smiles
stringlengths 2
148
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COC(=O)[C@@H](C)[C@@H](C)[NH+](C)Cc1cccc(Br)c1 |
CCCn1cc([C@@H](O)c2[nH]cc[nH+]2)cn1 |
COC(=O)C1(N(C)C(=O)CCC(C)(C)C)CCCCC1 |
CCNS(=O)(=O)[C@@H]1CC[NH+](C[C@H](O)COc2cc(C)cc(C)c2)C1 |
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc(-c2ccccc2)cc1 |
NC(=O)CSc1nnc(-c2cc3ccccc3[nH]2)o1 |
COc1ccc(C(=O)N(C)Cc2ccon2)cc1OC1CC[NH+](C(C)C)CC1 |
CO[C@@H](C)c1cccc(NC(=O)NCc2ccc(C)cc2N(C)C)c1 |
C[C@H]1c2ccc(F)cc2CCN1Cc1cnc(N2CC[NH+](C)CC2)nc1 |
CCc1noc(-c2cccc(NC(=O)c3ccc(Cl)cc3)c2)n1 |
Cc1cc(C)n(-c2cccc(CN3C[C@H]4CCC[NH+]4C[C@H]3C)c2)n1 |
O=C(COc1ccc2c(c1)CCC2)N1CCN(c2ccc(F)cc2)CC1 |
[NH3+][C@H]1CCCCC[C@@H]1C(=O)NCCc1ccc(Cl)cc1Cl |
CC(C)=CCN1CCC([NH2+]C[C@@H]2CN(C3CC3)CCO2)CC1 |
C[C@H]1OCC[C@@H]1NC(=O)CCNC(=O)c1cc(F)ccc1Br |
C[C@H]1C[C@@H]1C(=O)N1CCN(c2ccc(C(=O)N(C)C)c[nH+]2)CC1 |
CCc1ccc([C@@H]2COCCN2Cc2nnc(-c3ccco3)o2)o1 |
Cc1ncsc1-c1nc(CNC(=O)[C@H]2C[C@@H]2c2cccc(Cl)c2)no1 |
COc1cccc(OCCNC(=O)c2cnc3c(C)cccn3c2=O)c1 |
O=C(c1ccc2c(c1)COCO2)N1CCC([C@@H](O)c2ccccc2)CC1 |
COc1cc(C[NH+]2CCN(C(=O)c3ccc(C)s3)CC2)cc2c1OCO2 |
CCC[C@@H](NS(=O)(=O)CCCCC#N)c1cccc(C(F)(F)F)c1 |
CCc1ccc(N[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1 |
CC(=O)Nc1ccccc1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2 |
CC(C)c1cc(C2CCN(C(=O)CCn3c[nH+]c4ccccc43)CC2)n[nH]1 |
COCCN1CCC[C@H]1CNC(=O)N[C@H](C)c1cccc(-n2cccn2)c1 |
COc1ccc(Nc2nc(N3CCN(C)CC3)nc3ccccc23)c(OC)c1 |
COc1cc2c(cc1CN[C@H]1CCCc3ccccc31)O[C@@H](C)C2 |
Cn1c(=O)n(CN2CCC(C(=O)c3ccccc3)CC2)c2ccccc21 |
O=C(C[C@H](c1cccs1)N1Cc2ccccc2C1=O)NCC[NH+]1CCOCC1 |
Cc1nc(CNc2ccc3c(c2)C(=O)CCC3)cs1 |
CC(C)[NH+](Cc1ccoc1)CC1CC[NH2+]CC1 |
O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O |
CC(C)n1cc2cc(NC(=O)N3CCC[C@H]3C(N)=O)ccc2n1 |
CC[NH+]1CCC[C@@H]1CNC(=O)[C@@H](C)OCc1ccccc1 |
C[C@H]1Oc2ccccc2O[C@@H]1C(=O)OCc1ccc(C(N)=O)cc1 |
Cc1cc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)ccc1Br |
C[C@H](c1ccco1)N(C)C[C@@H]1CCC[NH2+]1 |
COCCN1COc2ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc3c2C1 |
CCCCc1oc2ccccc2c1CN1CCC(n2cncn2)CC1 |
C[C@H]1[C@@H](C(=O)[O-])CCN1Cc1cnn(-c2ccccc2)c1 |
CC(C)(C)c1ccc(S(=O)(=O)NCCCc2nnc3ccccn23)cc1 |
CC(C)N(C(=O)[C@@H](C)Sc1nnc(SCc2ccccc2)n1N)C(C)C |
COc1ccc2[nH]c(C[NH+](C)Cc3ccccc3N3CCOCC3)cc2c1 |
C=CCN(CC=C)C[C@@H](O)c1ccccc1F |
CNc1ccc(NC(=O)NCc2cccs2)c[nH+]1 |
CCOc1c(F)ccc(F)c1-c1c(F)ccc(F)c1OCC |
COc1ccccc1[C@H](CNC(=O)Nc1ccc(N(C)C)c(C)c1)N(C)C |
