smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CNCC(=O)NC(CO)C(=O)NC1C(C(N)=O)OC(n2ccc(=N)[nH]c2=O)C(O)C1O | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN(C)C56CC7CC(CC(C7)C5)C6)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
CCCCCCCCN(N=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4)C12CC3CC(CC(C3)C1)C2 | CI | 0 |
COc1ccc(Nc2cc(N)nc(N)n2)c(S)n1 | CI | 0 |
Nc1cc(Nc2ccc(Cl)nc2S)nc(N)n1 | CI | 0 |
COc1ccc2c(n1)Sc1c(Cl)nc(N)nc1N2 | CI | 0 |
Nc1ncnc2c1Sc1nc(Cl)ccc1N2 | CI | 0 |
O=S(=O)(Cc1ccccc1)C(I)c1ccccc1 | CI | 0 |
NC(=O)C(=O)C(c1ccccc1)S(=O)(=O)Cc1ccccc1 | CI | 0 |
Clc1ccc(-c2cc[s+]s2)cc1.O=S(=O)(O)O | CI | 0 |
CSc1cc(-c2ccc(Cl)cc2)s[s+]1 | CM | 1 |
CC1(C)C2CCC(CNC(=N)CSS(=O)(=O)O)C1C2 | CI | 0 |
CC(CC1C2CCCC1C2)=NNC(N)=O | CI | 0 |
Cn1c2ccccc2[n+]2c(N)scc12 | CI | 0 |
Nc1scc2[nH]c3ccccc3[n+]12 | CI | 0 |
N=C(CSSCC(=N)NCCCCCSC12CC3CC(CC(C3)C1)C2)NCCCCCSC12CC3CC(CC(C3)C1)C2.O=S(=O)(O)O | CI | 0 |
CC12CC3CC(C)(C1)CC(SCCCCCNC(=N)CSSCC(=N)NCCCCCSC14CC5CC(C)(CC(C)(C5)C1)C4)(C3)C2.O=S(=O)(O)O | CI | 0 |
CCOC(=O)C1(Cc2ccccc2)SCCCS1 | CI | 0 |
O=C(O)C1(C(O)c2ccccc2)SCCCS1 | CI | 0 |
O=C1COc2ccc(F)cc2N1 | CI | 0 |
CC(=O)NC(ON1C(=O)COc2ccccc21)C(Cl)(Cl)Cl | CI | 0 |
Cc1cc(C)[s+]s1 | CI | 0 |
CSc1s[s+]c(SC)c1[O-] | CI | 0 |
Cc1cc(-c2ccccc2)[s+]s1 | CI | 0 |
O=C(O)CSc1cc(-c2ccc(Cl)cc2)[s+]s1 | CI | 0 |
COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 | CI | 0 |
COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1 | CI | 0 |
CC1CCCC(C)[N+]1=C(Nc1cccc(Cl)c1)c1ccccc1 | CI | 0 |
Clc1cccc(NC(c2ccccc2)=[N+]2CCCCC2)c1 | CI | 0 |
Clc1nn2nnnc2c2ccccc12 | CI | 0 |
CCOC(=O)C(=[N+]=[N-])C(=O)Nc1nn2nnnc2c2ccccc12 | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN(C)c5nc6c(N)ncnc6n5C5OC(CO)C(O)C5O)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNc5nc6c(N)ncnc6n5C5OC(CO)C(O)C5O)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
CC12CCCCC1CC(=O)C(=CO)C2 | CI | 0 |
C=CC12CCCCC1CC(=C(O)OC)C(=O)C2 | CI | 0 |
CC(=O)OCC1OC(OC2=C(c3ccccc3)C(=O)C(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)=C(c3ccccc3)C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COC(=O)C1OC(OC2=C(c3ccc(OC)cc3)C(=O)C(OC3OC(C(=O)OC)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)=C(c3ccc(OC)cc3)C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(C(C)(O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2)cc1 | CI | 0 |
O=S(=O)(c1ccccc1)n1c(C(O)c2ccccc2)cc2ccccc21 | CI | 0 |
O=C(NC(=S)Nc1ccccn1)c1ccccc1 | CI | 0 |
Cc1cccc(NC(=S)NC(=O)c2ccccc2)n1 | CI | 0 |
CC1=NCC(C)NC(C)(C)CC(C)=NCCNC(C)(C)C1.F[B-](F)(F)F | CI | 0 |
CC1=NC(C)CNC(C)(C)CC(C)=NC(C)CNC(C)(C)C1.[O-][Cl+3]([O-])([O-])O | CI | 0 |
CN(C)CC1C(OC(=O)C(O)(c2ccccc2)C2CCCC2)C2CCN1CC2 | CI | 0 |
O=C(OC1CN2CCC1CC2)C(c1ccccc1)C1(O)CCCC1 | CI | 0 |
O=C(O[Bi](c1ccccc1)c1ccccc1)C(F)(F)F | CI | 0 |
CCC(=O)O[Bi](c1ccccc1)c1ccccc1 | CI | 0 |
FC1(F)SC2C3CCC(C3)C2C1(F)F | CI | 0 |
COC(=O)C1CC2CC1C1C2SC(F)(F)C1(F)F | CI | 0 |
NC(=S)NN=C1COC(C(F)(F)F)(C(F)(F)F)C1 | CI | 0 |
ON=C1COC(C(F)(F)F)(C(F)(F)F)C1 | CI | 0 |
Clc1ccc2sc3c(c2c1)CCNC3 | CI | 0 |
O=C(O)N1CCc2c(sc3ccccc23)C1 | CI | 0 |
CCOC(=O)CCCN(C(=O)c1ccccc1)c1scc(-c2ccccc2)c1C(=O)OCC | CI | 0 |
CCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)csc1NC(=O)c1ccccc1 | CI | 0 |
O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 | CI | 0 |
CC(=O)n1c(=O)n(C2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc21 | CI | 0 |
CN(C)CC1C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C2CCN1CC2 | CI | 0 |
CC1C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C2CCN1CC2.Cl | CI | 0 |
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O | CI | 0 |
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 | CI | 0 |
CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21 | CI | 0 |
Cc1ccc2c(c1)Nc1ccccc1C(=O)N2 | CI | 0 |
CN(C)C=C1C(=O)c2ccccc2C1=O | CI | 0 |
CCCCCCCCCCCCCCCCCCNC(=S)NC=C1C(=O)c2ccccc2C1=O | CI | 0 |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 | CI | 0 |
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1.NCCCCN | CI | 0 |
CN(C)c1nn2c(-c3ccccc3)nnc2o1 | CI | 0 |
CCCc1nn2c(-c3ccccc3)nnc2o1 | CI | 0 |
CN(C)c1nn2c(-c3ccccc3)nnc2s1 | CI | 0 |
CCCCCCc1nn2c(-c3ccc(C)cc3)nnc2s1 | CI | 0 |
CCSC(=O)N1c2ccc(OC)cc2C=CC1C#N | CI | 0 |
CC1C(O)=C(O)c2ccccc2N1O | CI | 0 |
COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24 | CI | 0 |
CCC(C)C(=O)OC1C(=O)OC2CC3C(C)=CC(=O)C(O)C3(C)C3C(O)C(O)C4(C)OCC23C14 | CI | 0 |
OCc1ccc[n+](CCc2c[nH]c3ccccc23)c1 | CI | 0 |
COc1cc(C(C)O)c[n+](CCc2c[nH]c3ccccc23)c1.[Br-] | CI | 0 |
S=C(Nc1ccccc1)Nc1ccccc1S | CI | 0 |
CC(C)c1cccc(C(C)C)c1NC(=S)Nc1ccccc1 | CI | 0 |
COc1cccc(C=Cc2cnc3ccccc3n2)c1OC | CI | 0 |
COc1ccc(C=Cc2cnc3ccccc3n2)cc1OC | CI | 0 |
Nn1nc2ccccc2n1 | CI | 0 |
COC(=O)C=C(C)n1nc2ccccc2n1 | CI | 0 |
c1ccc(-c2nn3c(-c4ccccc4)nnc3o2)cc1 | CI | 0 |
Cc1ccc(-c2nn3c(-c4ccccc4)nnc3o2)cc1 | CI | 0 |
CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C | CI | 0 |
CSc1c(C#N)c(O)nc2[nH]nc(C)c12 | CI | 0 |
CCOc1cc(C2=NN3C(=S)NNC3=NN2)ccc1O | CM | 1 |
COc1ccc(C2=NN3C(=S)NNC3=NN2)cc1OC | CI | 0 |
NC(C(=O)O)C1CC(Cl)=NO1 | CI | 0 |
C=CCCCC(C)(C(=O)OC(C)(C)C)C1=NOC(C)(C)C1 | CI | 0 |
O=C1C(=C(C(F)(F)Cl)C(F)(F)Cl)C2CCC1C2 | CI | 0 |
CC(=O)OC1CC2C(=C[N+](=O)[O-])C(=O)C1(C)C2(C)C | CI | 0 |
COC(=O)C(CSCc1ccccc1)NC(=O)CNC(=O)c1ccccc1 | CI | 0 |
O=C(CNC(=O)c1ccccc1)NC(CSCc1ccccc1)C(=O)O | CI | 0 |
NC1CS(=O)(=O)CC1O | CI | 0 |
CCOC(=O)NC1CS(=O)(=O)CC1Cl | CI | 0 |
N#CCCC1C(=O)CCCC1=O | CI | 0 |
CC1(CC(=O)O)C(=O)CCCC1=O | CI | 0 |
CCOC(=O)C(=O)CC1=CC=CC2=NC(=O)CCN12 | CI | 0 |
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