smiles
stringlengths 7
778
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C[NH2+]C(c1c(OC)cc(OC)cc1OC)C1CC1(C)C |
COc1cccc(C(=O)Nc2c(C)nn(c3ccc(C)cc3)c2C)c1 |
O=S(=O)(Nc1ccc(F)c(Nc2ncccc2c2ncnc3nc[nH]c32)c1F)N1CCOCC1 |
Cc1nn(C)cc1c1nc(C2CC2)n(C2CC2)c1N |
CCC(=O)N1CCCc2cc(F)ccc21 |
O=C(C[NH+]1CCC(c2ccc(O)cc2)CC1)NC1CCOc2ccccc21 |
Cc1cccc(C)c1C[NH+]1CCCC(=O)C1 |
OCC(O)(c1ccccc1)c1ccccc1F |
C#CCC(C)NC(=O)c1cc([S-])ccc1F |
O=C([O-])c1cn(CCNS(=O)(=O)c2ccccc2Br)nn1 |
CC1CC1C[NH+]1CC(C[NH3+])C(c2ccccc2)C1 |
C[NH+]1CCCC(C(=O)N2CC(Oc3cccc(C(F)(F)F)n3)C2)C1 |
COc1ccc(CNC(=O)Nc2ccc(n3cccn3)c(Cl)c2)cc1OC |
CCOc1ccc(CC(N)=O)cc1[NH+]=C1SC(=C2Sc3ccccc3N2C)C(=O)N1Cc1ccccc1 |
Cc1ccc(SCCC(=O)Nc2nnc(CCNC(=O)c3cccc(Br)c3)s2)cc1 |
CN(C)C(=O)Sc1ccccc1NC(=O)c1ccnc2c(C(N)=O)cnn12 |
CCOc1ccccc1C(CC)NC(=O)C[NH2+]CC1CC1 |
COc1ccc(NC2CCC(OC)CC2)cc1C |
CC(c1ccc(S(C)(=O)=O)cc1)[NH+](C)CC1CCCCO1 |
O=C(NCC1CCCCO1)c1cncc(C#CCO)c1 |
Cc1ccccc1CC(O)Cc1c(C)nn(C)c1C |
Nc1ccc(c2ccc(C(=O)Nc3cc4oc(N5CCOCC5)nc4cc3N3CCCCC3)o2)cn1 |
O=C(NC1CC2C[NH2+]C1C2)c1cnc2sccc2c1 |
CN(C)c1ncc(NC(=O)c2cccc(F)c2)cn1 |
CCCCC(C(N)=O)(c1ccccc1Br)N(CC(=O)[O-])C(=O)c1ccc(CN2CC(=O)NS2(=O)=O)cc1 |
C[NH2+]C1CCC(N(C=O)Cc2cc(c3ccc(C(N)=O)cc3)ccc2OC)CC1 |
CCNC(NCc1cc2ccccc2o1)=[NH+]Cc1ccc(F)cc1 |
Cc1cc(C)n(CC[NH2+]C2CCCCC2)n1 |
Fc1ccc(C(c2ccc3ccccc3c2)N2CCC[NH2+]CC2)c(F)c1 |
CCCCCC([NH2+]CC)c1cc(F)ccc1C |
CCOC(CN=Cc1cc(C)c2[nH]c3ccc(Oc4ccccc4)cc3c2c1C)OCC |
Cc1cc(O)c(C[NH+]2CCC(C)CC2)c2c1C(=O)C(=Cc1cccc(F)c1)O2 |
Cc1nccn1CCC[NH+]1CCCC(c2nnc3ccccn23)C1 |
COc1ccc(S(=O)(=O)N(C)Cc2ccc(C#N)cc2)c2ccccc12 |
COc1cc(c2cc(c3cccc4c3OCO4)cc(NCCC(C)C)n2)ccc1O |
Cc1ccc(COc2ccc(C=NNC(=O)CN(c3ccc(Cl)c(C(F)(F)F)c3)S(=O)(=O)c3ccccc3)cc2)cc1 |
Cc1nnc(C)c2c(C)n(c3ccc(Cl)cc3)c(C)c12 |
NC(=O)c1ccccc1C[NH2+]CC(O)c1ccsc1 |
CCC(C)S(=O)(=O)c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(S(=O)(=O)C(C)CC)cc21 |
CCCCOc1cc(CC(C[NH3+])c2ccccc2Cl)ccc1OC |
O=S(=O)(CCC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 |
COc1ccc(n2nc(C3(CO)CCC(OC(C)=O)CC3)cc2c2ccc(C)cc2)cc1 |
CCOc1ccc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 |
NC(=S)c1c(F)cccc1OC1CCOC2(CCCC2)C1 |
COc1cc(Br)cc(C)c1NC1CCc2ccccc2C1 |
Cc1cccc(C(O)=C(C(=O)Oc2c(C)cc(C)cc2C)c2nc3cc(C)ccc3oc2=O)c1 |
CCCCNC(=O)CSCC(O)c1ccccc1 |
Cc1csc2c(=O)n(CC(O)CCl)cnc12 |
CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O |
CN1CC[NH+](C)C(C(O)Cc2ccc(Br)s2)C1 |
