DockingScore
float64 0
15.3
| smiles
stringlengths 11
160
| scaffold_smiles
stringlengths 5
104
| selfies
stringlengths 45
479
| scaffold_selfies
stringlengths 23
365
|
|---|---|---|---|---|
6.191043
|
CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
|
O=C(CNc1ccccc1)NCc1ccccc1
|
[C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C]
|
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
12.4741
|
Cc1c[nH]c(C[N@@H+]2CCC[C@H](CCc3c(F)cccc3F)C2)c(C)c1=O
|
O=c1cc[nH]c(C[N@@H+]2CCC[C@H](CCc3ccccc3)C2)c1
|
[C][C][=C][NH1][C][Branch2][Ring1][#Branch2][C][N@@H1+1][C][C][C][C@H1][Branch1][#C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][S][=C][Branch1][C][C][C][Ring2][Ring1][Branch2][=O]
|
[O][=C][C][=C][NH1][C][Branch2][Ring1][=Branch1][C][N@@H1+1][C][C][C][C@H1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=C][Ring2][Ring1][Branch1]
|
7.143761
|
Cc1noc(C)c1[C@H](C)NC(=O)N(C)C[C@@H](C)c1nccs1
|
O=C(NCCc1nccs1)NCc1cnoc1
|
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1]
|
[O][=C][Branch1][O][N][C][C][C][=N][C][=C][S][Ring1][Branch1][N][C][C][C][=N][O][C][=Ring1][Branch1]
|
9.023668
|
O=C([O-])CCCNC(=O)[C@H](Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1
|
O=C(NCCc1cc(=O)[nH]c2ccccc12)c1ccccc1
|
[O][=C][Branch1][C][O-1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring1][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
|
[O][=C][Branch2][Ring1][Branch1][N][C][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
8.36212
|
COc1ccc(Cl)cc1CNc1ccc(Br)cc1
|
c1ccc(CNc2ccccc2)cc1
|
[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
|
[C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C]
|
6.902882
|
COc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC1)O2
|
O=C1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)Oc2ccccc21
|
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch2][Ring2][C][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C][O][Ring2][Ring1][=Branch2]
|
[O][=C][C][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2]
|
7.12971
|
CN(C)S(=O)(=O)c1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
|
O=C(CNS(=O)(=O)c1ccccc1)NCc1ccccc1
|
[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1]
|
[O][=C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
6.044337
|
CCC1(CC)CN(CC(OC)OC)CC[S@]1=O
|
O=S1CCNCC1
|
[C][C][C][Branch1][Ring1][C][C][C][N][Branch1][=Branch2][C][C][Branch1][Ring1][O][C][O][C][C][C][S@][Ring1][=C][=O]
|
[O][=S][C][C][N][C][C][Ring1][=Branch1]
|
9.794396
|
Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1C[N@@H+](C)[C@@H]1CCOC1
|
c1ccc(-c2nn(-c3ccccc3)cc2C[NH2+][C@@H]2CCOC2)cc1
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=N][C][N@@H1+1][Branch1][C][C][C@@H1][C][C][O][C][Ring1][Branch1]
|
[C][=C][C][=C][Branch2][Ring1][O][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][NH2+1][C@@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][Branch2]
|
8.674372
|
COCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O
|
O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)Nc1ccccc1
|
[C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][#Branch1][=O]
|
[O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
5.987799
|
CCc1ccc(-n2c(=O)[nH]c3cc(C(=O)[O-])ccc3c2=O)cc1
|
O=c1[nH]c2ccccc2c(=O)n1-c1ccccc1
|
[C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1]
|
[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
7.827636
|
O=C1OC2(CC[NH2+]CC2)CN1Cc1cc(F)ccc1C(F)(F)F
|
O=C1OC2(CC[NH2+]CC2)CN1Cc1ccccc1
|
[O][=C][O][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F]
|
[O][=C][O][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
9.925521
|
CC(C)Cc1nc(CN(C)C(=O)NCc2nc(-c3ccccc3)n[nH]2)no1
|
O=C(NCc1ncon1)NCc1nc(-c2ccccc2)n[nH]1
|
[C][C][Branch1][C][C][C][C][=N][C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=N][O][Ring2][Ring1][#Branch1]
|
[O][=C][Branch1][#Branch2][N][C][C][N][=C][O][N][=Ring1][Branch1][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O]
|
6.792336
|
COc1cccc(Cn2nc(C)c(NS(=O)(=O)c3c(C)nn(C(F)F)c3C)c2C)c1
|
O=S(=O)(Nc1cnn(Cc2ccccc2)c1)c1cn[nH]c1
|
[C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][N]
|
[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][=N][NH1][C][=Ring1][Branch1]
|
10.358493
|
Cc1cc(C(=O)N[C@H]2c3ccccc3CC[C@H]2n2ccnc2)c(C)o1
|
O=C(N[C@H]1c2ccccc2CC[C@H]1n1ccnc1)c1ccoc1
|
[C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Branch2]
|
[O][=C][Branch2][Ring1][#Branch1][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][O][C][=Ring1][Branch1]
|
11.276213
|
O[C@H]1CN(c2ccc3ccccc3n2)CC[N@@H+](C2CCOCC2)C1
|
c1ccc2nc(N3CCC[N@H+](C4CCOCC4)CC3)ccc2c1
|
[O][C@H1][C][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][N@@H1+1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1]
|
[C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][C][N@H1+1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]
|
6.667573
|
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(C)o1
|
O=C1C=C(C(=O)c2ccc(OCc3ccccc3)cc2)[C@H](c2ccco2)N1
|
[C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][C@@H1][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1]
|
[O][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring2][Ring1][#Branch2]
|
10.8522
|
CC(=O)Nc1cccc(C2=NN(C(=O)C[NH+]3CCOCC3)[C@H](c3ccco3)C2)c1
|
O=C(C[NH+]1CCOCC1)N1N=C(c2ccccc2)C[C@H]1c1ccco1
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][P][C][=N][N][Branch1][=C][C][=Branch1][C][=O][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2]
|
[O][=C][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][O][C][=C][C][=C][O][Ring1][Branch1]
|
8.658492
|
CCOC(=O)CN(c1ccc(C)cc1)[C@H]1SC(=O)[N-]C1=O
|
O=C1[N-]C(=O)[C@@H](Nc2ccccc2)S1
|
[C][C][O][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][S][C][=Branch1][C][=O][N-1][C][Ring1][=Branch1][=O]
|
[O][=C][N-1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N]
|
8.96736
|
Cc1cnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1
|
O=C(Nc1nccs1)c1ccccc1
|
[C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Ring1][S]
|
[O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
8.573389
|
Cc1nc(CCNC(=O)COC[C@@H]2CCCCO2)nc2c1CCC2
|
O=C(COC[C@@H]1CCCCO1)NCCc1ncc2c(n1)CCC2
|
[C][C][=N][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][C][=C][Ring2][Ring1][Ring2][C][C][C][Ring1][Branch1]
|
[O][=C][Branch1][N][C][O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][C][C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][=Branch1]
|
7.507048
|
NS(=O)(=O)c1cccnc1Nc1ccc2c(c1)OCCO2
|
c1ccc(Nc2ccc3c(c2)OCCO3)nc1
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
|
[C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring1][P]
|
6.189785
|
CCSc1nc(=O)cc([O-])n1CC
|
O=c1cc[nH]cn1
|
[C][C][S][C][=N][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][N][Ring1][Branch2][C][C]
|
[O][=C][C][=C][NH1][C][=N][Ring1][=Branch1]
|
8.581717
|
CO[C@]1(CNC(=O)[C@@H]2COc3ccccc3O2)CCSC1
|
O=C(NCC1CCSC1)[C@@H]1COc2ccccc2O1
|
[C][O][C@][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][S][C][Ring2][Ring1][Ring1]
|
[O][=C][Branch1][#Branch2][N][C][C][C][C][S][C][Ring1][Branch1][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2]
|
9.219332
|
O=C(NCc1c(-c2ccccc2)nc2n1CCS2)c1ccc2c(c1)OCCO2
|
O=C(NCc1c(-c2ccccc2)nc2n1CCS2)c1ccc2c(c1)OCCO2
|
[O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][S][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
|
[O][=C][Branch2][Ring1][=Branch2][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][S][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
|
7.549725
|
CCOCCCNc1ccc2nncn2n1
|
c1cnn2cnnc2c1
|
[C][C][O][C][C][C][N][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][=Branch2]
|
[C][C][=N][N][C][=N][N][=C][Ring1][Branch1][C][=Ring1][=Branch2]
|
6.435851
|
CS/C(N)=N/S(=O)(=O)c1ccc(N)cc1
|
c1ccccc1
|
[C][S][/C][Branch1][C][N][=N][/S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
|
[C][=C][C][=C][C][=C][Ring1][=Branch1]
|
6.315562
|
CCOc1ccccc1N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)S(=O)(=O)c1ccccc1
|
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCC2=O)cc1
|
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
[O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N]
|
9.80808
|
C[C@@H]1Cc2ccccc2N1C(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl
|
O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCc2ccccc21
|
[C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Cl]
|
[O][=C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
|
8.153253
|
Clc1cccc(CSc2ncccn2)c1
|
c1ccc(CSc2ncccn2)cc1
|
[Cl][C][=C][C][=C][C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C]
|
[C][=C][C][=C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C]
|
8.972893
|
COc1cccc(CNC(=O)C(=O)NCCc2cccs2)c1
|
O=C(NCCc1cccs1)C(=O)NCc1ccccc1
|
[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring2]
|
[O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
9.691935
|
C[C@@H]1CN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)C[C@@H](C)O1
|
O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCOCC1
|
[C][C@@H1][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][=Branch2][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Ring1][N][=O][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1]
|
[O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O][N][C][C][O][C][C][Ring1][=Branch1]
|
7.769704
|
Cc1ccc(Cl)cc1NC(=O)c1cnn(C)c1
|
O=C(Nc1ccccc1)c1cn[nH]c1
|
[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1]
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1]
|
9.131735
|
Cc1cc(C(N)=O)c(NC(=S)NC(=O)c2ccccc2)s1
|
O=C(NC(=S)Nc1cccs1)c1ccccc1
|
[C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2]
|
[O][=C][Branch1][=C][N][C][=Branch1][C][=S][N][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
9.643733
|
O=C(c1cnccn1)N1C[C@@H]2CC[C@H](Cc3ccccn3)[C@H]2C1
|
O=C(c1cnccn1)N1C[C@@H]2CC[C@H](Cc3ccccn3)[C@H]2C1
|
[O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C@@H1][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Ring1][N][C][Ring1][#C]
|
[O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C@@H1][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@H1][Ring1][N][C][Ring1][#C]
|
10.02925
|
COc1cc2c(cc1OC)[C@H](c1cccc(F)c1)[NH2+][C@@H](c1cccnc1)C2
|
c1ccc([C@@H]2[NH2+][C@@H](c3cccnc3)Cc3ccccc32)cc1
|
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH2+1][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1]
|
[C][=C][C][=C][Branch2][Ring1][=Branch2][C@@H1][NH2+1][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][=C][Ring2][Ring1][=Branch1]
|
9.6957
|
Cc1nc2c(c(=O)n1C)C[N@H+]([C@H](C)C(=O)Nc1ccc(F)cc1)C2
|
O=C(C[N@@H+]1Cc2nc[nH]c(=O)c2C1)Nc1ccccc1
|
[C][C][=N][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][N@H1+1][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1]
|
[O][=C][Branch2][Ring1][C][C][N@@H1+1][C][C][N][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
7.247952
|
CCCCOc1ccc(-c2nc([O-])c(CCCC)c(=O)o2)cc1
|
O=c1ccnc(-c2ccccc2)o1
|
[C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][C][O-1][=C][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][O][Ring1][N][C][=C][Ring2][Ring1][C]
|
[O][=C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N]
|
9.429965
|
COC(=O)c1ccc(C)c(NC(=O)CNc2ccc(F)c(NC(C)=O)c2)c1
|
O=C(CNc1ccccc1)Nc1ccccc1
|
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O][=C][Ring2][Ring1][#Branch1]
|
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
8.186984
|
Cc1nc(-c2ccncc2)ncc1[C@@H](C)NC(=O)Cn1ccccc1=O
|
O=C(Cn1ccccc1=O)NCc1cnc(-c2ccncc2)nc1
|
[C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O]
|
[O][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N]
|
6.688302
|
CCS(=O)(=O)[C@H](C)/C(=N/O)c1ccc(Cl)cc1Cl
|
c1ccccc1
|
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][C][C][/C][=Branch1][Ring1][=N][/O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
|
[C][=C][C][=C][C][=C][Ring1][=Branch1]
|
7.436972
|
CC[C@@H]1CCCCN1C(=O)Cn1c(=O)n(CC)c(=O)c2sccc21
|
O=C(Cn1c(=O)[nH]c(=O)c2sccc21)N1CCCCC1
|
[C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][=N]
|
[O][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][O][N][C][C][C][C][C][Ring1][=Branch1]
|
6.376262
|
C[C@H](c1ccccc1)N1C(=O)CC(=O)[NH+]=C1S
|
O=C1CC(=O)N(Cc2ccccc2)C=[NH+]1
|
[C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][NH1+1][=C][Ring1][Branch2][S]
|
[O][=C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=NH1+1][Ring1][=C]
|
6.833822
|
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
|
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
|
[O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S]
|
[O][=C][Branch2][Ring1][N][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S]
|
8.43755
|
Cc1ocnc1C(=O)N1C[C@@H]2CC[C@@H]1C[N@@H+](C1Cc3ccccc3C1)C2
|
O=C(c1cocn1)N1C[C@@H]2CC[C@@H]1C[N@@H+](C1Cc3ccccc3C1)C2
|
[C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@@H1][Ring1][=Branch1][C][N@@H1+1][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][S]
|
[O][=C][Branch1][Branch2][C][=C][O][C][=N][Ring1][Branch1][N][C][C@@H1][C][C][C@@H1][Ring1][=Branch1][C][N@@H1+1][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][S]
|
10.947382
|
Cc1cccc(CNC(=O)C[N@@H+]2CCSC[C@H]2c2cnn(C)c2)c1
|
O=C(C[N@@H+]1CCSC[C@H]1c1cn[nH]c1)NCc1ccccc1
|
[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][N@@H1+1][C][C][S][C][C@H1][Ring1][=Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring2][Ring1][#Branch1]
|
[O][=C][Branch1][P][C][N@@H1+1][C][C][S][C][C@H1][Ring1][=Branch1][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
7.611753
|
CCOC(=O)CCC(=O)c1ccccc1Br
|
c1ccccc1
|
[C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]
|
[C][=C][C][=C][C][=C][Ring1][=Branch1]
|
10.237552
|
Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cc2cc(F)ccc2[nH]1
|
O=C(c1cc2ccccc2[nH]1)N1CCOC[C@@H]1c1ccn[nH]1
|
[C][C][C][=N][NH1][C][=Ring1][Branch1][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2]
|
[O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=C][C][=N][NH1][Ring1][Branch1]
|
7.212228
|
Cc1cc(C)c(C#N)c(Oc2ccccc2C[NH+](C)C)n1
|
c1ccc(Oc2ccccn2)cc1
|
[C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch1][S][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][Branch1][C][C][C][=N][Ring2][Ring1][Ring2]
|
[C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N]
|
7.070437
|
O=C([O-])CCn1c2ccccc2c2ccccc21
|
c1ccc2c(c1)[nH]c1ccccc12
|
[O][=C][Branch1][C][O-1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N]
|
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
|
8.237539
|
Cn1cnnc1C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1
|
O=C(c1cccnc1)N1CCC(c2nnc[nH]2)CC1
|
[C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C]
|
[O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][=N][N][=C][NH1][Ring1][Branch1][C][C][Ring1][O]
|
11.24963
|
O=C(Nc1cnn(C[C@@H](O)C[NH+]2CCCC2)c1)Nc1ccccc1F
|
O=C(Nc1ccccc1)Nc1cnn(CCC[NH+]2CCCC2)c1
|
[O][=C][Branch2][Ring1][Branch2][N][C][C][=N][N][Branch1][=C][C][C@@H1][Branch1][C][O][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][N][Branch1][O][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=Ring1][=N]
|
8.526247
|
CCCc1ccc2oc(C(=O)NCC[NH+]3CCC(O)CC3)c(C)c2c1
|
O=C(NCC[NH+]1CCCCC1)c1cc2ccccc2o1
|
[C][C][C][C][=C][C][=C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][NH1+1][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Branch1][C][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1]
