smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)OCC1OC(n2c(=O)[nH]c(=O)c3[nH]nnc32)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CSc1nc(O)c2nccnc2n1 | 0 |
CSc1nc(O)c2nc(C)c(C)nc2n1 | 0 |
CCOC(=O)C(=O)C=C(C)Nc1c(O)nc(SC)nc1NC1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CSc1nc(O)c2nc(C)c(O)nc2n1 | 0 |
CSc1nc(O)c2nc(C)c(=O)n(C3OCC(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c2n1 | 0 |
N=c1[nH]c2c(O)nc(N)nc2n1Cc1ccccc1 | 0 |
O=C1Oc2cc3c(c4cccc1c24)OCN(c1ccccc1)C3 | 0 |
O=C1Oc2cc3c(c4cccc1c24)OCN(c1ccc(Cl)cc1)C3 | 0 |
C=CCN1COc2c(cc3c4c(cccc24)C(=O)O3)C1 | 0 |
Cc1c(C=NN(C)C)oc2c1cc(O)c1ncccc12 | 0 |
CC(=CCCC=C(C)CCC=C(C)CCC1SC1(C)C)CCC=C(C)CCC1OC1(C)C | 0 |
CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC1SC1(C)C | 0 |
COC(=O)C=C(C)CCC1SC1(C)C | 0 |
CC(CCC1SC1(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3 | 0 |
CCOC(=O)N1C=NC23C(c4ccccc4)C(c4ccccc4)C12C(=O)N(C)C(=O)N3C | 0 |
C1CCC(N=C2N(C3CCCCC3)C(=NC3CCCCC3)N2C2CCCCC2)CC1 | 0 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c5c4)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)n(C)c1.[Na+] | 1 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)ccc45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc23)n(C)c1.[NaH] | 1 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc5c(S(=O)(=O)O)cccc5c4S(=O)(=O)O)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)n(C)c1.[Na+] | 1 |
Cn1cc(N)cc1C(=O)Nc1cc(C(=O)Nc2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)n(C)c1.[KH] | 1 |
COc1ccc(N=Cc2cc(OC)c(OC)c(OC)c2)cc1 | 0 |
CCOc1ccc(N=Cc2cc(OC)c(OC)c(OC)c2)cc1 | 0 |
CCc1ccc(N=Cc2cc(OC)c(OC)c(OC)c2)cc1 | 0 |
CC(CCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1)C1CCC2C3CCC4CC(F)(F)CCC4(C)C3CCC12C.N | 1 |
Cc1cn(C2CC(n3cncn3)C(C(C)O)O2)c(=O)[nH]c1=O | 0 |
CC(O)C1OC(n2ccc(=O)[nH]c2=O)CC1n1cncn1 | 0 |
Cc1cn(C2CC(CCCO)C(CO)O2)c(=O)[nH]c1=O | 0 |
O=C(C=NO)Nc1cccc(Cl)c1I | 0 |
O=C(C=NO)Nc1ccc(Cl)c(I)c1 | 0 |
O=C1Nc2c(ccc(Cl)c2I)C1=O | 0 |
O=C1Nc2ccc(Cl)c(I)c2C1=O | 0 |
Clc1ccc2c(Cl)ncnc2c1I | 0 |
O=C1N=CN=C2C=CC(Cl)=C(I)C12 | 0 |
CCOc1ncnc2ccc(Cl)c(I)c12 | 0 |
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3O | 0 |
CCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O | 0 |
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CCC3OC(=O)CCl | 0 |
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3O)C1=O | 0 |
CCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O | 0 |
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3OC(=O)CCl)C1=O | 0 |
COCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O | 0 |
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3OC(=O)c2ccccc2)C1=O | 0 |
CC(=O)OC1CCCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O | 0 |