Cc1ccc(N(c2ccc(Br)cc2)c2ccc(c3ccc(c4ccc(c5cc(c6ccc(c7ccc(c8ccc(N(c9ccc(C)cc9)c9ccc(Br)cc9)cc8)c8nsnc78)cc6)cc(c6ccc(c7ccc(c8ccc(N(c9ccc(C)cc9)c9ccc(Br)cc9)cc8)c8nsnc78)cc6)c5)cc4)c4nsnc34)cc2)cc1 |
O=C(C(c1ccccc1)C1CCCC1)N1CC[NH+](Cc2ccccn2)CC1 |
CCNC(=[NH+]CCC(=O)Nc1cccc(C)n1)N1CCN(C(=O)c2ccco2)CC1 |
Cn1ccc(CNC(=O)c2ccc(NN)nc2)n1 |
Cc1ccc(SCCC(=O)N2CCCc3c(N)cccc32)cc1 |
COc1ccc(c2cn3nc(C(C)C)sc3[nH+]2)cc1 |
OB(O)c1cccc(OC2CCOCC2)c1 |
O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccc(F)cc1F |
CCOC(=O)C1=C(c2ccccc2)[NH+]=C2SC=C(CC(=O)[O-])N2C1c1ccccc1C |
Cn1cccc1C(O)(CC[NH3+])C1CCOCC1 |
O=S(=O)(Nc1n[nH]c2ccc(c3nnn(Cc4ccccc4)c3C3CC3)cc12)c1ccccc1 |
CC([NH2+]CCc1ccccc1F)c1ccc(Cl)cc1 |
O=c1c2ccsc2ncn1Cc1nnnn1c1ccccc1 |
Cc1nc(CC(=O)[O-])oc1c1ccccc1 |
CNC(=O)c1nn(C)cc1NC(=O)c1cc(C(F)(F)F)[nH]n1 |
CCOC(=O)c1c(CSc2ccc(F)cc2)n(C)c2cc(Br)c(O)c(Cn3cnnn3)c12 |
C(=Nc1c(c2cccc3ccccc32)nc2n1CCS2)c1cccc2ccccc12 |
Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2cccc(C(=O)N3CCCC3)c2)CC1 |
CCc1ccc(CC([NH3+])C2CCC(C)O2)s1 |
CC(C)(C)C1(C(C)(C)C)c2ccccc2-c2ccc(N(c3ccc(c4ccc(c5ccc(C=C(C#N)C(=O)[O-])s5)s4)cc3)c3ccc4c(c3)C(C(C)(C)C)(C(C)(C)C)c3ccccc3-4)cc21 |
N#Cc1ccc(Cn2cc(C[NH3+])cn2)cc1 |
CCC(SC1=NOC(C)(C)C1)c1c(Cl)n[nH]c1Cl |
CCN(CC)c1ccc(c2cc(F)c(NN)c(N(CC)CC)c2)cc1 |
CCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC([NH3+])=C(C#N)C3c2ccc(Cl)cc2Cl)cc1Cl |
Cc1nc(NN)cc(OC2CCOCC2)n1 |
CC1(C)OB(c2ccc([Si](C)(C)c3ccccc3)cc2)OC1(C)C |
CCc1ccc(c2noc(CSc3ccc(S(=O)(=O)N(C)C)cn3)n2)cc1 |
Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 |
Cc1nn(C)c(C)c1CN(C)C(=O)c1ccc(c2cncc(C(N)=O)n2)cc1 |
Cc1ccc(NC(=S)NC(=O)CC2CCCC2)cc1NC(=O)C1CC1 |
CC(O)C1CCC[NH+](CCOc2ccc(F)cc2)C1 |
O=C([O-])Cc1ccc(NC(=O)c2c[nH]c(=O)[nH]2)cn1 |
O=C([O-])c1ccc(SCC(O)C(F)(F)F)nc1 |
C[NH+]1CCC(CNc2ccc(N3CCCC3)c(F)c2)CC1 |
CCC1CCCC(Oc2ccc(C(C)=O)cc2Br)C1 |
CC(C)(C)[SiH2]OC(C)(C)C1CCC(CC#N)CC1 |
CCOC(=O)c1ccc(OCc2ccc(C(N)=O)cc2)cc1 |
NC(=O)C1Cc2cc(Cl)c(Cl)cc2C([NH3+])C1 |
CC(C)(C)c1ccc(Cn2cc(CCO)nn2)cc1 |
O=C(CCc1cccc(Cl)c1Cl)Oc1ccc2c(c1)OCO2 |
C=CCCCC(F)C(=O)N1C(=O)OC(C)(C)C1C(C)C |
CC(C)(C)C([NH3+])C(=O)N1CC2CCCC2C1C(=O)NC(CC1CC1)C(=O)C(N)=O |
C[NH2+]CC1CCN(C(=O)c2nn(c3ccc(C)cc3)c3c2CCC3)C1 |
Cc1ccc(C)c(Cc2nc(C3CCCCC[NH2+]3)no2)c1 |
C[NH+](CCOCCO)Cc1nc2ccccc2s1 |
COC(=O)NCc1ccc(C(=O)NCC(C)(C)C)cc1 |
CCCc1ccc(S(=O)(=O)Nc2cscc2CC[NH+]2CCOCC2)cc1 |
CC(C)(CC(=O)NCCCN1CC[NH2+]CC1)C(=O)[O-] |
Cc1noc(C)c1CC(=O)C[NH2+]C1CCc2c(CC(=O)[O-])c3ccccc3n2C1 |
CC(Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl |