jarod0411/3CLPro_5120_6_14 · Datasets at Hugging Face

DockingScore float64 6 12.7	smiles stringlengths 14 109	scaffold_smiles stringlengths 6 93	selfies stringlengths 63 374	scaffold_selfies stringlengths 26 343	sa float64 1.31 7.14	norm_sa float64 0 1	sol float64 -3.09 5.57	norm_sol float64 0 0.94	qed float64 0.14 0.95	dock float64 6 12.7	norm_dock float64 0 0.84
6.672322	CC(=O)Nc1cc([N+](=O)[O-])cc2ccccc12	c1ccc2ccccc2c1	[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1]	[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]	1.845201	0.901371	2.7064	0.59135	0.636365	6.672322	0.08404
6.977911	CCN1C(=O)C(=C/C=C\c2ccc(N(CC)CC)cc2)C(=O)N(CC)C1=S	O=C1NC(=S)NC(=O)C1=C/C=C\c1ccccc1	[C][C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][Branch1][=C][/C][=C][\C][=C][C][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Ring2][Ring1][Branch2][=S]	[O][=C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][Ring1][Branch2][=C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1]	2.701375	0.65675	3.4679	0.684617	0.409542	6.977911	0.122239
7.088126	O=C(Nc1ccc(Cl)cc1)Nc1nnc2nc(CC(=O)c3ccccc3)c(=O)[nH]n12	O=C(Nc1ccccc1)Nc1nnc2nc(CC(=O)c3ccccc3)c(=O)[nH]n12	[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][N][=C][N][=C][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][N][Ring2][Ring1][Ring1][Ring1][S]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][N][=C][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][N][Ring2][Ring1][Ring1][Ring1][S]	2.688496	0.66043	2.5354	0.570406	0.422108	7.088126	0.136016
8.71023	CO[C@@H](C(=O)N1CCc2onc(-c3ccccc3)c2C1)c1ccccc1	O=C(Cc1ccccc1)N1CCc2onc(-c3ccccc3)c2C1	[C][O][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]	[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Ring1][#C]	2.751598	0.6424	3.614	0.702511	0.722622	8.71023	0.338779
8.930779	O=C(CS(=O)(=O)c1ccc(Br)cc1)/N=c1\cccc2[nH]snc1-2	O=C(CS(=O)(=O)c1ccccc1)/N=c1\cccc2[nH]snc1-2	[O][=C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][/N][=C][\C][=C][C][=C][NH1][S][N][=C][Ring1][=Branch2][Ring1][Branch1]	[O][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][/N][=C][\C][=C][C][=C][NH1][S][N][=C][Ring1][=Branch2][Ring1][Branch1]	3.241195	0.502516	2.2397	0.534189	0.714377	8.930779	0.366347
8.086285	COc1cc(-c2nnc(SCCCCCn3cccn3)o2)cc(OC)c1OC	c1ccc(-c2nnc(SCCCCCn3cccn3)o2)cc1	[C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][S][C][C][C][C][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C]	[C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][S][C][C][C][C][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1]	2.477895	0.720602	3.9215	0.740173	0.351136	8.086285	0.260786
9.294881	Cc1ccc(C)c(NC(=S)N/N=C/C2=CC[C@@H]3C[C@H]2C3(C)C)c1	S=C(N/N=C/C1=CC[C@H]2C[C@@H]1C2)Nc1ccccc1	[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=S][N][/N][=C][/C][=C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1]	[S][=C][Branch1][#C][N][/N][=C][/C][=C][C][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]	4.070454	0.265584	4.56804	0.819361	0.484981	9.294881	0.41186
6.533341	C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4)cc3s2)c1C#N	O=C(Nc1ccc2nc(Sc3ccccn3)sc2c1)c1ccccc1	[C][NH2+1][C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#C][S][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][S][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2][C][#N]	[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][N][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][Ring1][N][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1]	3.018986	0.566004	3.9681	0.745881	0.467291	6.533341	0.066668
7.441899	CNc1nc(C)c(C(=O)O[C@H](C)C(=O)OC)s1	c1cscn1	[C][N][C][=N][C][Branch1][C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][S][Ring1][#C]	[C][=C][S][C][=N][Ring1][Branch1]	2.81121	0.625369	1.21152	0.408259	0.817902	7.441899	0.180237
7.715742	CC(=O)Nc1ccc(C(N)=O)cc1Cl	c1ccccc1	[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][Cl]	[C][=C][C][=C][C][=C][Ring1][=Branch1]	1.674606	0.950113	1.3973	0.431013	0.777899	7.715742	0.214468
10.0762	Cc1[nH]c(C(=O)N2Cc3ccnn3CC[C@@H]2C[NH+]2CCCC2)c[nH+]1	O=C(c1c[nH+]c[nH]1)N1Cc2ccnn2CC[C@@H]1C[NH+]1CCCC1	[C][C][NH1][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C@@H1][Ring1][#Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][NH1+1][=Ring2][Ring1][#Branch1]	[O][=C][Branch1][Branch2][C][=C][NH1+1][=C][NH1][Ring1][Branch1][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C@@H1][Ring1][#Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1]	5.456854	0	-0.57288	0.189708	0.790861	10.0762	0.509525
11.070204	O=C(Nc1ccccc1)[C@H]1CN(C(=O)NCc2ccccc2)CC12CCOCC2	O=C(Nc1ccccc1)[C@H]1CN(C(=O)NCc2ccccc2)CC12CCOCC2	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][C][O][C][C][Ring1][=Branch1]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][C][O][C][C][Ring1][=Branch1]	3.281796	0.490915	3.2635	0.659582	0.837628	11.070204	0.633776
11.044111	O=C1N[C@H](CC(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)C(=O)Nc2ccccc21	O=C1N[C@H](CC(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)C(=O)Nc2ccccc21	[O][=C][N][C@H1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=C]	[O][=C][N][C@H1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=C]	3.21885	0.5089	2.7573	0.597584	0.609031	11.044111	0.630514
10.124905	CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)C(C)C	c1ccc(CCNCc2ccccc2)cc1	[C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C]	[C][=C][C][=C][Branch1][=N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]	2.530937	0.705447	3.0371	0.631853	0.779112	10.124905	0.515613
8.234441	Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1	O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1	[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C]	[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C]	2.76989	0.637174	4.05302	0.756282	0.835911	8.234441	0.279305
10.900322	c1cnc2ccc(C[N@H+]3CCC[C@@H]3c3ccncn3)cc2c1	c1cnc2ccc(C[N@H+]3CCC[C@@H]3c3ccncn3)cc2c1	[C][=C][N][=C][C][=C][C][Branch1][P][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=N][C][=N][Ring1][=Branch1][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1]	[C][=C][N][=C][C][=C][C][Branch1][P][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=N][C][=N][Ring1][=Branch1][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1]	4.251592	0.213831	1.9448	0.49807	0.801829	10.900322	0.61254
9.831276	CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O	O=c1[nH]c2ccccc2cc1C[NH2+]Cc1nnnn1Cc1ccccc1	[C][C][C@H1][Branch2][Ring1][Ring2][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N@@H1+1][Branch1][Branch1][C][C][C][O][C][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O]	[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][NH2+1][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]	4.082169	0.262237	1.92902	0.496137	0.332308	9.831276	0.47891
10.492626	C[NH2+]Cc1cccc([C@H]2C[N@H+](C)C[C@@H]2C(N)=O)c1	c1ccc([C@@H]2CC[NH2+]C2)cc1	[C][NH2+1][C][C][=C][C][=C][C][Branch1][S][C@H1][C][N@H1+1][Branch1][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#C]	[C][=C][C][=C][Branch1][Branch2][C@@H1][C][C][NH2+1][C][Ring1][Branch1][C][=C][Ring1][O]	5.3446	0	-1.9068	0.026332	0.572957	10.492626	0.561578
10.238324	Cc1cccc(-n2c(S[C@H](C)C(N)=O)nnc2-c2c[nH]c3ccccc23)c1	c1ccc(-n2cnnc2-c2c[nH]c3ccccc23)cc1	[C][C][=C][C][=C][C][Branch2][Ring1][P][N][C][Branch1][O][S][C@H1][Branch1][C][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]	[C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][N][=C][Ring1][Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]	2.785893	0.632602	3.68992	0.71181	0.519154	10.238324	0.529791
9.780505	CC[C@H](NC(=O)N1CC[C@H]2OCC[N@H+](C)[C@@H]2C1)c1ccc(C)cc1	O=C(NCc1ccccc1)N1CC[C@H]2OCC[NH2+][C@@H]2C1	[C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][N@H1+1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][Ring1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]	[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][O][C][C][NH2+1][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2]	4.3843	0.175914	1.14352	0.39993	0.872026	9.780505	0.472563

