smiles stringlengths 7 778 |
|---|
COC1(c2cc(F)cc(OCc3nc(c4ccc(F)cc4)c(S(N)(=O)=O)o3)c2)CCOCC1 |
Cc1oc(c2ccccc2)nc1C(=O)Nc1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 |
O=C(Nc1cccc(Cl)c1)c1cccc(O)c1O |
Clc1cc(c2ccc3c(c2)c2cc4oc5ccccc5c4cc2n3c2ccccc2)cc(c2ccc3c(c2)c2cc4oc5ccccc5c4cc2n3c2ccccc2)c1 |
COc1ccccc1c1noc(COC(=O)CN2C(=O)NC3(CCCCC3)C2=O)n1 |
CSC1CCC1Nc1ccnc(C)n1 |
Cc1cc(NC(=O)C(SCCCc2ccccc2)c2ccccc2)no1 |
CSc1nc2ncnc(NCC(C)[NH+]3CCN(C)CC3)c2s1 |
O=C1C2CC(O)C(C2)N1c1ccccc1 |
Cc1ccc2c(CCNC(NCC[NH+]3CCOCC3)=[NH+]Cc3nnc(C)n3C)c[nH]c2c1 |
C[NH2+]CC(O)COc1cccc(c2nc(OCC3CCN(CC(F)F)CC3)c(C)c(c3c(C)noc3C)n2)c1 |
Cc1ccnc(Sc2cc(Cl)ccc2Cl)c1C(N)=[NH+]O |
Cc1cccc(NC(=O)CN(C)C(=O)CCC(=O)N2CCOc3ccccc32)c1C |
O=C(COC(=O)c1cc2ccccc2s1)Nc1ccc(Cl)c([N+](=O)[O-])c1 |
Cn1c(=O)cc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2ccccc21 |
CCCCCCCCC(=O)Nc1ccccc1C(C)Cl |
O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)N1CCOCC1 |
CCC(C)C(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C([NH3+])Cc1cnc[nH]1)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
CC(C)OC(=O)c1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1 |
CSc1ccc(Oc2ccnc(CO)c2)cc1 |
CC1CC(C)CN(C(=O)NCCO)C1 |
Nc1nc(Oc2ccc(F)cc2)nc(n2cccn2)n1 |
Cc1c(C[NH2+]CC(C)(C)O)n(C)c2c(C)c(NC(=O)c3ccc(OCC4CCCO4)cc3F)ccc12 |
Cc1cc(C(=O)CSc2cc(C)c3cccc(C)c3n2)ccc1F |
CCC(C)(CO)C[NH+]1CCCC1CCCO |
O=[N+]([O-])c1ccc(NN=C(F)C(F)F)c([N+](=O)[O-])c1 |
[NH3+]C1CCC(C(=O)Nc2cccc(N3C(=O)C(=Cc4ccc[nH]4)c4ccccc43)c2)CC1 |
CN(CC(=O)[O-])c1ncc(C[NH+](C)CCC2CCCCO2)cn1 |
CCc1ccc(NC(=O)C(C)S(=O)Cc2cccc(C#N)c2)cc1 |
CCOC(=O)C=CCCCCCCc1ccccc1OC |
CC=Cc1ccc(C)c(c2ccc(OCCCC)c(OCCCC)c2)c1 |
COc1cc(CN2CCCN(c3ccc(NC(=O)C4CCC4)cc3)C2=O)cc(OC)c1 |
CNc1cc(C(F)(F)F)cc(N(C)Cc2ccccn2)n1 |
O=C1CCCCC=CCOC(=O)C1 |
CSc1nc2ccc(NC(=O)CSc3nc4ccc(NC(=O)c5cccc6ccccc56)cc4s3)cc2s1 |
Nc1nc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc(NC(=O)CCCOc2ccc(Cl)cc2Cl)n1 |
O=C(NCc1cccc(F)c1)Nc1nc(C2CCC[NH2+]2)cs1 |
CC(C)(C(=O)[O-])C1CCC[NH+](Cc2ccsc2)C1 |
N#CC(c1ccc(F)cc1C(F)(F)F)N1CCCCCC1 |
CC(=O)c1ccc(N2CCN(C(=O)c3ccc(c4ccc(Br)cc4)s3)CC2)cc1 |
CC[NH2+]Cc1coc(N(Cc2ccco2)C2CC2)n1 |
CCCC(C)OCc1nnsc1N |
COc1cc(N(C(C)=O)C(C)C2CC[NH+](C(C)CC(=O)[O-])CC2)ccc1NC(=O)Nc1ccccc1C |
COC1(c2ncc(Br)c(C(=O)[O-])n2)CCC1 |
CCC(CNC(=O)c1cnc2sc(C)c(C)n2c1=O)(C(=O)[O-])c1ccccc1 |
CCN(Cc1noc(C)n1)C(=O)C1=C(C)NC(=O)NC1c1ccccc1OC |
CC(=O)c1ccc(n2nc(C)cc2c2c3c(cc4ccccc42)CC=CC3)cc1 |
COC(=O)C1(C(C)C)OC12CCC(C)C2 |
CCCCCC1CCC(C2CCC(CCc3cc(Br)ccc3C#N)CC2)CC1 |
CCOC(=O)C(CC(=O)[O-])(C(=O)[O-])C(F)F |
