smiles stringlengths 7 778 |
|---|
Cc1ccc([N+](=O)[O-])cc1NCC1(O)CCOC1 |
CC1CCCC1C(O)c1cc2ccccc2o1 |
COc1ccc(NCCN2CC[NH2+]CC2)cc1C |
O=[N+]([O-])c1cnn(CC(O)C[NH+]2CCC(c3ccccc3)CC2)c1 |
CC1CC2(CC[NH+]1C)C[NH+]=C(N)N2c1ccccc1 |
CCc1cccc(C(I)C(=O)N(C)C)c1 |
CC([NH3+])Cc1ccc(OCc2cncs2)cc1 |
COC(=O)C12c3ccccc3N(C)C(=O)C1C(OC(C)=O)C=CC2OC(C)=O |
CC(=O)Nc1ccc(S(=O)(=O)N(CCO)CC2CCC3=C2C(C)c2cnn(c4ccc(F)cc4)c2C3)cc1 |
c1ccc2cc(OCCSc3nc4ccccc4[nH]3)ccc2c1 |
Cc1cc(C(=O)[O-])ccc1OCc1ccno1 |
CC(=O)NCC(=O)N1CCCC2(CCN(CC3CC3)C2=O)C1 |
CC1CCCCC1NC(=O)CN1C(=O)NC(C)(C2CCCCC2)C1=O |
Cc1ccccc1n1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1N1CCOCC1 |
CCC[NH2+]C(CO)CCSc1cc(C)cc(C)n1 |
CSC1(C(=O)[O-])CC2C=CC1C2 |
COc1ccc(NC(=O)CCC(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)cc1 |
CCCCc1[nH+]cc(COC(C)=O)n1CCC12CC3CC(CC(C3)C1)C2 |
CCc1cccc2c(C=O)cc(=O)n(C)c12 |
CCc1nc(C)c(C2C=C[NH+]=CN2c2cccc(Cl)c2)s1 |
CCCCCC(O)(CCCCC)Cc1ccc[nH]1 |
CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(c4ccc(Br)s4)cs3)cc2)C1 |
O=C(CCC(=O)c1ccc(Cl)s1)Nc1cccc(OCC(F)(F)F)c1 |
O=C(c1ccc2c(c1)CCCC2)N1CCOC(c2ccc(Cl)cc2)C1 |
O=C(C[NH2+]C1CCCC1)N1CCC([NH+]2CCCC2)CC1 |
COc1cc(CNc2ccc(C)c(C)c2)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 |
CC1CN(Cc2ccc(F)cc2)C(C)(C2CC2)C[NH2+]1 |
Oc1cc(Cl)c(CCl)c(Br)c1 |
S=CC(=[NH+]S)[NH2+][S-] |
COc1ccc(c2cc(CN(C(=O)c3ccco3)C3CC3)no2)cc1 |
Fc1cnc(N2CCCC2CCl)nc1 |
O=C(c1ccc(Br)cn1)C1CCCC1 |
CC(C)(C)OC(=O)CCCCCCCC(=O)[O-] |
C[NH+](C)C(CNC(=O)c1cccc(NC(=O)c2cccs2)c1)Cc1ccccc1 |
C=CCNC(=O)c1ccccc1NC(=O)CCCNC(=O)c1ccsc1 |
[NH3+]CCOc1cc2ncnc(Nc3ccc(F)c(F)c3F)c2cc1[N+](=O)[O-] |
CCNC(NC1CC2CCC1O2)=[NH+]CC(CC)(CC)CO |
CC[NH+]1CCC(C[NH2+]C(C)C(=O)NCc2ccco2)C1 |
Cc1cc(C(=O)NCC2CS(=O)(=O)CCO2)ccc1Br |
Cc1cc(N(C)Cc2ccsc2)c(CO)c[nH+]1 |
C=C(C)CC=C1N=Cc2nc(c3ccccc3)c(c3ccc(C4([NH3+])CC(C)(O)C4)cc3)nc2N1[NH3+] |
COc1ccc(CC[NH+]2CCN(C(=O)c3cc(=O)n(C)c4ccccc34)CC2)cc1 |
COC(=O)C(C[NH2+]CCc1cccnc1)C(C)C |
Nc1c(Cl)ccc(Cl)c1c1nc2cnccc2s1 |
CC(C)C(C)CNC(=O)C1C2C=CC(C2)C1C(=O)[O-] |
CC[NH2+]C(Cc1sccc1Br)c1ccc(F)cc1F |
Cc1ccc2c(c1)NCCCN2C(=O)C[NH3+] |
C=Cc1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2 |
[NH3+]CCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C([NH3+])Cc1cnc[nH]1)C(=O)NC(CS)C(=O)[O-] |
CCN(CC)C(=O)CSc1nnc(SC(C)C(=O)N2CCC(Cc3ccccc3)CC2)n1N |