|
[O][=C][Branch1][N][N][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2]
|
9.709846
|
Cc1ccc2nc(CCC[NH2+][C@H]3CCSC3)[nH]c2c1C
|
c1ccc2[nH]c(CCC[NH2+][C@H]3CCSC3)nc2c1
|
[C][C][=C][C][=C][N][=C][Branch1][N][C][C][C][NH2+1][C@H1][C][C][S][C][Ring1][Branch1][NH1][C][Ring1][=C][=C][Ring2][Ring1][C][C]
|
[C][=C][C][=C][NH1][C][Branch1][N][C][C][C][NH2+1][C@H1][C][C][S][C][Ring1][Branch1][=N][C][Ring1][=C][=C][Ring2][Ring1][C]
|
10.974198
|
CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Br
|
O=C(COc1ccccc1)NCc1ccccc1
|
[C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br]
|
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
9.546976
|
C[C@H](NC(=O)c1cccc(CN2C(=O)CNC2=O)c1)C12CC3CC(CC(C3)C1)C2
|
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(CN2C(=O)CNC2=O)c1
|
[C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][=C][Ring1][=C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2]
|
[O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][=C][Ring1][=C]
|
6.356519
|
Cn1nccc1-c1ccccc1Br
|
c1ccc(-c2ccn[nH]2)cc1
|
[C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]
|
[C][=C][C][=C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][O]
|
5.785835
|
CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
|
O=C(CCCN1C(=O)c2ccccc2C1=O)NCc1ccccc1
|
[C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
|
[O][=C][Branch2][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
5.433629
|
O=C([O-])c1sc2sc(C(=O)[O-])c(-n3cccc3)c2c1-n1cccc1
|
c1ccn(-c2csc3scc(-n4cccc4)c23)c1
|
[O][=C][Branch1][C][O-1][C][S][C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=Ring1][=N][C][=Ring1][S][N][C][=C][C][=C][Ring1][Branch1]
|
[C][C][=C][N][Branch2][Ring1][=Branch1][C][=C][S][C][S][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=N][=Ring1][#Branch2][C][=Ring2][Ring1][C]
|
10.407766
|
Cc1ccc(C2=NN(C(=O)c3cccc(C)c3)[C@H](c3ccco3)C2)cc1
|
O=C(c1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1ccco1
|
[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=N][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]
|
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][O][C][=C][C][=C][O][Ring1][Branch1]
|
7.683542
|
Cc1cccc(C)c1/[NH+]=C1\S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1C
|
O=C1N/C(=[NH+]/c2ccccc2)S/C1=C/c1ccccc1
|
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][/NH1+1][=C][\S][/C][=Branch2][Ring1][Ring2][=C][/C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][C]
|
[O][=C][N][/C][=Branch1][#Branch2][=NH1+1][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][/C][Ring1][N][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
|
7.156675
|
CCS(=O)(=O)N(C)CCc1scnc1C
|
c1cscn1
|
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][S][C][=N][C][=Ring1][Branch1][C]
|
[C][=C][S][C][=N][Ring1][Branch1]
|
9.613952
|
CCC(=O)Nc1cc(Cl)ccc1C(=O)N[C@H]1CCCCNC1=O
|
O=C(N[C@H]1CCCCNC1=O)c1ccccc1
|
[C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O]
|
[O][=C][Branch1][N][N][C@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
8.992212
|
O=C1/C(=C\c2cccs2)C(O)=NC(=S)N1c1cc(Cl)cc(Cl)c1
|
O=C1/C(=C\c2cccs2)C=NC(=S)N1c1ccccc1
|
[O][=C][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][S][Ring1][Branch1][C][Branch1][C][O][=N][C][=Branch1][C][=S][N][Ring1][=C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]
|
[O][=C][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][S][Ring1][Branch1][C][=N][C][=Branch1][C][=S][N][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
7.675187
|
Cn1ccc2c(C(=O)NCC(=O)[O-])cccc21
|
c1ccc2[nH]ccc2c1
|
[C][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=N][Ring1][S]
|
[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
|
8.749046
|
CC(=O)c1ccc(NC(=O)Cc2ccccc2Cl)cc1
|
