smiles stringlengths 7 778 |
|---|
CO[N+](=O)c1cccc(c2[nH]c3c(C)cccc3c2CCCN2CCC(c3cccc(NC(=O)C(C)C)c3)CC2)c1 |
C=CCN(Cc1cccs1)C(=O)CCc1c(C)nc(SC)nc1C |
O=C(NCCSc1cc2nc(c1)C[NH2+]C1CCCCC1NCCNC1CCCCC1[NH2+]C2)OCCOC(=O)NCCSc1cc2nc(c1)C[NH2+]C1CCCCC1NCCNC1CCCCC1[NH2+]C2 |
CCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)CC(=O)C(C)(C)SC2CCCCC2)c1 |
Cc1sc(Br)cc1S(=O)(=O)N1CCOC(C)(C)C1 |
O=C(C=Cc1ccc(c2ccc(Br)cc2)s1)NCCC(=O)N1CCCC1 |
CCOc1ccc(NC(=O)C(C#N)=Cc2ccc(OCC)cc2OCC)cc1 |
Cc1ccc(C)c(OCc2c3ccccc3[n+](C)c3ccccc23)c1 |
CC(NC(=O)CCC[NH3+])C(Oc1ccc2c(cnn2c2ccc(F)cc2)c1)c1ccccc1 |
CC1(C)COC(=O)N1c1cccc(C[NH3+])c1 |
Cc1ccc(CN(c2ccc(OCC(=O)Nc3ccc(OCc4ccccc4)cc3)cc2)S(C)(=O)=O)cc1 |
NC(=O)C(C(N)=O)C1C[NH2+]CCO1 |
CCOC(=O)CO[P+](=O)OCC1OC(n2cnc3c(OC)nc(N)nc32)C2(C)OB(c3ccccc3)OC12 |
CC[NH+]1CCCC(NC(=O)N2CC[NH+]3CCCC3C2)C1 |
CS(=O)(=O)NC(Cc1ccccc1)C(=O)ONC(=O)c1cccc([NH+]=C(N)N)c1 |
CCOC(=O)CC[NH2+]C(C)c1ccc(O)c(OC)c1 |
Nc1cnn2c1COCC2C(=O)[O-] |
Cn1c(=O)n(C)c2cc(C(=O)C3CC3)c(Br)cc21 |
Cc1cc(C(=O)c2ccnn2c2ccccc2)sc1C |
C=CCCC(Cc1ccccc1)C(=O)OCC(Cc1c[nH]c2ccccc12)NC(=O)C(CC=C)CC(=O)NC1(CO)CCCC1 |
O=[N+]([O-])c1ccc(c2ccc(n3c4ccccc4c4ccccc43)cc2)nc1 |
Cc1c(C(=O)NC2CCC(C)CC2)cnn1C |
O=C([O-])CC([NH2+]Cc1ccccc1)c1cncnc1 |
CC([NH3+])(Cc1cc(OCCF)ccc1C1CC1)C(=O)OCc1ccccc1 |
Cc1cc(Br)ccc1NC(=O)c1ccc(c2ccc(Cl)cc2)o1 |
CCN(CC)c1ccc(c2nnc(SCc3nnc(c4ccc(Cl)cc4)o3)n2CC)cc1 |
CC(C)CCNC(=O)C(CC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1 |
CCCCC(CC(=O)C(C)Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)N(C)C(CC(=O)[O-])C(=O)N(C)C(Cc1ccccc1)C(N)=O |
CC(O)(Cc1ccc(Cl)cc1)Cc1ccccc1F |
CC(C)(C)OC(=O)NC1CCC(CCC[NH3+])CC1 |
Cc1cc(C)cc(NC(=O)COC(=O)c2ccc(Cl)c(Cl)c2)c1 |
CCCNC(=S)NC(=O)CSc1nnc(Cc2ccccc2)n1c1ccccc1 |
Nc1ccc(NCC2CCCCC2O)nc1OCC1CC1 |
CC(C)C([NH3+])C(=O)N1CC=CC1C#N |
CSCCC(NC(=O)c1c(C)onc1c1ccccc1Cl)C(=O)[O-] |
CCC[NH2+]C(Cc1ccoc1)C(C)(C)CC |
C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)NC(C)(C)Cc3ccc(F)cc3)cs2)CC1 |
O=C(c1cccc(Oc2ccccn2)c1)N(CCc1ccccc1)Cc1ccccc1 |
CNc1ccc(C(=O)NCCc2ccc(F)cc2)cc1C |
CCC(O)N1c2cc(OC)ccc2CC(C)C1(C)C |
CNc1ccc2c(nc(NCc3ccc(OC)cc3)n2C)c1c1ccnc(Nc2ccc(CCS(C)(=O)=O)cc2)n1 |
O=C(NC(CO)C(=O)[O-])c1ccccc1F |
CCC(Sc1ccncn1)C(=O)[O-] |
OB(O)c1cccc2c([S-])c(Br)sc12 |
C[NH+](C)Cc1ccccc1C[NH2+]C1CSc2ccccc21 |
C[NH+]=C(NCc1cccc(n2cccn2)c1)NCC1(CCOC)CCC1 |
Cc1[nH]c(CCNC(=O)CCN2C(=O)c3ccccc3C2=O)c[nH+]1 |
C#CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
CC(C)CCC[NH2+]C(C)c1c(O)cccc1O |
