smiles stringlengths 7 778 |
|---|
Cc1cc(OCc2ccccc2)ccc1C([O-])=C1C(=O)C(=O)N(Cc2cccnc2)C1c1ccc(Br)cc1 |
O=C(c1ccc(Cl)cc1Cl)N1CCSC1=Cc1csc(Nc2ccc(F)cc2)n1 |
Cc1cccc(NC(=O)CCN(CC(C)C)S(C)(=O)=O)c1 |
CCCCn1nc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccc1=O |
CC(C)c1[nH+]c(S(=O)(=O)N2CCC(N3CC(CS(C)(=O)=O)CC3=O)CC2)cn1C |
Cc1ccc(c2nc3ccccc3c(C(=O)Nc3nc(c4ccc([N+](=O)[O-])cc4)cs3)c2C)cc1 |
N#Cc1cc(F)ccc1C1CCC([NH+]2CCC(NC(=O)N3C(=O)OCC3c3ccc(F)c(F)c3)C2)CC1 |
CCc1nn(C)c(CNc2cc(C)ccc2Br)c1Br |
CCNC(NCC1(CCO)CCOC1)=[NH+]Cc1cccc(C)c1 |
CN1CC(=O)N(C2CCCC2)Cc2c(NC3CCCC3)ncnc21 |
CNC(=O)C1CCCN(C(=O)c2nn(c3ccccc3Cl)cc2C)C1 |
Cc1cc(N(c2ccccc2)c2ccccc2)ccc1c1c(C)ncc[n+]1C |
CCCCC(CC)COC1=C(C#N)CSC1 |
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC=CCCCCCCCCCCC |
CNc1nc2cnc(c3ccc(S(C)(=O)=O)cc3)cc2n1c1cccc(F)c1 |
Cc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c(C)n1c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 |
Cc1ccc(F)cc1NC(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)NCC(=O)Nc3c(C)cccc3C(=O)Nc3ccc(F)c(F)c3)CC2)c1C |
Cc1ccccc1NC(=O)c1cncn1C |
CCOc1cccc(C=Cc2nc3cc(S(=O)(=O)CC)ccc3o2)c1OC |
COc1coc(CCCC2CN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CCN2C(=O)c2nc3c(s2)C[NH2+]C(C)C3)cc1=O |
CCOc1cccc(c2nc3cc(CCC(C)([NH3+])COP(=O)([O-])[O-])ccc3o2)c1 |
CC(=O)N(CCC(=O)Nc1c(F)cccc1F)Cc1ccccc1C |
CCCc1ccccc1NCc1noc(C)n1 |
CC(C)(C)OC(=O)NCCC[n+]1cc(c2ccc(OCC(ON=C(C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2)cn1CCNC(=O)OC(C)(C)C |
CC(C)Cn1ncc2cc(C(F)(F)F)cc(Cn3ncc4cc(C(=O)[O-])ccc43)c21 |
CC(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1I |
O=C(c1ccc2c(c1)COC2)N1CCCOCC1 |
[NH3+]C1CCN(C(=O)CSC(F)(F)F)C1 |
CCC(C[NH3+])N1CCN(c2ccccc2F)CC1 |
CC(CCCO)N1CCC([NH2+]C2CC2)C1=O |
COc1cc(CO)ccc1OCc1cn2ccccc2[nH+]1 |
COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1nc(c2ccc(C)cc2)ccc1=O |
O=C(Nc1cc2c(oc1=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)c1ccccc1 |
C=C(C)CCc1cc(C2CC(=O)c3c([O-])cc(O)c(O)c3O2)ccc1O |
COC(=O)c1cccc(NC(=O)NCc2c(C)nn(C)c2C)c1 |
CCCOc1ccc(C2C(c3ccc(OCC)c(Cl)c3)=C(O)C(=O)N2c2ccc(C)c(Cl)c2)cc1 |
CCC1(C2CCC(C(F)F)CC2)C=CC(c2ccccc2)C=C1 |
O=C(NC1CCS(=O)CC1)c1ccc(Br)cc1F |
N#Cc1ccc(NCc2ccc3cnccc3c2)c(Br)c1 |
CCCCCC(CCCCC)=C1CCCCN1C=CCc1ccnc(=O)[nH]1 |
Cc1ccc(C(=O)Nc2ccc(SC3CC(=O)N(C)C3=O)cc2)cc1 |
CC(C)(C)OC(=O)NCCc1ccc(NC(=O)Cn2cc(CBr)nn2)cc1 |
CC(CO)NC(=O)NCC1CCC[NH+]1Cc1ccccc1 |
CCOc1ccc(NCC(=O)NN=Cc2ccccc2)cc1 |
CCC[NH2+]Cc1ccc(OCC(C)OC)c(OC)c1 |
COc1ccc(C2c3nc[nH]c3CC[NH+]2Cc2ccccc2C)cc1 |