O=C(Cc1ccccc1)Nc1ccccc1
|
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][P]
|
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
7.467796
|
Cc1cccc(-n2ncc3c(=O)n(CC(=O)N4C[C@H](C)O[C@@H](C)C4)cnc32)c1C
|
O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCOCC1
|
[C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][N][N][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=N][C][=Ring2][Ring1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][C]
|
[O][=C][Branch2][Ring1][#Branch2][C][N][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][N][C][C][O][C][C][Ring1][=Branch1]
|
8.101677
|
O=C(Nc1ccccc1)C1CCN(C(=O)CSCc2nc3ccccc3s2)CC1
|
O=C(Nc1ccccc1)C1CCN(C(=O)CSCc2nc3ccccc3s2)CC1
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2]
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2]
|
4.025298
|
CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1
|
O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccccc1
|
[C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][C][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Ring1][#C][C][=C][Ring2][Ring1][O]
|
[O][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=S][N][C][C][=C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
9.579531
|
Cc1ccc([C@@H](O)c2cc(F)cc(F)c2)cc1
|
c1ccc(Cc2ccccc2)cc1
|
[C][C][=C][C][=C][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][S]
|
[C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
|
6.921006
|
O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC[NH+](Cc2cc(Cl)cc3c2OCOC3)CC1
|
O=S(=O)(c1ccccc1)N1CC[NH+](Cc2cccc3c2OCOC3)CC1
|
[O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][C][C][NH1+1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][O][C][Ring1][=Branch1][C][C][Ring2][Ring1][C]
|
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][C][Ring1][=Branch1][C][C][Ring1][P]
|
10.33763
|
C/C(=C\C(=O)N1c2ccccc2C[C@H]1c1c[nH]c2ccccc12)C(=O)[O-]
|
c1ccc2c(c1)C[C@@H](c1c[nH]c3ccccc13)N2
|
[C][/C][=Branch2][Ring1][S][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
|
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][Ring1][#C]
|
7.046625
|
O=C(C1CCN(C(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)CC1)N1CCCCC1
|
O=C(C1CCN(C(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)CC1)N1CCCCC1
|
[O][=C][Branch2][Ring2][#C][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring1][P][C][C][Ring2][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1]
|
[O][=C][Branch2][Ring2][#C][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring1][P][C][C][Ring2][Ring1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1]
|
6.302305
|
O=[N+]([O-])c1cccc(Cl)c1N1CCC[NH2+]CC1
|
c1ccc(N2CCC[NH2+]CC2)cc1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][NH2+1][C][C][Ring1][#Branch1]
|
[C][=C][C][=C][Branch1][#Branch2][N][C][C][C][NH2+1][C][C][Ring1][#Branch1][C][=C][Ring1][=N]
|
10.320147
|
C[C@@H]1C[N@@H+](CCN2C(=O)CCC2=O)[C@H](c2ccccc2)CO1
|
O=C1CCC(=O)N1CC[N@@H+]1CCOC[C@H]1c1ccccc1
|
[C][C@@H1][C][N@@H1+1][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring2][Ring1][Branch1]
|
[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][N@@H1+1][C][C][O][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
6.817133
|
Cc1nn2c(nc3ccccc32)[nH]c1=O
|
O=c1cnn2c(nc3ccccc32)[nH]1
|
[C][C][=N][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1][C][Ring1][=N][=O]
|
[O][=C][C][=N][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][NH1][Ring1][=N]
|
6.782199
|
Cc1noc([C@@H]2CN(C(=O)CCc3nc(-c4ccccc4)no3)CCC[N@H+]2CC(C)C)n1
|
O=C(CCc1nc(-c2ccccc2)no1)N1CCC[NH2+][C@H](c2ncno2)C1
|
[C][C][=N][O][C][Branch2][Ring2][O][C@@H1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][C][N@H1+1][Ring2][Ring1][=Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#C]
|
