smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC12CC3CC(C)(C1)CC(N=[N+]=[N-])(C3)C2 | 0 |
[N-]=[N+]=NC12CC3C4CC5CC3C(C1)C(C5)C4C2 | 0 |
[N-]=[N+]=NC12CC3CC4C5CC(CC41)CC2C5C3 | 0 |
[N-]=[N+]=NC1C2CC3C4CC5CC3C1C(C5)C4C2 | 0 |
CC12CC3CC(C1)CC(N=[N+]=[N-])(C3)C2 | 0 |
[N-]=[N+]=NC12CC3CC(CC(C3)C1)C2 | 0 |
[N-]=[N+]=NC1C2CC3CC(C2)CC1C3 | 0 |
O=C1[OH+][Cu-3]23[O+]=C4C(=[O+][Cu-3]56[OH+]C(=O)C(=O)[NH+]5CCC[NH+]46)[NH+]2CCC[NH+]3C1=O.[Na+] | 0 |
c1ccc(-c2ccccn2)nc1 | 0 |
O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O | 0 |
Oc1cccc2cccnc12 | 0 |
CCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 | 0 |
CCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 | 0 |
CCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 | 0 |
CCCCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 | 0 |
CCCCCCCCCCCCCCCC1=NCCN1C | 0 |
CCCCCCCCCCCCCC1=NCC(C)(C)N1 | 0 |
CCCCCCCCCCCC1CNC(CCCCC2=NC(CCCCCCCCCCC)CN2)=N1 | 0 |
CCCCCCCCCCCCCCCc1nc(C)c[nH]1 | 0 |
CCCCCCCCCn1ccnc1NCCCCCCNc1nccn1CCCCCCCCC | 0 |
CCCCCCCn1ccnc1NCCCCCCCCCCNc1nccn1CCCCCCC | 0 |
CCCCCCCC(=O)c1ccc(O)c(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c1 | 0 |
Cc1nc(-[n+]2nc(-c3ccncc3)nn2-c2ccccc2)sc1C.[Br-] | 0 |
CN1CC(=O)NC2C(=CN(Cc3ccccc3)c3ccccc32)C1=O | 0 |
CN1C(=O)c2cnc3ccccc3c2C1(O)c1ccccc1 | 0 |
CCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C.COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C | 0 |
CN1C(C(=O)Nc2nccs2)=C(O)c2ccccc2S1(=O)=O | 0 |
COc1cncn2nc(C)nc12 | 0 |
Nc1ccc2c3c(cccc13)C(=O)N(CCCBr)C2=O | 0 |
CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[Mn+2]1(Oc3c(cc(C(C)(C)C)cc3C(C)(C)C)C(=O)[OH+]1)[OH+]C2=O | 0 |
NCCCCC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)CN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(N)=O | 0 |
CCCCCCCCCCCCCC(=O)NCC(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(N)=O | 0 |
CCCCCCCCCCCCCC(=O)NCC(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O | 0 |
CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)CNC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)CN)C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(N)=O | 0 |
CCCCCCCCCCCCCC(=O)NCC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)C | 0 |
CCCCCCCCCCCCCC(=O)NCC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(N)=O | 0 |
ON=Cc1cc(I)cc(I)c1O | 0 |
CCCCCCCCSC(=O)n1cc(F)c(=O)[nH]c1=O | 0 |
Oc1nnnc2c1cnn2C1CCCO1 | 0 |
CC(=O)OC1COC(OC2CC3(C)C4CC=C5C(C=C(O)CC5(C)C)C4(C)CCC3(C)C2C(C)(O)C(=O)C=CC(C)(C)O)C(OC(C)=O)C1O | 0 |
O=C1OC2C(O)COC2(O)C1(O)Cc1cc(O)c(O)c(Br)c1Br | 0 |
COC1(Cc2cc(O)c(O)c(Br)c2Br)C(=O)OC2C(O)COC21O | 0 |
CC(C)=CCCC(C)=CCc1cc(O)c(Br)cc1O | 0 |
