yairschiff/zinc250k · Datasets at Hugging Face

O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)[C@H]1Cc2ccccc2O1

3.429

0.891943

3.443742

O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)[C@H]1Cc2ccccc2O1

15

1

0

12

4

0

2

0

Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1

1.86212

0.680598

3.791473

Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1

8

0

6

2

0

1

0

1

0

O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc2ccccc2c1

2.5887

0.550429

1.994901

O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc2ccccc2c1

8

3

0

16

3

0

1

2

0

O=C(c1cc2c(F)cccc2[nH]1)N(C[C@@H]1CCCO1)c1ccncc1

3.5278

0.772637

2.964194

O=C(c1cc2c(F)cccc2[nH]1)N(C[C@@H]1CCCO1)c1ccncc1

11

1

0

16

4

0

2

0

Cc1cc(C)c(NC(=O)c2cc3ccccc3n2C)c(C)c1

4.35586

0.716572

1.977833

Cc1cc(C)c(NC(=O)c2cc3ccccc3n2C)c(C)c1

7

1

0

16

3

0

1

2

0

CSc1ccccc1NC(=O)N[C@@H](CO)c1ccc(Cl)cc1

3.917

0.701041

2.455617

CSc1ccccc1NC(=O)N[C@@H](CO)c1ccc(Cl)cc1

10

1

0

12

2

0

2

0

Cc1cc(Br)ccc1CNC(=O)C1CC=CC1

3.33992

0.835505

2.224512

Cc1cc(Br)ccc1CNC(=O)C1CC=CC1

10

2

0

6

2

0

1

0

COc1ccc(CN/C(C)=C2/C(=O)N(c3ccc(OC)cc3)N=C2C)cc1

3.4901

0.778503

2.181467

COc1ccc(CN/C(C)=C2/C(=O)N(c3ccc(OC)cc3)N=C2C)cc1

14

3

0

12

3

0

1

2

0

O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCOCC1

2.0395

0.794086

2.301103

O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCOCC1

18

2

0

6

3

0

1

2

0

CC1(C)C(=O)NCC[NH+]1Cc1ccc(OCC(F)F)cc1

0.6238

0.852549

4.068212

CC1(C)C(=O)NCC[NH+]1Cc1ccc(OCC(F)F)cc1

15

1

0

6

2

0

2

0

Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(=O)NC(C)C)cc1

3.29372

0.632242

1.817736

Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(=O)NC(C)C)cc1

11

3

0

12

2

0

2

0

C[C@@H]([C@@H](O)c1ccc2ncnn2c1)[N+](=O)[O-]

0.4279

0.612613

3.818362

C[C@@H]([C@@H](O)c1ccc2ncnn2c1)[N+](=O)[O-]