6.672322

CC(=O)Nc1cc([N+](=O)[O-])cc2ccccc12

c1ccc2ccccc2c1

[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1]

[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]

1.845201

0.901371

2.7064

0.59135

0.636365

6.672322

0.08404

6.977911

CCN1C(=O)C(=C/C=C\c2ccc(N(CC)CC)cc2)C(=O)N(CC)C1=S

O=C1NC(=S)NC(=O)C1=C/C=C\c1ccccc1

[C][C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][Branch1][=C][/C][=C][\C][=C][C][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Ring2][Ring1][Branch2][=S]

[O][=C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][Ring1][Branch2][=C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1]

2.701375

0.65675

3.4679

0.684617

0.409542

6.977911

0.122239

7.088126

O=C(Nc1ccc(Cl)cc1)Nc1nnc2nc(CC(=O)c3ccccc3)c(=O)[nH]n12

O=C(Nc1ccccc1)Nc1nnc2nc(CC(=O)c3ccccc3)c(=O)[nH]n12

[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][N][=C][N][=C][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][N][Ring2][Ring1][Ring1][Ring1][S]

[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][N][=C][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][N][Ring2][Ring1][Ring1][Ring1][S]

2.688496

0.66043

2.5354

0.570406

0.422108

7.088126

0.136016

8.71023

CO[C@@H](C(=O)N1CCc2onc(-c3ccccc3)c2C1)c1ccccc1

O=C(Cc1ccccc1)N1CCc2onc(-c3ccccc3)c2C1

[C][O][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1]

[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Ring1][#C]

2.751598

0.6424

3.614

0.702511

0.722622

8.71023

0.338779

8.930779

O=C(CS(=O)(=O)c1ccc(Br)cc1)/N=c1\cccc2[nH]snc1-2

O=C(CS(=O)(=O)c1ccccc1)/N=c1\cccc2[nH]snc1-2

[O][=C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][/N][=C][\C][=C][C][=C][NH1][S][N][=C][Ring1][=Branch2][Ring1][Branch1]

[O][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][/N][=C][\C][=C][C][=C][NH1][S][N][=C][Ring1][=Branch2][Ring1][Branch1]

3.241195

0.502516

2.2397

0.534189

0.714377

8.930779

0.366347

8.086285

COc1cc(-c2nnc(SCCCCCn3cccn3)o2)cc(OC)c1OC

c1ccc(-c2nnc(SCCCCCn3cccn3)o2)cc1

[C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][S][C][C][C][C][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C]

[C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][Branch1][=C][S][C][C][C][C][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1]

2.477895

0.720602

3.9215

0.740173

0.351136

8.086285

0.260786

9.294881

Cc1ccc(C)c(NC(=S)N/N=C/C2=CC[C@@H]3C[C@H]2C3(C)C)c1

S=C(N/N=C/C1=CC[C@H]2C[C@@H]1C2)Nc1ccccc1

[C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=S][N][/N][=C][/C][=C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1]

[S][=C][Branch1][#C][N][/N][=C][/C][=C][C][C@H1][C][C@@H1][Ring1][=Branch1][C][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1]

4.070454

0.265584

4.56804

0.819361

0.484981

9.294881

0.41186

6.533341

C[NH2+]Cc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4)cc3s2)c1C#N

O=C(Nc1ccc2nc(Sc3ccccn3)sc2c1)c1ccccc1

[C][NH2+1][C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#C][S][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][S][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2][C][#N]

[O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][N][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][Ring1][N][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1]

3.018986

0.566004

3.9681

0.745881

0.467291

6.533341

0.066668

7.441899

CNc1nc(C)c(C(=O)O[C@H](C)C(=O)OC)s1

c1cscn1

[C][N][C][=N][C][Branch1][C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][S][Ring1][#C]

[C][=C][S][C][=N][Ring1][Branch1]

2.81121

0.625369

1.21152

0.408259

0.817902

7.441899

0.180237

7.715742

CC(=O)Nc1ccc(C(N)=O)cc1Cl

c1ccccc1

[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][Cl]

