | CI | 0 |
CC(CC(=O)N1C(=O)C(C)(C)C(O)C1CC(C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | CI | 0 |
C=CCC1CCN(C=C)C1=O | CI | 0 |
CC(C)(C)OC(=O)N1CCCC1=O | CI | 0 |
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