smiles
stringlengths 3
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C(COCC1CS1)OCCOCC1CS1 |
CC(C[NH2+]CC1CCCO1)Sc1cccc(F)c1 |
O=C(NCC(Cc1cccnc1)c1ccccc1)c1cccnc1 |
Cn1cnnc1CC[NH2+]C1CC(c2cccc(Br)c2)C1 |
CN(C(=O)c1cccc(Nc2nc(=O)c3ccccc3[nH]2)c1)C1CC[NH+](C)CC1 |
CC(Oc1nncc2cc(-c3cccc(C(N)=O)c3)ccc12)C(F)(F)F |
Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)S(=O)(=O)c2ccc(Cl)cc2)c1 |
CCCCCNc1nc(NCC)nc(N(C)C)n1 |
CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC |
Cc1ccc(C(O)C[NH2+]Cc2nc3c(s2)CC(C)CC3)cc1 |
NC(=O)C=C1CN=C(c2ccccc2Cl)c2cc(CCl)ccc2N1 |
CCN(C(=O)CC[NH+]1CCN(C)CC1)C1CCS(=O)(=O)C1 |
OC(CNc1cc(C(F)(F)F)cc(Cl)n1)c1ccccc1 |
CC(C)C(CO)NC(=O)Cc1cccc2nsnc12 |
Cc1cc(C)c2nc(NC(=O)C3CNNC3c3ccccc3)sc2c1 |
CCOC(=O)CC(=O)N(CC(=O)c1ccc(F)c(C)c1)c1ccccc1 |
Cc1ccc2c(c1)c1c3n2C(=O)C(C)(c2ccccc2)COC3C[NH+](C)C1 |
COc1ccc(C(C)(C)C)cc1NC(=O)CSCc1ccc(F)cc1 |
CN(C)C(=O)c1ccc(N2CCC(C)(C)CC2)nc1Cl |
CCCn1ncc(Cl)c1C([NH2+]C)c1ccsc1 |
CC1CC2C(=O)N(C3CCCCC3(C)C(=O)[O-])C(=O)C2C1 |
Cc1cc2c(c3c1C(C)CCC3=O)C(C)(C)CC2(C)C |
CCC(O)(C[NH3+])Cc1ccc(F)cc1 |
CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OCc2ccncc2)cc1Cl |
CCCCN(CC1CCC[NH2+]1)C(=O)Cc1cccc(C)c1 |
CCC[NH2+]CCCCC[NH+]1CCCC1CC |
CC(CO)(Nc1cccc(N)c1[N+](=O)[O-])c1ccccc1 |
C#CCOC1(C)CC2(C(=O)Nc3ccc(OC)cc3)CC(C)(OCC#C)OC2(C)O1 |
C=CCOc1cc(C(F)(F)F)nc(N)n1 |
Cc1ccc(C(C)(C)NC(=O)CC2CCCC(=O)N2)cn1 |
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2CCC(C(OP(=O)([O-])[O-])C3CC(n4cc(F)c(=O)[nH]c4=O)OC3CO)O2)c(=O)n1 |
CCC(C)c1ccc(NC(=O)CSCc2ccc(Cl)cc2)cc1 |
CCN(c1ccccc1C)S(=O)(=O)CC1CCC[NH2+]C1 |
COc1cccc([Ge](C)(C)C)c1 |
CC1CCCCC1NC(=S)N1CCN(c2ncc(Br)cn2)CC1 |
COc1cccc(OC)c1C(=O)N1C(C)CC2C[NH2+]CC21 |
CCN(CCn1cccn1)c1ncccc1C(=O)N(C)C |
CC1CC[NH+](C(CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c2cccs2)CC1 |
CC(C[NH+](C)CC1(O)CCOCC1)C(N)=[NH+]O |
COC(=O)c1ccc(NC(=O)C(C)=C(C)C(=O)[O-])cc1 |
Cc1ccccc1CC(NC(=O)C(CCC(=O)[O-])NC(=O)C([NH3+])CC(=O)[O-])C(=O)N(C(=O)CCC(=O)[O-])C(C(=O)NC(CC(C)C)C(=O)NC=CCCB(O)O)C1CCCCC1 |
O=C(NCc1ccccn1)c1cncc(N2CCN(c3ccc(F)cc3)CC2)c1 |
COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)C[NH+](CCc1ccccc1OC)CO3 |
Cc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1I |
CC(C)(C)OC(=O)NC1CCCC(C[NH3+])C1 |
Cc1ccc(F)c(-c2cc(CC#N)c(C)s2)c1 |
C=C(C)C(=O)OCCOc1cccc(N(CC)CC)c1 |
CC(CN(C)C(=O)NC1CC2CCC1(C)C2(C)C)C(=O)[O-] |
CC(CNC(=O)c1c[nH]c2cc(N)ccc12)[NH+](C)C |
Cc1nc(Cl)c(NCC2CC[NH+](C(C)C)C2)nc1C |
NC(=O)C1CC[NH+](CCc2ccc(NC(=O)COc3cccc(NC(=O)c4ccco4)c3)cc2)CC1 |