CCc1cc(N2CCC(NC(=O)c3ccc4c(c3)CCC=C4)CC2)ncn1 |
CC(=O)C1(C)C(=O)Nc2cc3nc(c4cccnc4)[nH]c3cc21 |
CCOCc1nc(=S)cc(c2ccc(OC)cc2F)[nH]1 |
CCN(CC)C(=O)C[NH+]1CCN(C(=O)c2ccccc2SCc2cc(C)no2)CC1 |
Cc1nc2ccccn2c1C[NH+](C)CC(C)(CO)CO |
O=C(CCc1ccc(Cl)cc1)NCc1cccc(OCc2ccccn2)c1 |
COc1ccc(C[NH2+]C(C)(C)C(N)=O)cc1OC(F)F |
CC([NH2+]C1CCCCC1CO)c1ccc2c(c1)OCCO2 |
Cc1cc(C(C)(C)C)cc(S(N)(=O)=O)c1 |
CC(C)(C)CC[NH+]1CCC(CN2CCNC2=S)CC1 |
C[NH+]=C(NCCC(F)(F)F)NCC(c1cccc(OC)c1)[NH+](C)C |
CC(=O)c1cccc(NC(=O)CNc2ccc(C(C)C)cc2)c1 |
O=C(Cn1cnc2scc(c3ccc(C(F)(F)F)c(Cl)c3)c2c1=O)N1CCC(F)C1 |
O=C(Nc1nnc(c2ccc(Cl)cc2)s1)C(Cc1ccccc1)NC(=O)C(Cl)c1ccccc1 |
Cc1ccc(C[NH+]2CCC(n3cnc4ncc(c5ccc(F)nc5)nc43)CC2)o1 |
CSC(C)CCn1c(CCCl)nc2cc(Cl)c(F)cc21 |
CCOC(=O)C(CC)C(=O)c1cc(Cl)cc(Cl)c1 |
O=S(=O)(c1ccc(F)c(C(F)(F)F)c1)N1CCC(O)CC1 |
CCC(C)C(=O)Nc1cc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)N4CCC(C)CC4)c3C)CC2)ccc1OC |
CC(C)=CCNC(=O)CCC(C)O |
CC1(NS(=O)(=O)CC#N)CC[NH2+]C1 |
CC(C)Cn1c(CBr)nnc1CC1CCCO1 |
COC(=O)Cc1ccccc1CNc1ccc(F)c(F)c1 |
CC(C)CCCCCCCCCCCC(=O)C1C(=O)OC(CO)=C1O |
Nc1nc(C2CCCC2)ncc1C(=O)N1CCCN(C(=O)C2CC2)CC1 |
N#Cc1n[nH]nc1c1cc(Cl)cc(c2cc3cc(F)ccc3o2)c1 |
CC#CCOc1c(C[NH2+]CC)cccc1OC |
COc1ccc(F)c(c2cc(C)n3cnc(C(=O)NC(C)(C)C)c3n2)c1 |
COc1ccccc1OS(=O)(=O)c1ccccc1OC |
CCC(=O)N1CCN(C(=O)c2ccccc2)CC1C |
COC(C)(C)C(C)[NH2+]C(C)CCc1ccco1 |
Cc1ccccc1C(=O)Nc1cccc(NC(=O)CCNC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)N4CCCCC4)ccc3Cl)CC2)c1 |
CCN(CC)C(=O)CSc1nnc(COc2cc(C)ccc2Cl)n1N |
COc1ccc(C2C(c3cccs3)=C(O)C(=O)N2c2ccc(Br)cc2C)cc1 |
Cc1nn(c2ccccc2)c(Oc2ccc(F)cc2F)c1CN(C(=O)C1CCCC1)C(C)C |
CCc1nc(CSc2ncnn2C)no1 |
O=C(CN1CCCCCC1=O)NNC(=O)c1ccc(OCc2ccccc2)cc1 |
CCOC(=O)C1(O)C(=O)NC(=O)NC1O |
Cc1ccc(C#N)c(N2CCC(c3n[nH]c(=O)n3c3ccccc3)CC2)n1 |
CN(CC1CCCOC1)C(=O)NC1CC[NH+](C2CCCC2O)CC1 |
CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCOCC1)S(=O)(=O)N1CCC(C(=O)[O-])CC1 |
CCC([NH3+])CC(=O)Cc1ccc(F)cc1F |
COc1cnc(NCc2cscc2C)nc1 |
CC([NH3+])C(C)C(=O)NCC1CC[NH+](C2CC2)C1 |
Clc1ccc(C(Cn2ccnc2)OCC2CCCC(Cc3ccc(Cl)cc3Cl)O2)cc1 |
Cc1cc(C)nc(N2CC3CCN(C(=O)c4ncccc4n4nccn4)CC32)n1 |
CCCC1(C(=O)[O-])CCN(C(=O)c2cccnc2)CC1 |
O=C([O-])C=Cc1nnc(c2cccc(Cl)c2Cl)o1 |
CC(=O)N1CCC(C(=O)N(CCC[NH+]2C3CCC2CC(NC(=O)Nc2ccc(Cl)c(Cl)c2)C3)c2ccc(C)c(Cl)c2)CC1 |
O=C(CCC1CC[NH2+]CC1)NC1CC=CCC1 |
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