[C][=C][C][=C][C][=C][Ring1][=Branch1]

1.674606

0.950113

1.3973

0.431013

0.777899

7.715742

0.214468

10.0762

Cc1[nH]c(C(=O)N2Cc3ccnn3CC[C@@H]2C[NH+]2CCCC2)c[nH+]1

O=C(c1c[nH+]c[nH]1)N1Cc2ccnn2CC[C@@H]1C[NH+]1CCCC1

[C][C][NH1][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C@@H1][Ring1][#Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1][=C][NH1+1][=Ring2][Ring1][#Branch1]

[O][=C][Branch1][Branch2][C][=C][NH1+1][=C][NH1][Ring1][Branch1][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C@@H1][Ring1][#Branch2][C][NH1+1][C][C][C][C][Ring1][Branch1]

5.456854

0

-0.57288

0.189708

0.790861

10.0762

0.509525

11.070204

O=C(Nc1ccccc1)[C@H]1CN(C(=O)NCc2ccccc2)CC12CCOCC2

[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][C][O][C][C][Ring1][=Branch1]

3.281796

0.490915

3.2635

0.659582

0.837628

11.070204

0.633776

11.044111

O=C1N[C@H](CC(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)C(=O)Nc2ccccc21

[O][=C][N][C@H1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=C]

3.21885

0.5089

2.7573

0.597584

0.609031

11.044111

0.630514

10.124905

CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)C(C)C

c1ccc(CCNCc2ccccc2)cc1

[C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C]

[C][=C][C][=C][Branch1][=N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]

2.530937

0.705447

3.0371

0.631853

0.779112

10.124905

0.515613

8.234441

Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1

O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1

[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][C]

[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C]

2.76989

0.637174

4.05302

0.756282

0.835911

8.234441

0.279305

10.900322

c1cnc2ccc(C[N@H+]3CCC[C@@H]3c3ccncn3)cc2c1

[C][=C][N][=C][C][=C][C][Branch1][P][C][N@H1+1][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=N][C][=N][Ring1][=Branch1][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1]

4.251592

0.213831

1.9448

0.49807

0.801829

10.900322

0.61254

9.831276

CC[C@H](c1nnnn1Cc1ccc(F)cc1)[N@@H+](CCCO)Cc1cc2cccc(C)c2[nH]c1=O

O=c1[nH]c2ccccc2cc1C[NH2+]Cc1nnnn1Cc1ccccc1

[C][C][C@H1][Branch2][Ring1][Ring2][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N@@H1+1][Branch1][Branch1][C][C][C][O][C][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][NH1][C][Ring1][O][=O]

[O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][NH2+1][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

4.082169

0.262237

1.92902

0.496137

0.332308

9.831276

0.47891

10.492626

C[NH2+]Cc1cccc([C@H]2C[N@H+](C)C[C@@H]2C(N)=O)c1

c1ccc([C@@H]2CC[NH2+]C2)cc1

[C][NH2+1][C][C][=C][C][=C][C][Branch1][S][C@H1][C][N@H1+1][Branch1][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#C]

[C][=C][C][=C][Branch1][Branch2][C@@H1][C][C][NH2+1][C][Ring1][Branch1][C][=C][Ring1][O]

5.3446

0

-1.9068

0.026332

0.572957

10.492626

0.561578

10.238324

Cc1cccc(-n2c(S[C@H](C)C(N)=O)nnc2-c2c[nH]c3ccccc23)c1

c1ccc(-n2cnnc2-c2c[nH]c3ccccc23)cc1

[C][C][=C][C][=C][C][Branch2][Ring1][P][N][C][Branch1][O][S][C@H1][Branch1][C][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]

[C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][N][=C][Ring1][Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2]

2.785893

0.632602

3.68992

0.71181

0.519154

10.238324

0.529791

9.780505

CC[C@H](NC(=O)N1CC[C@H]2OCC[N@H+](C)[C@@H]2C1)c1ccc(C)cc1

O=C(NCc1ccccc1)N1CC[C@H]2OCC[NH2+][C@@H]2C1

[C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][N@H1+1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][Ring1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]

[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][O][C][C][NH2+1][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2]

4.3843

0.175914

1.14352

0.39993

0.872026

9.780505

0.472563