CC(C)=C[Sb](Br)(C=C(C)C)(C=C(C)C)C=C(C)C | 0 |
CC(C)=C[Sb](Br)(C=C(C)C)(C=C(C)C)c1ccccc1 | 0 |
COc1ccc([Sb](Br)(C=C(C)C)(C=C(C)C)C=C(C)C)cc1 | 0 |
FC(F)(F)P1C2C=CC(CC2)C1(F)F | 0 |
CN(C)C(F)=PC(F)(F)F | 0 |
CC1CCC(=O)NCCCCC(=O)N1 | 0 |
CCOC(=O)C1=C(O)C(=O)c2ccccc2C1=O | 0 |
CCOC(=O)C1=C(O)C(=O)c2cc(OC)ccc2C1=O | 0 |
CCOC(=O)C1=C(O)C(=O)c2cc(C)ccc2C1=O | 0 |
CCOC(=O)C1=C(O)C(=O)c2c(OC)ccc(OC)c2C1=O | 0 |
CCOC(=O)C1=C(O)C(=O)c2ccsc2C1=O | 0 |
CCOC(=O)C1=C(O)C(=O)c2ccoc2C1=O | 0 |
N=C1NC2=c3ccccc3=C(c3cnccn3)C2(c2cnccn2)c2ccccc21 | 0 |
c1ccc(-c2[nH]c(-c3ccccc3)c(-c3cnccn3)c2-c2cnccn2)cc1 | 0 |
Nc1c2ccccc2nc2nccnc12 | 0 |
N#Cc1cccc2c1Nc1ccccc1S2 | 0 |
CC(=O)C1=C(C)NC2C=CC=CN12 | 0 |
N=C1Nc2ccccc2Sc2ccccc21 | 0 |
NC(=O)c1cccc(NC=O)c1 | 0 |
NC(=O)c1ccc(NC=O)cc1 | 0 |
O=CNc1cccc2c(O)nnc(O)c12 | 0 |
CC(=NOCCC(=O)O)C1CC1 | 0 |
O=C(O)Cc1ccc2c(c1O)C(=O)c1c(ccc(CC(=O)O)c1O)C2=O | 0 |
N#Cc1c(-c2ccc(NCc3nc4ccccc4[nH]3)cc2)cc(-c2ccco2)nc1O | 0 |
N#Cc1c(-c2ccco2)cc(-c2ccc(NCc3nc4ccccc4[nH]3)cc2)nc1N | 0 |
O=[N+]([O-])c1ccc(C2CC(c3ccc(NCc4nc5ccccc5[nH]4)cc3)=NO2)cc1 | 0 |
O=[N+]([O-])c1ccc(N2N=C(c3ccc(NCc4nc5ccccc5[nH]4)cc3)CC2c2ccco2)cc1 | 0 |
O=C1CSC(c2ccccc2)C1C(=O)c1ccc(NCc2nc3ccccc3[nH]2)cc1 | 0 |
c1ccc2[nH]c(CNc3ccc(C4C[Se]N=N4)cc3)nc2c1 | 0 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC1C(O)OC(CO)C(O)C1O | 0 |
Cc1nc2cc(Nc3ccccc3C(=O)O)ccc2s1 | 0 |
NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1NC(=S)NC(=O)c1ccccc1 | 0 |
Cc1cn2c(=O)c3ccccc3nc2s1 | 0 |
O=S1(=O)c2ccccc2N(O)C2=NCCN21 | 0 |
O=P1(OCC(F)(F)C(F)F)Oc2ccccc2O1 | 0 |
O=C1SC(c2ccccc2)(c2ccccc2)c2ccccc21 | 0 |
O=C(c1ccc(Cl)cc1)c1cnc(Nc2ccccc2Cl)s1 | 0 |
CC1CCC2C(C3OC(=O)CC4CCC(C)C43)C(=O)OC(C3=CCCC3)C12 | 0 |
CCOC(=O)C(C#N)=CC=C1C=CNC2=NCCN12 | 0 |
Cc1nc(N2N=C(c3ccc(Cl)cc3)CCC2=O)sc1[N+](=O)[O-] | 0 |
CC1(C)OC(CCC=CCO)C(CCC=CCO)O1 | 0 |
CC1C=C(CCCCCCCCCCCCC(O)C2CCC(C3CCC(C(O)CCCCCCCCCCCCC4=CC(C)OC4=O)O3)O2)C(=O)O1 | 0 |
CC1(C)OC(C#N)CC(CCl)O1 | 0 |
CC1(C)OC(C#N)CC(CC2(C#N)CC(CCl)OC(C)(C)O2)O1 | 0 |
C=CCC1(C#N)CC(CC2(C#N)CC(CCl)OC(C)(C)O2)OC(C)(C)O1 | 0 |
C=CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CCCCC)OC)OC)OC)OC)OC)OC)OC)OC)OC)OC | 0 |
CC(C)[Si](OCC1CC(C#N)OC(C)(C)O1)(C(C)C)C(C)C | 0 |
CC(C)[Si](OCC1CC(CC2CC(CC3CC(CO[Si](C(C)C)(C(C)C)C(C)C)OC(C)(C)O3)OC(C)(C)O2)OC(C)(C)O1)(C(C)C)C(C)C | 0 |
CC1(C)OC(CC2(C#N)CC(CCl)OC(C)(C)O2)CC(CC2(C#N)CC(CCl)OC(C)(C)O2)O1 | 0 |
CCCN(CCC)C(=O)Cc1c2n(c3ccccc13)CCCc1ccccc1-2 | 0 |
CCCCCCN(CCCCCC)C(=O)Cc1c2n(c3ccccc13)Cc1ccccc1-2 | 0 |
CCCN(CCC)C(=O)Cc1c2n(c3ccccc13)Cc1ccccc1-2 | 0 |
CCOC(=O)c1ccc(C)c(N=NN(C)C)c1 | 0 |
Cc1ccc(C(=O)OC(C)C)cc1N=NN(C)C | 0 |
Cc1ccc(C(=O)OCC(C)C)cc1N=NN(C)C | 0 |
Cc1ccc(C(=O)Oc2ccccc2)cc1N=NN(C)C | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.