[O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][N][C][C][C][NH2+1][C@H1][Branch1][Branch2][C][=N][C][=N][O][Ring1][Branch1][C][Ring1][N]
|
10.780429
|
[NH3+][C@H](Cc1ccc(O)cc1)C(=O)NCC1(c2ccccc2F)CCCC1
|
O=C(CCc1ccccc1)NCC1(c2ccccc2)CCCC1
|
[NH3+1][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][C][Ring1][N]
|
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O]
|
9.415027
|
CCc1nn(Cn2nnc3ccccc32)c(=O)c2cc3oc(C)cc3n12
|
O=c1c2cc3occc3n2cnn1Cn1nnc2ccccc21
|
[C][C][C][=N][N][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][O][C][Branch1][C][C][=C][C][=Ring1][=Branch1][N][Ring2][Ring1][Branch2][Ring1][=Branch2]
|
[O][=C][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][=N][N][Ring1][N][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
|
10.979632
|
O[C@H](C[N@@H+]1CC[C@@H](CNc2ccccn2)C1)c1ccc(F)cc1
|
c1ccc(CC[N@@H+]2CC[C@@H](CNc3ccccn3)C2)cc1
|
[O][C@H1][Branch2][Ring1][Branch1][C][N@@H1+1][C][C][C@@H1][Branch1][O][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
|
[C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N@@H1+1][C][C][C@@H1][Branch1][O][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1]
|
8.98906
|
Cc1ccc(OCCNC(=O)[C@H](C)Oc2ccccc2Cl)cc1Cl
|
O=C(COc1ccccc1)NCCOc1ccccc1
|
[C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][=Branch1][Cl]
|
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
7.292162
|
Cc1ccc(C)c(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)c1
|
O=C(Nc1ccccc1)c1cc2c(=O)n3ccccc3nc2[nH]1
|
[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][N][Ring1][=C][C][=C][Ring2][Ring1][=Branch2]
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][NH1][Ring1][=C]
|
10.300458
|
Cc1nc([C@H]2CCCN(C(=O)c3cc(=O)c4ccccc4[nH]3)C2)cc(=O)[nH]1
|
O=C(c1cc(=O)c2ccccc2[nH]1)N1CCC[C@H](c2cc(=O)[nH]cn2)C1
|
[C][C][=N][C][Branch2][Ring2][C][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][C][Ring2][Ring1][Ring1][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch2]
|
[O][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][N][C][C][C][C@H1][Branch1][N][C][=C][C][=Branch1][C][=O][NH1][C][=N][Ring1][#Branch1][C][Ring1][=N]
|
5.990787
|
CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(OC)c(Cl)c1
|
O=S(=O)(Nc1ccccc1)c1ccccc1
|
[C][C][N][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2]
|
[O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
9.729592
|
CC[C@@H](Oc1cccc(OC)c1)C(=O)NCC1CCCCC1
|
O=C(COc1ccccc1)NCC1CCCCC1
|
[C][C][C@@H1][Branch1][=C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1]
|
[O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][C][C][Ring1][=Branch1]
|
6.925271
|
CCCCCc1nnc(NC(=O)C2CCN(C(=O)c3ccc(C)cc3)CC2)s1
|
O=C(Nc1nncs1)C1CCN(C(=O)c2ccccc2)CC1
|
[C][C][C][C][C][C][=N][N][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][S][Ring2][Ring1][#Branch1]
|
[O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C]
|
6.568338
|
COCc1noc(-c2ccc(C)c([N+](=O)[O-])c2)n1
|
c1ccc(-c2ncno2)cc1
|
[C][O][C][C][=N][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=N][Ring1][#C]
|
[C][=C][C][=C][Branch1][Branch2][C][=N][C][=N][O][Ring1][Branch1][C][=C][Ring1][O]
|
6.81511
|
O=C(/C=C\c1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
|
O=C(/C=C\c1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
|
[O][=C][Branch1][S][/C][=C][\C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1]
|
[O][=C][Branch1][S][/C][=C][\C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1]
|
9.347322
|
O=C(CCc1cc(Cl)no1)N1CCCCC[C@@H]1c1ccco1
|
O=C(CCc1ccno1)N1CCCCC[C@@H]1c1ccco1
|
[O][=C][Branch1][=N][C][C][C][=C][C][Branch1][C][Cl][=N][O][Ring1][=Branch1][N][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1]
|
[O][=C][Branch1][#Branch2][C][C][C][=C][C][=N][O][Ring1][Branch1][N][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1]
|
8.679357
|
COc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3cccc(C(=O)[O-])c3)C2=S)cc1
