smiles
stringlengths 2
148
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COCCN1CCC[C@H](N[C@@H](C)c2ccc(OC)c(F)c2)C1 |
O=C(CSc1ccc2c(c1)OCCO2)N[C@@H](c1ccccc1)c1cccs1 |
Cc1ccc([C@H](CNc2ncnc3ccc(F)cc23)[NH+]2CCOCC2)o1 |
COc1ccc(CC(=O)N2CCN(C(=O)[C@H]3C[C@@H]3c3ccc(F)cc3)CC2)cc1OC |
CC1(C)CCC[C@@](C[NH3+])(Cc2cccc(F)c2F)[C@H]1O |
CCC(C)(C)c1ccc(OC(=O)c2cccc(C)c2)cc1 |
Cc1nc(C2CCN(C(=O)NCc3cn4ccsc4n3)CC2)no1 |
CCc1ncc(CNC[C@@H](CC)Oc2ccccc2F)s1 |
CO[C@H](C)c1nc(C[NH+](C)[C@H]2CCN([C@H](C)c3ccccc3)C2)cs1 |
CCN(CC)C(=O)N[C@H](C(N)=[NH2+])C1CC1 |
Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cn1 |
c1cncc(-c2n[nH]cc2C[NH+]2CCO[C@@H](c3ccsc3)C2)c1 |
[NH3+]CC1([NH+]2CCO[C@H]3CCC[C@@H]32)CCC1 |
O=C(NCCCc1ccccc1)NCc1ccnc(OC2CCC2)c1 |
CC[C@@H](C)NS(=O)(=O)c1ccc(Cl)c(Cl)c1 |
O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(Cc2nc3ccccc3o2)CC1 |
CSc1cccc(NC(=O)N[C@@H](c2ccccc2)c2nnc(-c3ccccc3Cl)o2)c1 |
CCN(C[C@H]1CN(CCCc2cnn(C)c2)CCO1)c1cccn[nH+]1 |
N#Cc1ccc(/C=C/C[NH+]2CCO[C@@H]3CCCC[C@@H]32)cc1 |
Cn1cc[nH+]c1C(=O)c1ccc(NC(=O)COc2ccccc2-c2ccccc2)cc1 |
COC(=O)Cc1csc(NC(=O)N[C@H]2CCCc3ccc(F)cc32)n1 |
Cc1c(CO)nnn1-c1ccccc1 |
C[C@H]([NH2+][C@H](C)Cn1cncn1)c1ccccc1N(C)C |
CCC[C@@]1(C)CCCN(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)C1 |
CCCC[C@H](COC)NS(=O)(=O)c1cnn(C)c1 |
C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)NC1CCCCC1 |
CCOC(=O)[C@@]1([NH3+])CCC[C@H]1CC[NH+](C)C(C)(C)CC |
COCCNCC(=O)NCCC[NH3+] |
Cc1ccc(-c2[nH]ncc2CNCC2(c3ccccc3F)CC2)o1 |
Cc1cc(C(=O)N(CCN(C)C)c2nc3ccc(OC(F)(F)F)cc3s2)on1 |
Cc1ncn(C[C@H](C)N[C@H]2CCc3cc(F)ccc32)c1C |
Cc1ccc(O)c(C(=O)N[C@H]2CC[NH2+]C[C@H]2C)c1 |
CC(C)[C@H](NC(=O)[C@@](C)([NH3+])C(F)(F)F)c1ccc(F)cc1 |
CCN(CC)C(=O)CCC(=O)N[C@H]1CCCc2c1cnn2C |
C[C@@H]([NH2+]CC(=O)N(C)C)c1cc(F)cc(F)c1 |
CCc1nn(C)cc1CN[C@H]1CCc2ccc(C)cc21 |
Cc1noc(C(C)C)c1C(=O)NCCNc1ccc2ccccc2n1 |
N#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCOC[C@@H]1C1CC1 |
Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCc6ccccc6C5)CC4)nnc(C)c3c2C)cc1 |
COC(=O)C(C)(C)[C@H]1CCCN(C(=O)NCc2ccc(C)cc2N(C)C)C1 |
CNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CC[NH+](Cc2ccc(OC)cc2)C1 |
CN1CC[NH+](CCCCNCc2c(Cl)cccc2Cl)CC1 |
CCOC(=O)c1ccc(NC(=O)C2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1 |
COc1ccc(OC)c([C@H](C)N[C@@H](C)c2ccc(C#N)cc2)c1 |
CSc1ccnc(-c2nc([O-])c3cc(C)sc3n2)c1 |
CCN[C@@H](c1sccc1C)[C@](C)(CC)N1CCCC1 |
Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH+]1CCc2ccccc2C1 |
C[C@H](NC(=O)N(C)[C@@H]1CCC[C@@H](C)C1)c1ccc(NC(=O)C2CC2)cc1 |
O=C(Nc1cccc2ncccc12)c1cc(Br)ccc1-n1cnnn1 |
CSc1nccc(NCc2cc3n(n2)CCCN(C(C)=O)C3)n1 |
Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCc2ccccc2Cl)c1C |
COc1ccc(CCNc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)cc1OC |
O=C(NC[C@@H](Cc1cccc(F)c1)N1CCCC1=O)[C@@H]1CC=CCC1 |
Cc1ccc(NC(=O)N[C@H](CO)c2ccc(Cl)cc2)c(F)c1 |
Cc1cc(F)ccc1CCNS(=O)(=O)[C@@H](C)C#N |
O=C(CS(=O)(=O)c1nnc2ccc(C(F)(F)F)cn12)NCC1CC1 |
CCc1[nH]c2c(CNC(=O)CCc3n[nH]c(C)n3)cc(C)cc2c1C |
CC(=O)n1c(-c2nc3ccccc3o2)[nH+]c2ccccc21 |
C[C@H](CNC(=O)CCN1CCCC1=O)N1CCc2sccc2C1 |
[O-]c1cc(C2CCN(Cc3c(F)cccc3F)CC2)nc(-c2ccccn2)n1 |
C[C@H](c1nc2c3cnn(C)c3ncn2n1)n1nc(C(F)(F)F)cc1C1CC1 |
CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21 |
Cc1nn(C)c2sc(C(=O)Nc3ccc(N4CCC(C)CC4)cc3)cc12 |
CCOC(=O)c1sc(NC(=O)CO[C@H]2CCCC[C@@H]2C)cc1C |
C=C(C)C[NH+](CC)CC(=O)NC1CCN(C(=O)c2ccoc2)CC1 |
C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)C(=O)N1CCc2ccccc21 |
CC(C)[C@@](O)(C(=O)[O-])C1CCCC1 |
C=CCNc1nnc(S[C@@H](C)C(=O)OC)s1 |
O=C(NCCCSc1nccs1)c1cnn2cc(Br)cnc12 |
CC(C)n1c([C@H]2CCC[NH+]2Cc2ccc(S(=O)(=O)N(C)C)o2)nc2ccccc21 |
CCc1ccccc1NC(=O)CSc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 |
Cc1ncccc1C(=O)NCc1cccnc1N(C)Cc1ccccc1 |
CCc1ccc(O[C@H](C)C(=O)NCc2ccc(OC(C)C)cc2)cc1 |
O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cc2c(nc3sccn32)s1 |
CC(C)(C)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)cc1 |
CC(C)C[C@H](O)C[NH2+]C1CCC(C(=O)OC(C)(C)C)CC1 |
O=C(Nc1ccc(N2CCCC2)[nH+]c1)c1cc(-c2cccs2)[nH]n1 |
CCC[NH2+][C@]1(C(=O)[O-])CC[C@@H](n2cc[nH+]c2C(C)C)C1 |
C[NH+](C)[C@@H]1CC[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1 |
CC(C)[C@@H]1CN2CCC[C@@H]2CN1Cc1nccn1C |
COc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3cc(C)nc4ccccc34)n2)cc1 |
CCC[NH+](CC(=O)OCC)Cc1sccc1OC |
CSc1ccccc1/C([O-])=N/c1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1 |
COc1ccc(C)cc1N1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NC1CCCCCCC1 |
COCCCNC(=O)N(C)[C@H]1CCC[C@@H](C)C1 |
CC[NH+](C(C)C)[C@H](CN)c1cc(OC)c(OC)cc1OC |
Cc1ccc(-n2cnc3cc(C(=O)Nc4cc(C)on4)ccc32)c(C)c1 |
COC[C@@H](O)C[NH+]1CCC([NH2+][C@H]2CCc3[nH]c4ccccc4c3C2)CC1 |
CCc1nn(C)cc1CNC(=O)NC[C@H](O)c1cccc(OC(F)F)c1 |
O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)Nc1ccccc1Cl |
CCc1cccc(S(=O)(=O)NCC2([NH+](C)C)CCOCC2)c1 |
CC[C@](C)([C@@H](O)Cc1cccc(F)c1)[NH+](C)C |
CC(=O)Nc1ccc(C(=O)OCc2cc(-c3ccco3)on2)s1 |
COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3ccccc3F)n2)cc1OC |
Nc1nnn(CCc2cccnc2)c1C1CC1 |
C[C@@H](NC(=O)c1cccc(F)c1)C(=O)N1CCC2(CC1)[NH2+]CCc1[nH+]c[nH]c12 |
Cc1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)c(C)n1 |
COc1ccc(S[C@@H](C)C(=O)Nc2ccnc(C)c2)cc1 |
Cc1c(F)cccc1S(=O)(=O)NCCc1cscn1 |
Cc1cccc([C@H]2CCCN2C(=O)Nc2cc[nH+]cc2)c1C |