smiles
stringlengths 2
148
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COc1cc(CNC[C@H](OC)c2ccc(F)cc2)ccc1OC(C)C |
O=C(NC[C@H](O)c1cccc(OC(F)F)c1)[C@H]1OCCc2ccccc21 |
CC(C)n1nccc1/N=C(\[O-])[C@H](C)[NH+]1C[C@@H](C)C[C@@H](C)C1 |
CC(C)(C)C[C@H]1CCCN1Cc1cc[nH]c1 |
Cc1ccc(-n2ncc3c(O)nc(SCC(=O)OCc4ccccc4)nc32)cc1C |
COc1ncccc1CO[C@@H]1CCNC1 |
C=CC[NH+](CC(=O)[O-])Cc1nc(C)cs1 |
CCCCN(Cc1cccn1C)C(=O)CN(CCCOCC)C(=O)Nc1ccc(OC)cc1OC |
CCN(CC)CCN1C(N)=[NH+]C[C@]1(C)c1nccs1 |
C[C@H](NC(=O)CNc1ccc(NC(=O)C2CC2)cc1)c1ccccc1 |
[NH3+][C@H]1CCCCC[C@@H]1C(=O)NCCc1cccc(F)c1 |
CCC[NH2+][C@@H](c1ccncc1)c1ccc(Cl)c(OC)c1 |
Cc1cnc(N2CC[NH+](Cc3ccc(Sc4ncn[nH]4)o3)CC2)nc1N |
CCC[NH2+][C@H](Cc1c(Cl)c(C)nn1CC)[C@]1(C)CCCO1 |
Nc1ccccc1SCc1ccc(C(F)(F)F)cc1 |
CC(=O)c1cccc(O[C@@H](C)C(=O)N2CCC(C)CC2)c1 |
Cc1nc(C)c(CCC(=O)N2C[C@@H](C)OC[C@@H]2C)c(=O)[nH]1 |
O=C(N1CCOCC1)N1CCN(Cc2ccn(C3CCCC3)n2)CC1 |
CCC(=O)Nc1ccc(S(=O)(=O)N(CC2CC2)c2ccccc2)cc1 |
CC(C)C(=O)N1CCCC[C@H]1c1cc2[nH]c3c(c(=O)n2n1)CN(Cc1cccs1)CC3 |
C[C@H]1CN(Cc2cc(F)ccc2C#N)CC[C@@H]1[NH3+] |
CC[NH2+][C@@H](c1ccc(F)cc1F)[C@@H]1CCOC2(CCC2)C1 |
COC(C[C@@](C)(O)C1(C[NH3+])CCOCC1)OC |
COC(=O)Nc1ncc(C[NH+]2CCC(C)CC2)s1 |
c1cnc(Oc2ccc(CN3CCC[C@H](c4ncc[nH]4)C3)cc2)cn1 |
CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 |
CCCC[C@H](C(=O)[O-])[C@@](C)(O)c1cc(Cl)ccc1Cl |
C=CCNC(=O)NCC1(c2cccc(C(F)(F)F)c2)CC1 |
Cc1cc(C)cc(NC(=O)[C@@H](C)Sc2nnc(-c3ccoc3C)n2C)c1 |
COC(=O)C(C)(C)[C@@H]1CCCN(c2cc(C)nc(C(C)C)n2)C1 |
O=C(Nc1cccc(F)c1F)c1c[nH]c2nccc(Cl)c12 |
CC(C)CNS(=O)(=O)c1ccc(C(=O)N(C)[C@@H](C)c2ccccn2)cc1 |
N#Cc1ccccc1S(=O)(=O)N1CCn2cncc2C1 |
CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc(OC)cc1 |
C[C@H](c1ccncc1)[C@H](C)c1ccncc1 |
Cc1cnc(N[C@@H]2CCCN(c3ccccc3F)C2=O)nc1 |
CCOc1ccc(NC(=O)NCc2ccc3c(c2)N(C(=O)c2ccccc2)[C@H](C)C3)cc1 |
CC[NH+](C[C@@H]1CCCC(C)(C)[C@@H]1[NH2+]C)[C@@H](C)COC |
Cc1nc(N)nc(COc2ccccc2Cl)c1C(=O)N(C)C |
CN(C)Cc1ccc(C(=O)NCCc2nc3ccccc3s2)cc1 |
Cc1ccc(NC(=O)COc2cccc(C(F)(F)F)c2)c(Cl)c1 |
COc1ccc(F)c(F)c1CN1CCCC[C@@H]1c1ccccn1 |
CC[NH+](CC(C)(C)C[NH3+])[C@H]1CCC[C@H](C(F)(F)F)C1 |
COC(=O)[C@@H](C)C[NH+](C)Cc1c[nH]nc1-c1cccnc1 |
Cc1ccc(O[C@@H](C)[C@H](C)O)c(Cl)c1 |
CCn1c([C@H](C)N[C@@H](C)c2ccc(C#N)cc2)nc2ccccc21 |
Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3cccnc3)cnn2c1C |
C[NH+]1CCC[C@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)C1 |
CCc1ccc(NC(=O)CSc2nc(=O)n(C[C@@H]3CCCO3)c3c2CCCC3)cc1 |
CCN(CC(C)(C)O)C(=O)[C@H]1COc2ccccc2C1 |
C[NH+](C)CCNC(=O)c1ccc[nH+]c1N1CC[NH+](C)CC1 |