6

1

0

10

2

0

1

0

C[C@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]1CCC[C@@H]1O

3.0379

0.861574

3.042297

C[C@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]1CCC[C@@H]1O

15

1

0

6

2

0

1

0

COC[C@H]1CCC[NH+](Cc2cc(C)n(Cc3ccco3)c2C)C1

2.18754

0.888182

4.335534

COC[C@H]1CCC[NH+](Cc2cc(C)n(Cc3ccco3)c2C)C1

15

0

10

3

0

2

1

0

Cc1ccc([C@H](C)NC(=O)CN(C)C(=O)OC(C)(C)C)cc1F

3.17822

0.911885

2.565772

Cc1ccc([C@H](C)NC(=O)CN(C)C(=O)OC(C)(C)C)cc1F

15

2

0

6

1

0

1

0

COc1ccc(N2CCn3c2nn(CC(N)=O)c(=O)c3=O)cc1

-0.9494

0.763628

2.441465

COc1ccc(N2CCn3c2nn(CC(N)=O)c(=O)c3=O)cc1

10

3

0

12

3

0

1

2

0

ClC(Cl)(Cl)c1nonc1C(Cl)(Cl)Cl

3.723

0.666236

3.884031

ClC(Cl)(Cl)c1nonc1C(Cl)(Cl)Cl

8

0

5

1

0

1

0

CCc1sc(C(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)cc1C

2.60332

0.876029

2.751356

CCc1sc(C(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)cc1C

15

2

0

11

3

0

1

2

0

C[NH+](C)Cc1cc(NC(=O)CCCC(=O)N2CCCCCC2)[nH]n1

0.5656

0.693651

3.303708

C[NH+](C)Cc1cc(NC(=O)CCCC(=O)N2CCCCCC2)[nH]n1

18

2

0

5

2

0

1

0

1

0

C[C@@H](Nc1ccc(COC(C)(C)C)cc1)c1ccc(C#N)cc1

5.04648

0.806258

2.517113

C[C@@H](Nc1ccc(COC(C)(C)C)cc1)c1ccc(C#N)cc1

11

0

1

12

2

0

2

0

NC(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(F)cc3)c2=O)cc1

2.3869

0.727176

1.904918

NC(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(F)cc3)c2=O)cc1

8

3

0

18

3

0

3

0

Cc1cc(C(=O)N2CC[C@H](C)C[C@H]2C)c2c(C)nn(C)c2n1

2.84574

0.807639

3.146647

Cc1cc(C(=O)N2CC[C@H](C)C[C@H]2C)c2c(C)nn(C)c2n1

13

1

0

10

3

0

1

2

0

Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)cc1CC2

3.29062

0.745065

3.572808

Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N3C[C@H](C)C[C@H](C)C3)cc1CC2