CCCCCCC=CCCCCCCCCCc1cc(O)cc(OC)c1O | 0 |
COc1cc(O)c(C=NO)c(OC)c1 | 0 |
CN(C)c1ccc(-c2cc(C(=O)O)c3c(ccc4ccccc43)n2)cc1 | 0 |
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3ncccc23)cc1 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4ncccc34)cc2)n1 | 0 |
O=[N+]([O-])c1cccc2c(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc3nc12 | 0 |
Cn1c2ccc([N+](=O)[O-])cc2c(=O)c2c(O)cc(O)cc21 | 0 |
Nc1ncnc2c1ncn2C1CCC(COP(=O)(O)O)O1.[LiH] | 1 |
COc1ccc(N2C(=O)C3CSCN3C2=O)cc1 | 0 |
Cc1cc2nc(=O)cc(CCl)n2c(=O)n1C(=O)C(O)C(O)C(O)CO | 0 |
CCOC(=O)C(=NOC)C(O)C(F)(F)F | 0 |
NC1CSc2ccccc2NC1=O | 0 |
N#CCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O | 0 |
CCOC(=O)CN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O | 0 |
CCCCOC(=O)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O | 0 |
CC1=C(C(=O)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)SCCO1 | 1 |
CC(=O)OCC1OC(Nc2nc(O)nc(O)c2N=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(Nc2[nH]c(=O)n(C)c(=O)c2N=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCCCCCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O | 0 |
OC(CBr)C(O)C(O)C(O)CBr | 0 |
CC1=CP(=O)(c2ccccc2)CC1 | 0 |
CCCCOP(=O)(OCCCC)c1ccccc1 | 0 |
CC1=C(C)CP(=O)(c2ccccc2)C1 | 0 |
CC[P+](C)(Cc1ccccc1)c1ccccc1.[I-] | 0 |
C[P+](Cc1ccccc1)(c1ccccc1)c1ccccc1.[Br-] | 0 |
C=CCP(c1ccccc1)c1ccccc1 | 0 |
C=CCP(=O)(c1ccccc1)c1ccccc1 | 0 |
COc1ccc(OC)c(CCCC(=O)O)c1 | 0 |
CC=CCP(=O)(c1ccccc1)c1ccccc1 | 0 |
CC(C)(C)C1CCP(=O)(c2ccccc2)CC1 | 0 |
O=P1(c2ccccc2)CCCCC1 | 0 |
CC1=C[P+](Cc2ccccc2)(c2ccccc2)CC1.[Br-] | 0 |
CC1=C[P+](Cc2ccccc2)(c2ccccc2)CC1.[I-] | 0 |
Cc1cc(C)[n+]([O-])c(C)c1 | 0 |
Cc1ccc(S(=O)(=O)OC(F)(F)C(F)(F)F)cc1 | 0 |
CC(C)(C)C1CCC(O)(c2ccccc2)CC1 | 0 |
CC[P+](CC)(c1ccccc1)c1ccccc1.[I-] | 0 |
CC1(C)C2CCC1(CS(=O)O)C(=O)C2.[Ag] | 0 |
CC1COC(C)(C)P(c2ccccc2)C1 | 0 |
CC1COC(C)(C)P(=O)(c2ccccc2)C1 | 0 |
COc1ccc(C)cc1C1CCC(=O)O1 | 0 |
O=C(O)CCC(=O)Oc1ccc(O)c2c1CCCC2=O | 0 |
O=C1CCCc2c(O)ccc(O)c21 | 0 |
CC1CC[P+](Cc2ccccc2)(c2ccccc2)C1.[Br-] | 0 |
CC1CC[P+](C)(c2ccccc2)C1.[Br-] | 0 |
C[P+]1(Cc2ccccc2)CCCC1.[Br-] | 0 |
IC[P+]1(c2ccccc2)CCCC1.[I-] | 0 |
CCOC(=O)CC(C)P(c1ccccc1)C(C)CC(=O)OCC | 0 |
CC(C)(C)C1CCC(O)(c2ccccc2)CC1.CC(C)(C)C1CCC(O)(c2ccccc2)CC1 | 0 |
CC1CC[P+](C)(Cc2ccccc2)C1.CC1CC[P+](C)(Cc2ccccc2)C1.[Br-].[Br-] | 0 |
CC1CCP(=O)(c2ccccc2)C1 | 0 |
CC1=CCP(=O)(c2ccccc2)C1.CC1=CP(=O)(c2ccccc2)CC1 | 0 |
CC1=CC[P+](Cc2ccccc2)(c2ccccc2)C1.[Br-] | 0 |
CCOC(=O)CC(C)CCO | 0 |
C[N+](C)(C)CCNP(=O)(Oc1ccccc1)c1ccccc1.[I-] | 0 |
COC(=O)c1oc([N+](=O)[O-])c(-c2ccccc2)c1-c1ccccc1 | 0 |
COC(=O)c1oc([N+](=O)[O-])c(Cl)c1Cl | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.