Cn1c(=O)c2ccccc2n2c(COC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)nnc12 |
C=C(C)C(C)CC(C)CCCCC |
COC1(C(C)(C)O)CCC(=O)C2(CCCCO2)O1 |
CCN(CC(F)(F)F)C(=O)c1c(C)[nH]c(C(=O)[O-])c1C |
CC[NH+](CC)Cc1cc(C(N)=S)ccc1F |
O=C(c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2cc3ccccc3s2)c1)N1CCC(c2cccnc2)C1 |
C=C(C)COCCNC(=O)c1cc(F)c(F)cc1C(=O)[O-] |
CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCC(CCc3ccc(C)cc3)CC2)cc1 |
O=C(Nc1ccc(Cl)cc1C(F)(F)F)NC1CC[NH2+]C1 |
CC[NH2+]CC(C(C)C)N1CC(C)OC(C)(C)C1 |
COc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2Br)cc1Br |
O=C(OCc1ccccc1)N1CCCC1C(O)O |
O=C(CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)NC1CCS(=O)(=O)C1 |
COc1ccc(COc2ccc(-c3ccc(-c4[nH+]c(C=O)cn4COCCS(C)(C)C)cn3)cc2)cc1 |
COc1ccc(C(=O)c2ccc(OC)cc2Cc2ccc(Br)cc2)c(Cc2ccc(Br)cc2)c1 |
Cc1cnc(Nc2nc3ccccc3o2)s1 |
O=C(OC(CCCCO)CCCCO)c1ccccc1 |
C[NH2+]C(C)c1nc(CCCO)no1 |
COc1ccc(CNc2cc(F)cc(C(=O)[O-])c2)cc1OC |
Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC(C)(C)[NH3+])c2c1 |
COc1ccc(-n2cc(-c3ccnc(C(C)C)n3)c(C)n2)cc1 |
CC(C)CNC(=O)N1CC[NH+](Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 |
COC(=O)c1cc(Cc2ccc(Oc3ccc(Cc4ccc(OC)c(C(=O)OC)c4)cc3)cc2)ccc1OC |
COC(=O)c1sccc1OCC(=O)OC(C)(C)C |
CCCC=CCCCCCCCCCCCCCCOC1C(CO)OCC(O)C1O |
O=c1ccc2c(n1-c1cccnc1)COc1cccnc1-2 |
Cc1nnc(SCc2cccnc2)c2c1cnn2-c1ccccc1 |
COc1ccc(-c2cc(C[NH3+])[nH]n2)cc1NC(C)=O |
CCN(CC)C(=O)c1cccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)c1 |
Cc1cc(Br)cc(NC(=O)C(C)(C)CCl)c1 |
C[NH2+]CCCC(NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCC(C)CC1 |
COc1ccc(C(Oc2ccccn2)C(F)(F)I)cc1 |
N=Cc1cc(Nc2ncnc3[nH]ncc23)ccc1N |
CSCCC([NH3+])C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)[O-] |
CCCCC(=O)C(CC(=O)c1cccc(O)c1)c1cccs1 |
CCCCCCC=Cc1nc2ccccc2cc1CCCCCC |
O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)cc1 |
CCCN(C)c1ccc(C[NH2+]CC(C)C)c(Br)c1 |
N#Cc1ccccc1C(=O)C1=NSc2ccccc2C=C1 |
Cc1cc(C(=O)Nc2ccc(C#N)cn2)ccc1[N+](=O)[O-] |
CCCn1c(NC(=O)CCCc2nc(-c3ccccc3)no2)nc2ccccc21 |
CCC=Cn1nnc(N)c1-c1ccccc1 |
Oc1[nH]c([S-])cc1N1C=[NH+]c2ccccc2C1 |
CCOc1ccc(Oc2cc(CNC(=O)C(NC(=O)c3ccccc3)c3ccccc3)ccn2)cc1 |
OCC(COc1ccc2c(c1)CCC2)([NH2+]C1CC1)C1CC1 |
CC(C)(C)C(=Cc1ccc(Cl)cc1)C(=O)C(=Cc1ccc(Cl)cc1)C(C)(C)C |
Cc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1NC(=O)C1CCCN1C(=O)C1CC[NH+](C(C)C(=O)Nc2cccc(C(=O)Nc3ccccc3)c2C)CC1 |
COc1cccc(-n2nc(Cc3c(Cl)cccc3Cl)c(=O)n(CC([NH3+])c3ccccc3)c2=O)c1F |
CCCCn1c(N)c(N(C(=O)CN(CC#N)C2CC2)C2CCCC2)c(=O)[nH]c1=O |