CCCCC(C(CC)[S+]1c2ccccc2Oc2ccccc21)[S+]1c2ccccc2Oc2ccccc21 |
CCC[NH2+]C(c1cc(C)ccc1OC)C1CCCOC1 |
CC(Nc1ccc(Cl)c(C#N)c1)C1CCC[NH+](C)C1 |
COCCC([NH3+])c1nc2ccc(F)cc2s1 |
CC(=O)N1c2ccc(CCC(=O)[O-])cc2CC1C |
O=C(C1CC=CCC1)N1CC(c2nc(c3ccc[nH]c3=O)no2)C1 |
O=C(Oc1cc(F)c(F)c(F)c1F)Oc1c(F)c(F)c(Cl)c(F)c1F |
COC(=O)c1ccc2ccc(c3ccccc3OC)nn12 |
COc1ccccc1OCC[NH2+]C1CCCSC1 |
CN(CC(C)(C)O)c1nccc(C(N)=[NH2+])n1 |
C[NH+]1CC(n2cncc2C[NH3+])C1 |
CC1=C(CCC(C)OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1=O |
CN(C)c1nc2sc(C(=O)N(C)C3CCCC3)cc2s1 |
COc1ccccc1OCCN1C(=O)SC(=Cc2cc(Cl)cc(Br)c2O)C1=O |
CCCn1c(=O)c2[nH]c(Cc3ccc(OS(=O)[O-])cc3)nc2n(CCc2ccc(N)cc2)c1=O |
Cc1ccc(OCC(C)[NH2+]Cc2cc(Br)c(Br)o2)cc1 |
Cc1nc(CNc2cnccc2C(=O)[O-])cs1 |
CCC1CC([NH2+]CC(C)(O)CO)CCO1 |
C[NH2+]Cc1cccc(Cl)c1OC(C)C(=O)NC(C)(C)C |
COc1ccc(CCN2C=CC=C3C(=O)Oc4ccccc4[NH+]=C32)cc1O |
CCn1cc(C2OCCC2C(=O)N2CCOC(C(C)(C)C)C2)cn1 |
CC(=O)c1cc(OC2CC(C)CC(C)C2)ccc1N |
Cc1nn(CC(C)C[NH2+]CC(C)C)cc1Cl |
CC[NH+]1CCc2c([nH]c3c(C)ccc(CCOS(C)(=O)=O)c23)C1 |
CC(C[NH+]1CCOCC1)C(=O)NC1C(=O)NCCC1C |
O=C(Nc1ccc(Cl)cc1Cl)c1cccn(Cc2cccc(F)c2)c1=O |
CCc1nn(C)c(CC)c1CNC(=[NH+]C)N1CCN(c2cccc(OC)c2)CC1 |
O=C(NC(NCCC(c1ccc(F)cc1)c1ccccn1)=[NH+]CCCc1cnc[nH]1)Oc1ccccc1 |
CCOC(=O)c1ccc2oc(=O)c(C(=O)OC)cc2c1 |
CNC(=O)c1ccc(C(=O)N2CCCCC2Cn2cccn2)cn1 |
Cc1cncc(C(NN)C(F)F)c1 |
CCN(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1cc(F)ccc1OC |
Cc1ccc(NC(=O)c2nccnc2N)cc1C(=O)N1CCCCC1 |
Cc1cc(C)c(Cn2cccc2CNC(=O)NC2CCCCC2)c(C)c1 |
CC(C)(C)c1ccc(C([NH3+])C2CCCCCC2)cc1 |
CC(Cl)C(=O)Nc1ccc(c2nnnn2C2CC2)cc1 |
CS(=O)(=O)c1nc2c(C#N)c(Cl)ccc2[nH]1 |
COc1cc2c(cc1OC)C(=O)N1C=C(c3cccc(F)c3)CC1C=N2 |
CS(=O)(=O)CCOCC1(O)CCC2(Cc3ccccc3)c3ccc(C(=O)[O-])cc3CCCC2C1 |
CN(CC(=O)NC1CCN(C(=O)c2ccoc2)CC1)C(=O)c1ccc(Br)s1 |
O=c1c(Br)cc(Br)cn1CCNC1CCS(=O)(=O)C1 |
O=C(Nc1ccc(O)cc1)c1c[nH]c(=O)cc1[O-] |
CCc1nnc(NC(=O)c2ccc(N(C)C)cc2)s1 |
CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc2c(C3(c4c[nH]c5c(C(=O)[O-])cccc45)C=c4ccccc4=C(C(N)=O)C3)c[nH]c12 |
C[NH2+]CC1CCN(c2ccc3c(c2)CCC3)C1 |
CSC1CCC(Nc2ccnc(N)n2)CC1 |
CCN1CC[NH+](CCOc2cnc(c3nc4ccc(OC(F)(F)F)cc4[nH]3)c(OC)c2)CC1 |
CCCCn1nc(C)c(C=CC(=O)OC(C)C(=O)NCc2ccc(F)cc2)c1Cl |
COc1ccc([n+]2[nH]oc(=O)c2CNC2CC(=O)N(c3ccc(C(N)=O)cc3)C2=O)cc1 |
CCCN(Cc1nc(=O)c2ccc(Cl)cc2[nH]1)C(=O)CCC1CCCC1 |
CC(=O)N(c1c(C)cccc1C)c1c(c2ccccc2F)nc2cc(C)ccn12 |
CN(C)c1cc(NC2CCC(CNC(=O)c3cccc4c3-c3ccccc3C4=O)CC2)[nH+]c2ccccc12 |
CN1CC2CC(O)CC1C[NH2+]2 |
CC(=O)N1CCN(C(=O)CN2C(=O)NC(CC(C)C)C2=O)CC1 |
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