23

2

0

10

5

0

3

2

0

Cc1cc(C)cc(NC(=O)CC(C)C)c1

3.28804

0.791924

1.72

Cc1cc(C)cc(NC(=O)CC(C)C)c1

8

1

0

6

1

0

1

0

COc1cc(OC)cc([C@H]2CC[NH+](CCC(F)(F)F)C2)c1

2.0284

0.903689

4.271185

COc1cc(OC)cc([C@H]2CC[NH+](CCC(F)(F)F)C2)c1

16

0

6

2

0

1

0

CCn1ccnc(N2CCCC[C@@H](N3CC[NH+](C)CC3)C2)c1=O

-0.5476

0.844902

3.953672

CCn1ccnc(N2CCCC[C@@H](N3CC[NH+](C)CC3)C2)c1=O

18

1

0

6

3

0

2

1

0

C[C@@H]1CCC[C@](O)(c2ccc(Cl)s2)CC1

4.1893

0.705975

3.337913

C[C@@H]1CCC[C@](O)(c2ccc(Cl)s2)CC1

11

0

5

2

0

1

0

1

0

CCOC(=O)C[C@H](C)CNC(=O)C(=O)N1CCc2ccc(C)cc21

1.58962

0.662007

2.879646

CCOC(=O)C[C@H](C)CNC(=O)C(=O)N1CCc2ccc(C)cc21

16

3

0

6

2

0

1

0

COc1ccccc1C[NH+]1CCC[C@H](N2CCCC2=O)C1

0.8649

0.905961

4.05095

COc1ccccc1C[NH+]1CCC[C@H](N2CCCC2=O)C1

16

1

0

6

3

0

1

2

0

CCNc1ccc2c(OC)ccc(F)c2n1

2.8143

0.857525

2.077887

CCNc1ccc2c(OC)ccc(F)c2n1

6

0

11

2

0

2

0

Oc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)c(O)c1

1.2802

0.559111

4.299541

Oc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)c(O)c1

12

0

18

4

0

1

3

0

COc1ccc(O)c(CNC2CC[NH+](Cc3ccccc3Cl)CC2)c1

2.3913

0.740326

3.234703

COc1ccc(O)c(CNC2CC[NH+](Cc3ccccc3Cl)CC2)c1

15

0

12

3

0

3

0

Cc1ccc(NCc2cccc(C(=O)NCc3ccco3)c2)c(F)c1

4.26922

0.676882

1.951215

Cc1ccc(NCc2cccc(C(=O)NCc3ccco3)c2)c(F)c1

9

1

0

17

3

0

1

2

0

Cc1c(C(=O)N(C)[C@@H]2CCN(c3ccccc3Cl)C2=O)cnn1C

2.25942

0.858037

2.927724

Cc1c(C(=O)N(C)[C@@H]2CCN(c3ccccc3Cl)C2=O)cnn1C

13

2

0

11

3

0

2

1

0

Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1cccc(Cl)c1C

3.58994

0.859556

2.421943

Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1cccc(Cl)c1C

10

2

0

12

2

0

2

0

CCOC(=O)[C@H]1CCCN(C(=O)c2cn(CCc3ccccc3)nn2)C1

1.9361

0.743632

2.610463

CCOC(=O)[C@H]1CCCN(C(=O)c2cn(CCc3ccccc3)nn2)C1

15

2

0

11

3

0

1

2

0

C[C@@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)c1ccc(F)c(Cl)c1

0.6281

0.833124

3.537153

C[C@@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)c1ccc(F)c(Cl)c1

12

3

0

6

2

0

1

0

CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1

4.5998

0.703205

3.500591

CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1

20

4

0

6

4

0

1

3

0

CN(Cc1ccno1)Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn12

1.6277

0.640209

3.789982

CN(Cc1ccno1)Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn12

20

1

0

15

5

0

2

3

0

Cc1cc(F)c([C@@H]([NH3+])[C@H]2Cc3ccccc3O2)cc1F

2.55992

0.897045

3.652849

Cc1cc(F)c([C@@H]([NH3+])[C@H]2Cc3ccccc3O2)cc1F

10

0

12

3

0

1

2

0

COc1ccc(OCC(=O)N/N=C2\CCCc3ccccc32)cc1

2.9308

0.852724

2.021619

COc1ccc(OCC(=O)N/N=C2\CCCc3ccccc32)cc1

12

2

0

12

3

0

3

0

CC(C)[NH+]1CCC(N2CC[NH+](Cc3c(F)ccc(F)c3F)C[C@@H]2CCO)CC1

0.0111

0.604014

5.25932

CC(C)[NH+]1CCC(N2CC[NH+](Cc3c(F)ccc(F)c3F)C[C@@H]2CCO)CC1

24

0

6

3

0

3

0

CC[NH2+][C@@H](C)c1cc(F)c(C)cc1N1C[C@H](C)S[C@H](C)C1

3.10862

0.909867

4.528861

CC[NH2+][C@@H](C)c1cc(F)c(C)cc1N1C[C@@H](C)S[C@@H](C)C1

16

0

6

2

0

2

0

CC(C)c1nsc(NC[C@H](C2CC2)[NH+](C)C)n1

0.9965

0.807939

4.399228

CC(C)c1nsc(NC[C@H](C2CC2)[NH+](C)C)n1

13

0

5

2

1

0

1

0

COc1cccc(C2=C[C@H](C(=O)N3CCCCC3)N=N2)c1

2.883

0.850325

3.149294

COc1cccc(C2=C[C@H](C(=O)N3CCCCC3)N=N2)c1

14

3

0

6

3

0

1

2

0

O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)NC2CC2)ccc1Br

2.3117

0.476109

2.325245

O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)NC2CC2)ccc1Br

10

4

0

16

4

1

0

1

2

0

c1ccc2c(c1)CC[C@H]([C@H]1CCCc3cccnc31)N2

3.9284

0.815534

3.173906

c1ccc2c(c1)CC[C@H]([C@H]1CCCc3cccnc31)N2

11

0

12

4

0

4

0

Cc1ccc(NC(=S)NC(C)C)cc1C

2.99824

0.744471

1.793433

Cc1ccc(NC(=S)NC(C)C)cc1C

8

1

0

6

1

0

1

0

C[C@@H](Nc1ccc2c(c1)CCC2)C(=O)N1CCCC1

2.5981

0.901093

2.458359

C[C@@H](Nc1ccc2c(c1)CCC2)C(=O)N1CCCC1

14

1

0

6

3

0

2

1

0

CCOc1ccc(Nc2ccc(C#N)c([N+](=O)[O-])c2)cc1

3.60878

0.651563

2.045455

CCOc1ccc(Nc2ccc(C#N)c([N+](=O)[O-])c2)cc1

8

1

12

2

0

2

0

CC(C)OC(=O)CCNC(=O)c1cnn(-c2ccc(F)cc2)n1

1.4779

0.822812

2.29166

CC(C)OC(=O)CCNC(=O)c1cnn(-c2ccc(F)cc2)n1

11

2

0

11

2

0

1

0

CCCCOc1ccccc1NC(=O)c1scnc1C1CC1

4.4517

0.734537

2.300655

CCCCOc1ccccc1NC(=O)c1scnc1C1CC1

12

1

0

11

3

1

0

1

0

O=C1N=C(N2CCCCC2)S/C1=C1/C(=O)Nc2ccccc21

2.4651

0.747021

2.497357

O=C1N=C(N2CCCCC2)S/C1=C1/C(=O)Nc2ccccc21

15

4

0

6

4

0

2

0

Cc1c([C@H](C)NC(=O)c2[nH]c3ccccc3c2Cl)cnn1C

3.35422

0.763446

2.787395

Cc1c([C@H](C)NC(=O)c2[nH]c3ccccc3c2Cl)cnn1C

8

1

0

15

3

0

2

1

0

CSc1cccc2sc(N3CCN(C(=O)c4ccn(C(C)C)n4)CC3)nc12

3.758

0.605025

2.588306

CSc1cccc2sc(N3CCN(C(=O)c4ccn(C(C)C)n4)CC3)nc12

14

1

0

15

4

0

2

0

Cc1ccc(C)c2nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c3cc12

4.62954

0.497208

2.430988

Cc1ccc(C)c2nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c3cc12

10

1

0

21

5

0

2

3

0

COC(=O)CCN(Cc1cnc2ncccn12)C1CCOCC1

1.2734

0.755977

2.826947

COC(=O)CCN(Cc1cnc2ncccn12)C1CCOCC1

14

1

0

10

3

0

1

2

0

O=C(c1c[nH]c2ccc(F)cc12)N(CC1CC1)CC(F)(F)F

3.7215

0.833617

2.477183

O=C(c1c[nH]c2ccc(F)cc12)N(CC1CC1)CC(F)(F)F

13

1

0

10

3

1

0

1

0

O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl

4.4909

0.607675

3.348236

O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl

16

4

0

12

4

0

2

0

Cc1cccc(C)c1NC(=O)C[NH+]1CCC(OCc2ccc(F)cc2)CC1

2.64514

0.817002

3.135915

Cc1cccc(C)c1NC(=O)C[NH+]1CCC(OCc2ccc(F)cc2)CC1

16

1

0

12

3

0

3

0

C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1COCCO1

1.1913

0.683512

3.545385

C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H]1COCCO1

16

1

0

2

0

2

0

CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1

2.4966

0.547992

2.794761

CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1

17

2

0

1

0

1

0

Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)c1

4.34492

0.406267

2.511335

Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)c1

16

5

0

17

5

0

3

2

0

CC(=O)N[C@@H]1C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C

3.202

0.78317

4.247596

CC(=O)N[C@@H]1C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C

24

4

0

4

0

1

3

0

CCCNC(=O)[C@H]1CS[C@H](c2ccccc2O)N1C(C)=O

1.8809

0.89649

3.087671

CCCNC(=O)[C@H]1CS[C@H](c2ccccc2O)N1C(C)=O

14

2

0

6

2

0

1

0

Cc1ccc(N2CC[C@H](C(=O)NC[C@@H](CC(C)C)N3CCOCC3)C2=O)cc1

2.21102

0.730992

3.175726

Cc1ccc(N2CC[C@H](C(=O)NC[C@@H](CC(C)C)N3CCOCC3)C2=O)cc1

22

2

0

6

3

0

1

2

0

COc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1OC

3.0463

0.86325

1.882684

COc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1OC

14

1

0

12

3

0

3

0

Cc1ccc(C(F)(F)F)cc1/C=C/C(=O)[O-]

1.77692

0.730242

2.73608

Cc1ccc(C(F)(F)F)cc1/C=C/C(=O)[O-]

8

2

0

6

1

0

1

0

Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1

3.15242

0.697074

2.802016

Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1

13

1

0

18

4

0

4

0

c1cc(C[NH2+]Cc2ccco2)cc(OC2CCCC2)c1

2.8646

0.871296

3.040753

c1cc(C[NH2+]Cc2ccco2)cc(OC2CCCC2)c1

11

0

11

3

0

2

1

0

O=C(c1cccs1)N(Cc1ccc(F)cc1)Cc1cc(-c2ccccc2)cn2nnnc12

4.8345

0.360487

2.54966

O=C(c1cccs1)N(Cc1ccc(F)cc1)Cc1cc(-c2ccccc2)cn2nnnc12

8

1

0

27

5

0

2

3

0

COc1ccccc1CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl

0.7583

0.846109

3.032989

COc1ccccc1CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl

12

3

0

6

2

0

1

0

c1cc(-c2nc3c4cn[nH]c4ncn3n2)ccc1COc1ccc2c(c1)CCC2

3.7353

0.497444

2.594161

c1cc(-c2nc3c4cn[nH]c4ncn3n2)ccc1COc1ccc2c(c1)CCC2

8

0

26

6

0

3

0

CN(C(=O)c1ccc(Cl)cc1O)C1CCC(=O)CC1

2.6293

0.903566

2.328621

CN(C(=O)c1ccc(Cl)cc1O)C1CCC(=O)CC1

12

2

0

6

2

0

2

0

CNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1

0.7297

0.874555

2.048643

CNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1

10

3

0

6

1

0

1

0

Cc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)[O-])c3ccccc32)c(C)c1

1.73594

0.852727

3.131172

Cc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)[O-])c3ccccc32)c(C)c1

11

3

0

12

3

0

1

2

0

Cn1cc(C(N)=O)c(NC(=O)c2ccc3sccc3c2)n1

1.986

0.778782

2.423793

Cn1cc(C(N)=O)c(NC(=O)c2ccc3sccc3c2)n1

6

2

0

15

3

0

2

1

0

COc1cc2c(cc1O)[C@H](c1cnc(-c3cccc(C)c3)nc1)CC(=O)N2

3.64032

0.67772

2.966675

COc1cc2c(cc1O)[C@H](c1cnc(-c3cccc(C)c3)nc1)CC(=O)N2

11

1

0

18

4

0

4

0

CC(=O)Nc1ccc(O[C@H](C)c2nc(C(C)(C)C)no2)cc1

3.4655

0.915271

2.676843

CC(=O)Nc1ccc(O[C@H](C)c2nc(C(C)(C)C)no2)cc1

11

1

0

11

2

0

1

0

O=C(c1c(-c2ccccc2)nc2sc3c(n12)CCCC3)C(F)(F)F

4.6866

0.600855

2.691574

O=C(c1c(-c2ccccc2)nc2sc3c(n12)CCCC3)C(F)(F)F

11

1

0

15

4

0

2

0

C=C[C@](C)(O)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]21C

4.6814

0.731645

4.432208

C=C[C@](C)(O)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C

20

3

0

2

0

2

0

CC[C@H](C)Sc1nncn1-c1ccccc1C

3.46632

0.758339

2.691001

CC[C@H](C)Sc1nncn1-c1ccccc1C

7

0

11

2

0

1

0

COCC(=O)N1CCCc2ccc(NC(=O)c3cccc(Br)c3)cc21

3.627

0.826629

2.077179

COCC(=O)N1CCCc2ccc(NC(=O)c3cccc(Br)c3)cc21

13

2

0

12

3

0

3

0

C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc2ccccc2c1

4.8992

0.70871

2.137348

C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc2ccccc2c1

7

1

0

17

3

0

3

0

Cc1cc(Br)ccc1SCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1

4.74232

0.428003

2.376729

Cc1cc(Br)ccc1SCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1

19

2

0

12

4

0

4

0

Nc1ccc2c(c1)CN(C(=O)c1ccc(Cl)cn1)CC2

2.5157

0.818882

2.167517

Nc1ccc2c(c1)CN(C(=O)c1ccc(Cl)cn1)CC2

9

1

0

12

3

0

3

0

C[C@H](CN(C)C(=O)c1ccc(F)c(F)c1F)C(=O)[O-]

0.5619

0.768316

3.227485

C[C@H](CN(C)C(=O)c1ccc(F)c(F)c1F)C(=O)[O-]

11

2

0

6

1

0

1

0

NC(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c([N+](=O)[O-])c1

3.9957

0.268645

2.28131

NC(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c([N+](=O)[O-])c1

12

3

0

18

4

0

1

3

0

CN(C(=O)CSCC(F)(F)F)c1cccc([N+](=O)[O-])c1

2.8531

0.615061

2.555486

CN(C(=O)CSCC(F)(F)F)c1cccc([N+](=O)[O-])c1

12

2

0

6

1

0

1

0

C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@H]1COc2ccccc2O1

3.00382

0.460741

3.07878

C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@H]1COc2ccccc2O1

14

2

0

16

4

0

2

0

CC(=O)N[C@@H](CC(=O)Nc1ccnn1Cc1ccc(C)o1)c1ccccc1

3.03882

0.665004

2.761847

CC(=O)N[C@@H](CC(=O)Nc1ccnn1Cc1ccc(C)o1)c1ccccc1

11

2

0

16

3

0

2

1

0

COCCOc1c(Cl)cccc1NC(=O)Cc1c[nH]c2ccccc12

4.0277

0.604177

2.094201

COCCOc1c(Cl)cccc1NC(=O)Cc1c[nH]c2ccccc12

10

1

0

16

3

0

1

2

0

COCCN1[C@@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@H]1C

-0.7689

0.727699

4.595486

COCCN1[C@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@@H]1C

20

1

0

2

1

0

1

0

CSc1nncn1/N=C\c1cc(Cl)ccc1F

2.6747

0.633576

2.720908

CSc1nncn1/N=C\c1cc(Cl)ccc1F

6

1

0

11

2

0

1

0

CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1

1.8324

0.635841

3.083868

CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1

15

2

0

2

0

1

0

1

0

C[C@@H](CCO)SCc1ccccc1OC(F)F

3.2921

0.803263

2.794523

C[C@@H](CCO)SCc1ccccc1OC(F)F

11

0

6

1

0

1

0

C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)NC1CCC(O)CC1

2.4535

0.790937

2.876983

C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)NC1CCC(O)CC1

18

2

0

6

3

1

0

2

0

Fc1ccc(F)c(C[NH+]2CCC(n3cc(-c4cccnc4)nn3)CC2)c1F

2.1774

0.714719

3.606099

Fc1ccc(F)c(C[NH+]2CCC(n3cc(-c4cccnc4)nn3)CC2)c1F

13

0

17

4

0

1

3

0

CCC[NH+](C)C[C@H]1CCN(C(=O)Nc2cc(NC(C)=O)ccc2C)C1

1.73192

0.739326

3.750912

CCC[NH+](C)C[C@H]1CCN(C(=O)Nc2cc(NC(C)=O)ccc2C)C1

18

2

0

6

2

0

1

0

Cc1nc2ncnn2c(NCCOC2CCCCCC2)c1C

2.89244

0.673933

2.636526

Cc1nc2ncnn2c(NCCOC2CCCCCC2)c1C

14

0

10

3

0

1

0