COC[C@](C)([NH2+]Cc1ccc(Cl)cc1Cl)C(=O)OC |
C[NH+](C)CCC1CCN(C(=O)c2cc(C3CC3)nc3ccc(F)cc23)CC1 |
Cc1ccc([C@@H]([NH2+]Cc2cccnc2-n2cccn2)C2CC2)cc1 |
CCn1cc(C(=O)N2CCCCC[C@H]2c2ccco2)cn1 |
Cc1c([C@@H]2CCC[NH+]2CC(C)(C)C)cnn1C |
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)c2ccccc2)cc1 |
Cc1noc([C@H](C)OC(=O)[C@@H](C)NC(=O)c2cccs2)n1 |
Cc1cc(F)cc(N[C@@H](C#N)c2cccc(Br)c2)c1 |
Cc1ccc(-c2nnc(N3CCN(Cc4ccccc4)CC3)c3ccccc23)cc1 |
Cc1nc(-c2ccccc2)sc1[C@@H](C)N(C)Cc1cnc2cnccn12 |
CCN1CCN(C[C@@H](O)COc2ccc(CN(C)CC[NH+](CC)CC)cc2OC)CC1 |
CCc1noc(C[NH+]2CCN(Cc3cccc4cccnc34)CC2)n1 |
NCc1cnc2c(O)cccn12 |
Cc1cc(C[NH+]2CCN(C(=O)c3cccc4cn[nH]c34)CC2)no1 |
C[C@@H]1Sc2ccc(C(=O)Nc3cccc(CC[NH+]4CCCC4)c3)cc2NC1=O |
Nc1nc2[nH]c(SCc3ccccc3)nc2c(=O)[nH]1 |
N#Cc1cccc(OCc2cccc(C(=O)NCC3([O-])CCC3)c2)c1 |
Cc1ocnc1CNC(=O)NC[C@@H](O)c1ccc(OC(F)F)cc1 |
CCOc1ccc(NC(=O)CCCc2nc(C(C)C)no2)cc1Cl |
CCN[C@@]1(C(N)=O)CCC[C@@H]1CC[NH+]1CC[C@H](C)C1 |
C[C@H](N[C@@H]1CCC[C@@H](C)C1)c1cc(F)cc(F)c1 |
COC(=O)c1cc(C(=O)N[C@H]2CCC[NH+](C)C2)ccn1 |
C[C@H](Sc1ccccc1Br)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 |
CCOC(=O)c1c(NC(=O)CC2CCCC2)sc(C)c1C |
O=C([O-])CCN1CCc2ccccc2[C@@H]1c1ccncc1 |
O=S(=O)(Cc1ccon1)NCc1ccc2c(c1)OCCO2 |
CC(C)c1ccccc1OCC(=O)Oc1ccccc1C(C)(C)C |
COCCCC(=O)[C@@H](C#N)c1nc2ccccc2o1 |
CCCC(=O)Nc1cccc(NC(=O)c2c[nH]nc2-c2ccccc2F)c1 |
COCC[C@@H](C)C(=O)Nc1ccccc1O[C@@H](C)c1ccccc1 |
Cc1c(C(=O)N(C)[C@H]2[C@H]3CCO[C@@H]3C2(C)C)cnn1-c1ccncc1 |
CC[C@@H](C)n1ncc2c(C(=O)N(C)CCOCC3CC3)cc(C)nc21 |
Cc1cc(C)c2cc(C(=O)N3CC[NH+](Cc4ccco4)CC3)[nH]c2c1 |
Cc1nc(C[NH+]2CCCCC[C@H]2c2ccccc2)no1 |
Cc1cc2nc(-c3ccc(C)c(NC(=O)c4cncc(Br)c4)c3)oc2cc1C |
CC[NH+](CC)CCC[C@@H](C)NC(=O)C1(c2ccc(Cl)cc2)CC1 |
CCc1ncc(C[NH2+]C[C@@H](C)C[C@@H](C)O)s1 |
COc1ccc(C(=O)Nc2ccc(OC(F)(F)C(F)F)cc2)cc1OC |
C[NH2+]Cc1cc(C[NH+]2CCC(C)(C)C2)on1 |
CCCCc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccc(OC)cc2)CC1=O |
CCOC(=O)C(C)(C)Cc1nc(-c2ccccc2)cs1 |
COc1ccc([C@H](C)CC(=O)Oc2ccc3cn[nH]c3c2)cc1 |
Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC[C@H]3C[C@H]3C)CC2)c(C)c1 |
O=C(CCC1CCCC1)NC1CC1 |
CCn1nc(C)c(NC(=O)N2CCC[C@H]([NH+]3CCCCCC3)C2)c1C |
C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(c2ncnc3[nH+]c[nH]c23)CC1 |
COCc1ccc(CNc2cnn(-c3ccccc3F)c2)cc1 |
Cc1ccc2c(CNc3ccc(C(N)=O)c(C)c3)cc(=O)oc2c1 |
Cc1cc(NC(=O)Nc2ccc([C@@H](C)O)cc2)ncc1Br |
C[C@@H]1CCCN(S(=O)(=O)Cc2c(F)cccc2Cl)C1 |
CN[C@@H](Cc1nccs1)c1ccn(C)n1 |
Cc1nc(C)n(-c2ccccc2NC(=O)NC[C@@H](O)c2ccccc2C)n1 |