CCN(CC)CCNC(=O)c1c([O-])c2c([nH]c1=O)CCCC2 |
Cc1ccc2c(c1)[C@@H](N[C@@H]1CCc3ccccc31)CO2 |
[NH3+]CCc1cn(CCC[C@H]2CCCO2)cn1 |
COC(=O)[C@@]1(N)CC[C@@H]([NH+](C)[C@@H](C)C2CC2)C1 |
CC[C@@H](C)[NH+](C)Cc1ccc(-c2ccccc2C[NH3+])cc1 |
O=c1c(C(c2ccccn2)c2c([O-])oc3ccccc3c2=O)c([O-])oc2ccccc12 |
Cc1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1[O-] |
CCCc1noc(CCCC(=O)N[C@H]2C[C@](C)(OC)C2(C)C)n1 |
C[C@@H]1CCC[C@H](Nc2ccc3n[nH]c(C(N)=O)c3c2)C1 |
CCOc1ccc(OCC(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1 |
CC(C)(C)C[C@H](CO)[NH2+]C1CC[NH+](CCc2ccccc2)CC1 |
Cc1ccc(NC(=O)Cc2cn(C)c3ccccc23)cc1N1CCCC1=O |
CCC[C@H]([NH2+][C@H](C)Cc1cc(C)n[nH]1)C1CC1 |
O=C(CC1CCCC1)NC1CCN(S(=O)(=O)c2cncc(F)c2)CC1 |
COc1c(CN[C@H]2CCCN(c3ncccn3)C2)c(C(C)C)nn1C |
OC1(C(F)(F)F)CC[NH+](Cc2csc(-c3ccsc3)n2)CC1 |
CCCn1nnnc1CSc1nnc(-c2ccccc2F)n1CC(C)C |
CC(=O)NCCCNC(=O)Nc1cc(Cl)ccc1N(C)C |
CC[C@H](C#N)Oc1cc(CN[C@@H]2C[NH+](C(C)C)C[C@@H]2C)ccc1OC |
COc1ccc(CCN(C)[C@H]2CCCN(c3cc(N(C)C)ncn3)C2)cc1OC |
CC(C)N(C)C(=O)C1CCN(C(=O)N[C@H]2C[C@@H]2c2cccc(Cl)c2)CC1 |
CC1=[NH+]C(=O)C2(CCN(C(=O)COc3ccc(Cl)c(Cl)c3)CC2)N1 |
N#Cc1csc(CN2CCC[C@H]2CN2CCCCC2)c1 |
CC[C@H]([NH2+]C1CCN(c2nc(C)cs2)CC1)[C@@H]1CCCO1 |
CC[NH+]1CCN(c2ccc(NC(=O)CSc3nccn3-c3cc(C)ccc3C)cc2)CC1 |
COc1ccccc1Oc1c(C)oc2c(C[NH+]3CCOCC3)c(O)ccc2c1=O |
C=CCN(CCCC)S(=O)(=O)C(C)(C)C |
CC(C)[C@H](NCc1ccc(-c2nc3ccccc3s2)o1)c1cccnc1 |
C[C@H]1CN(CCCNCc2cnn(Cc3ccccc3)c2)C[C@H](C)O1 |
Cc1csc(N2CCN([C@@H]3C[C@@H](C)OC3=O)CC2)[nH+]1 |
CCC[C@@]([NH3+])(c1ccccc1)c1cc(C)cc(F)c1 |
COC(=O)c1ccc(CSc2cc(N)ccc2C)o1 |
Cc1occc1C(=O)NCC(=O)Nc1ccc(-c2ccccc2)cc1 |
C[C@@H](Sc1ccc(F)cc1F)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 |
C[C@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccccc1F)CC(=O)N2 |
O=C(Nc1nnc(C2CC2)s1)c1cc2ccccc2c(=O)[nH]1 |
CCOc1ccc(OC(=O)c2cn(-c3ccc(C)cc3)c(=O)c3ccccc23)cc1 |
CCOC(=O)c1cc(Nc2ccc(OC)cc2)c2cc(Cl)ccc2n1 |
COc1ccc2c(c1)=C(CCNC(=O)Cn1ccc3cc(Br)ccc31)C[NH+]=2 |
Cc1cc(C)c2oc3c(c(=O)c2c1)[C@H](c1ccc(Br)cc1)N(CCO)C3=O |
CC(=O)[C@@](C)(c1ccccc1)n1nnc2ccccc21 |
CCOC[C@H]1CCN(C(=O)NC[C@H](c2ccc(OC)cc2)N(C)C)C1 |
COCC[C@H](C)N[C@@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1 |
O=C(N[C@H]1CCOc2ccccc21)c1ccccc1Oc1ccccc1 |
CCN(Cc1nc([O-])c2cc(OC)c(OC)cc2n1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1 |
CCC[NH2+]CC(CC)(CC)CN(C)C[C@@H]1CCCN1C |
COc1ccc2nc(NC[C@@H]3CC[NH+](C)C3)sc2c1 |
O=C1CCN(C(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2=O)CCN1 |
CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccccc3Cl)c2=O)=N1 |