|
O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=S)Nc1ccccc1
|
[C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][/C][=C][\S][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=S][C][=C][Ring2][Ring1][N]
|
[O][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][S][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
10.230512
|
CC(C)c1cc(CNC(=O)[C@H](c2ccc(F)cc2)[NH+]2CCCCC2)no1
|
O=C(NCc1ccon1)[C@H](c1ccccc1)[NH+]1CCCCC1
|
[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1][=N][O][Ring2][Ring1][#Branch1]
|
[O][=C][Branch1][#Branch2][N][C][C][C][=C][O][N][=Ring1][Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1]
|
10.545498
|
C[C@H](NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O)c1nc2ccccc2[nH]1
|
O=C(NCc1nc2ccccc2[nH]1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O
|
[C][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
|
[O][=C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O]
|
10.088122
|
CCC[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3nc(-c4ccccc4)cs3)CCN2C1=O
|
O=C1NCC(=O)N2CC[N@@H+](Cc3nc(-c4ccccc4)cs3)C[C@H]12
|
[C][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][C][N@H1+1][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C][N][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=O]
|
[O][=C][N][C][C][=Branch1][C][=O][N][C][C][N@@H1+1][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][C@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][C]
|
10.086348
|
COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4ccccc4)c3N2)cc1OC
|
O=C(NCc1ccccc1)c1cnn2c1N[C@@H](c1ccccc1)CC2
|
[C][O][C][=C][C][=C][Branch2][Ring2][=N][C@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][O][C]
|
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][C][=Ring1][Branch1][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N]
|
7.330135
|
COc1ccc(CNC(=O)c2sc(-c3ccccc3F)nc2C)cc1OC
|
O=C(NCc1ccccc1)c1cnc(-c2ccccc2)s1
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=Ring1][N][C][C][=C][Ring2][Ring1][#Branch1][O][C]
|
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O]
|
6.128583
|
CCN(CC)c1ccc(C(=O)[O-])c(C)n1
|
c1ccncc1
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][C][=N][Ring1][#Branch2]
|
[C][=C][C][=N][C][=C][Ring1][=Branch1]
|
7.951001
|
COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1C
|
O=C(CN1C(=O)S/C(=C/c2ccccc2)C1=O)c1ccccc1
|
[C][O][C][=C][C][Branch2][Ring1][#C][/C][=C][/S][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][=O][=C][C][=C][Ring2][Ring1][Branch2][C]
|
[O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][S][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
9.828462
|
O=C(NCc1ccc(F)cc1)[C@@H]1C[NH2+]C[C@H](C[NH+]2CCOCC2)C1
|
O=C(NCc1ccccc1)[C@@H]1C[NH2+]C[C@H](C[NH+]2CCOCC2)C1
|
[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][C][NH2+1][C][C@H1][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N]
|
[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][NH2+1][C][C@H1][Branch1][#Branch2][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N]
|
8.623403
|
COc1cccc(CN(c2cccc(C)c2)S(=O)(=O)c2ccc3nncn3c2)c1
|
O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1ccccc1
|
[C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][=C][Ring2][Ring1][O]
|
[O][=S][=Branch1][C][=O][Branch1][=C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
10.942608
|
Cn1c(C(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@@H]23)cc2ccc(Cl)cc21
|
O=C(NC[C@@H]1CCC[N@H+]2CCCC[C@@H]12)c1cc2ccccc2[nH]1
|
[C][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N@H1+1][C][C][C][C][C@@H1][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch2]
|
[O][=C][Branch1][P][N][C][C@@H1][C][C][C][N@H1+1][C][C][C][C][C@@H1][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
|
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