Nc1cc(Br)ccc1N1CCCC1CO |
COC(=O)C1CCCC[NH+]1CCn1ccccc1=O |
CCCCOc1ccc(c2nc(CSCC(=O)NCc3ccco3)c(C)o2)cc1 |
Cc1cc(C)c(c2nc3n(c2C[NH3+])CCCC3)c(C)c1 |
C=C(C)COc1ccc(c2cn3cc(C(F)(F)F)ccc3[nH+]2)cc1 |
Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)C2CCC2)c1 |
CCN(C1CCN(C(=O)c2cn(Cc3ccccc3)nc2c2ccccc2)CC1)S(C)(=O)=O |
CCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 |
CC1=C(Sc2nncn2C)C(=O)c2ccccc2C1=O |
COc1ccccc1CC1CCCN1C(=O)CC(C)C1CCC[NH2+]C1 |
CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)c1ccc(C)c(c2ccc(OC(=O)C(F)(F)F)cc2C)c1 |
CCCCCCN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 |
CCc1ccc(N(C)C(C[NH3+])c2cn(C)nc2CC)cc1 |
Cc1nccn1CC(C)CNC(=O)N1CCC[NH+](CC2CCCCC2)CC1 |
CC(C)(C)C=CC(=O)Nc1ccc2cn[nH]c2c1 |
COC(=O)C1=C(C(=O)OC)c2c(cc(C(=O)OC)n2C)CC1 |
Cc1cccc(CC(CO)COCc2ccccc2)c1 |
CCCC1CC1NC(=[NH+]CC)N1CCC([NH+]2CCCC2)C1 |
O=C(OCC1CC[NH2+]CC1)N(OC(=O)C(F)(F)F)c1ccccc1c1nccs1 |
O=C(NN=Cc1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12)c1cnccn1 |
COc1cccc(Nc2cncc(C(=O)Nc3ccccc3Br)c2)c1 |
Cc1oc(Cn2ccnc2)cc1C[NH2+]C(C)(C)C |
O=C1C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)N=Nc2ccccc21 |
Cc1nc(SCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1 |
CC1OC(OCC2OC(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C2OC(=O)C(C)(C)C)C(I)C(O)C1OC(=O)c1ccccc1 |
[NH3+]C1CCCCC1NC(=O)c1ccc(I)c(O)c1 |
COc1cc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)c2c(C)cc(C)cc2C)cc1OC |
CSc1nc(C(=O)N2CCN(c3nc4ccccc4o3)CC2)cs1 |
COc1cccc(OC(C)C(=O)Nc2ccc(N3CCN(c4ccccc4)CC3)nc2)c1 |
COC(C)(C)CNc1cc(Cl)nc2ncnn12 |
CCCC1(C(=O)NCCC#N)CCC[NH2+]1 |
C1=CCCC(N(c2ccc(c3cccc4ccccc43)cc2)c2ccc3c(c2)sc2c4sc5cc(N(c6ccccc6)c6ccc(c7cccc8ccccc87)cc6)ccc5c4c4ccccc4c32)=C1 |
NC(=NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(c2ccc(O)cc2)cc1)N[N+](=O)[O-] |
CCCCc1ccc(NC(=O)C(=O)NC(CO)c2ccccc2)cc1 |
CCC(C)Nc1cc(F)c(OC)cc1OC |
NC(=O)C1=NN=C2COC=C21 |
CCOCC(C)NS(=O)(=O)c1cc(C(=O)[O-])oc1Br |
CC1CCCCC1NC(=O)COC(=O)CC1Sc2ccccc2NC1=O |
COc1ccc(S(=O)(=O)NCCNc2ccc(Nc3ccncc3)nn2)c(C)c1C |
CC(Br)CC(C)(C)c1cccc2c1OCC2 |
[NH3+]CCC1(CNc2ncc(C(F)(F)F)cc2Cl)CC1 |
Cc1cc2c(OCC3CCCC3)nc(Cl)nc2s1 |
CC(NC(=O)CSc1nnc(Cn2cncn2)o1)c1ccc2c(c1)CCCC2 |
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC(C)C3)nnc1c1ccco1 |
CC(=O)c1ccc(OCCCC2CCN(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)cc1 |
CNC(=O)c1ccc(NC(=O)CCCCCl)cc1 |
Nc1ncc(C(=O)NCC2CC2)cn1 |
O=C(NCCc1ccncc1)c1cc(Cl)ccc1Br |
Cc1nc(C(=O)Nc2cccc3cn[nH]c23)cs1 |
C[NH+](C)COc1ccc(Cl)nc1 |
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