CC(=O)Nc1cccc(CSc2cccc(C#N)c2)c1 |
O=C(c1cc2c(nc3sccn32)s1)N1CCC(Cc2ccccc2)CC1 |
Cc1ccc(C(C)(C)C)cc1N(C(=O)Nc1ccc(OCCC2CC[NH2+]CC2)c2ccccc12)c1ccn[nH]1 |
Cc1c(C)c(C)c(S(=O)(=O)N2CCC3C(C2)NC(=O)N3C(C)C)c(C)c1C |
Cc1cc(C)c(C2(O)CC(C(=O)[O-])C2)cc1C |
Cc1nc2ccc(C=O)cc2c(c2ccc(c3ccccc3)cc2)n1 |
C[NH+]1CCN(C(=O)CC2C=CCC2)CC1 |
CCCC(C[NH3+])c1[nH]c(c2ccccc2OC)c[nH+]1 |
Nc1nc(NCCCN2CCCC2=O)cc(NCc2cccnc2)n1 |
Nc1c(C(=O)c2c(=O)o[nH][n+]2c2ccccc2)sc2nc(c3ccccc3)cc(c3ccc(F)cc3F)c12 |
Nc1ncnc2c1ncn2Cc1ccc(Cl)cc1F |
COC(=O)C1([NH3+])CCCc2ccncc21 |
CCN(CC)C(=O)c1sc(NC(=O)c2ccco2)c(C(=O)OC(C)C)c1C |
C=CC[NH2+]CCN1CC(OC)C(OC)C1 |
CC1CN(C(=O)NCC2CCCN2S(C)(=O)=O)CC(C)(C)C1 |
CC1CC[NH+](CCCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)CC1 |
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccccc1Br |
O=C1C=C(c2ccccc2)OC(=O)C1C(=O)c1ccccc1 |
CCCN(C(=O)C[NH3+])c1ccc(Br)cc1 |
CCC(O)CCNC(=O)C(C)(C)Oc1ccc(C#N)cc1 |
Clc1ccc(c2cccc(Cl)c2Cl)nn1 |
CC(=O)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1 |
Cc1cccc(OCCNC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c1 |
CCC(C)(C)C(=NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 |
CCC[NH2+]Cc1cnc(N2CCNC(=O)C2C)s1 |
C[NH2+]CC(O)c1[nH+]cc2n1CCCC2 |
COc1cc(C(O)c2cc3cc(F)ccc3o2)ccc1F |
Nc1ncc(OC(F)(F)F)c(Br)c1F |
Cc1ccc(C(=O)N(Cc2c3ccccc3cc3ccccc23)c2ccc(Cl)cc2)cc1 |
COC1CC(N2CCC[NH2+]C(C3CC3)C2)C1(C)C |
OCc1ccc(c2nn(c3ccoc3)c3ccccc23)o1 |
CCC([NH3+])Cc1ccc(N(CC)C(C)C)c(Br)c1 |
CNC(=O)c1cc(Cl)c(C)cc1O |
CCNS(=O)(=O)C1CCN(Cc2c(C)cc(Cl)cc2C)C1 |
CCC(COC)NS(=O)(=O)CCSc1ccccc1N |
N#Cc1sc(NC2CCCCCC2)nc1Cl |
O=C(NCC1CCC[NH+]1C1CCCCC1)N1CCc2cc[nH]c(=O)c2C1 |
COc1ccc(c2ccc3nc(N)nc(N4CCC(C(=O)OC(C)(C)C)C4[NH3+])c3n2)cc1OC |
C=CCCCC(Cc1ccccc1)C(=O)OCCNC(=O)C(CC=C)CC(=O)N(CCO)Cc1ccccc1 |
[NH3+]C(O)c1nsc2ccccc2c1=O |
S=c1[nH]nc(c2ccncc2)n1NCc1cc(Br)ccc1OCc1ccccc1Cl |
C[NH+](C)C(I)c1cccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)c1 |
Cc1ccc(C(=O)N(CC[NH+](C)C)c2ccccc2)cc1n1c(C)cc(OCc2ccccc2CNC(=O)Nc2cc(C(C)(C)C)nn2c2ccc(O)c(Cl)c2)c(Cl)c1=O |
O=C(Cn1nc(c2ccc(Cl)cc2)ccc1=O)c1ccccc1 |
CCOc1ccc(OCCNC(=O)c2cnc3ccccc3n2)cc1 |
CC(C(=O)N1CCCC1)[NH+](C)C(C)(C)CO |
CC=CC(C)(C)CC1[NH2+]CC(c2ccc3c(c2)OCO3)C1C(=O)OCC |
CC(C)(CO)Nc1nc(NN)nc(n2ccnc2)n1 |
CC(C)[NH2+]C1CC1(O)COc1cccc2ccccc12 |
Cc1cc(C2CCC3C4CCC5N(C)C(=O)C=CC5(C)C4CCC23C)cc(C)c1O |
CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(OCc2ccc(Br)cc2)c1 |
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