yairschiff/zinc250k · Datasets at Hugging Face

CC(C)Oc1ccc(-c2nc(C(=O)O[C@@H](C)[C@@H]3CCOC3)cs2)cc1

4.1791

0.694317

3.199562

CC(C)Oc1ccc(-c2nc(C(=O)O[C@@H](C)[C@@H]3CCOC3)cs2)cc1

15

1

0

11

3

0

2

1

0

CN(C[C@@H]1CCCN(C(=O)NCCc2ccc(F)cc2)C1)C(=O)OC(C)(C)C

3.6567

0.808395

2.690205

CN(C[C@@H]1CCCN(C(=O)NCCc2ccc(F)cc2)C1)C(=O)OC(C)(C)C

21

2

0

6

2

0

2

0

COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1

2.59536

0.689402

2.816026

COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1

19

3

0

11

3

0

1

2

0

Cc1nc(-c2ccc(Cl)s2)sc1C(=O)N[C@H]1C[C@H]1C

3.97162

0.899141

3.169026

Cc1nc(-c2ccc(Cl)s2)sc1C(=O)N[C@H]1C[C@H]1C

10

1

0

10

3

1

0

2

0

COc1cc(F)c([C@H]([NH3+])c2ccc(SC)cc2)cc1OC

2.8961

0.856933

3.115958

COc1cc(F)c([C@H]([NH3+])c2ccc(SC)cc2)cc1OC

10

0

12

2

0

2

0

Cc1ccc(-n2ccnc2SCC(=O)N(CC(N)=O)C(C)C)cc1C

2.30354

0.769613

2.424945

Cc1ccc(-n2ccnc2SCC(=O)N(CC(N)=O)C(C)C)cc1C

13

2

0

11

2

0

1

0

Cc1cccc(/C=C2\SC(=S)N(c3c(C)cccc3C)C2=O)c1

5.01766

0.542565

2.213178

Cc1cccc(/C=C2\SC(=S)N(c3c(C)cccc3C)C2=O)c1

10

3

0

12

3

0

1

2

0

CC1=C(C(=O)OC(C)C)[C@H](C)N=C1C(=O)Nc1ncc(C)s1

2.50122

0.863018

3.48008

CC1=C(C(=O)OC(C)C)[C@H](C)N=C1C(=O)Nc1ncc(C)s1

14

4

0

5

2

0

2

0

COC(=O)c1cccc(C(=O)N2C[C@@H](c3ccc(F)cc3)C[C@H]2C)c1

3.6305

0.780319

2.775719

COC(=O)c1cccc(C(=O)N2C[C@@H](c3ccc(F)cc3)C[C@H]2C)c1

13

2

0

12

3

0

1

2

0

O=C(NCCCn1ncccc1=O)[C@@H]1CC(=O)N(c2ccccc2)C1

0.8027

0.801438

2.563364

O=C(NCCCn1ncccc1=O)[C@@H]1CC(=O)N(c2ccccc2)C1

12

3

0

12

3

0

1

2

0

CCC(=O)N1CCCN(C(=O)N[C@@H]2CCc3ccccc32)CC1

2.3278

0.911649

2.542755

CCC(=O)N1CCCN(C(=O)N[C@@H]2CCc3ccccc32)CC1

17

2

0

6

3

0

1

0

Cc1cccc([C@@H](C)[NH2+]CCS(=O)(=O)C(C)(C)C)c1C

2.14114

0.90849

3.779836

Cc1cccc([C@@H](C)[NH2+]CCS(=O)(=O)C(C)(C)C)c1C

12

2

0

6

1

0

1

0

Cc1ccc(-c2cnc(CCC(=O)NCC(C)(C)c3ccncc3)o2)cc1

4.07162

0.66157

2.365284

Cc1ccc(-c2cnc(CCC(=O)NCC(C)(C)c3ccncc3)o2)cc1

11

1

0

17

3

0

1

2

0

Cc1cc(NN)c2cccc(OC(F)(F)F)c2[nH+]1

2.14652

0.6428

3.556977

Cc1cc(NN)c2cccc(OC(F)(F)F)c2[nH+]1

8

0

11

2

0

2

0

C[C@H]1CCC[C@@H](C(=O)Nc2cccc(OCCc3ccccc3)c2)[NH2+]1

2.751

0.845604

3.435435

C[C@H]1CCC[C@@H](C(=O)Nc2cccc(OCCc3ccccc3)c2)[NH2+]1

14

1

0

12

3

0

3

0

Cn1ncnc1CCNC(=O)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1

2.5843

0.908625

3.221074

Cn1ncnc1CCNC(=O)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1

12

1

0

11

3

1

0

1

0

CC[C@H](Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1nnc(COC)s1

4.31506

0.396856

3.29499

CC[C@H](Sc1nnc2cc(C)c3cc(C)cc(C)c3n12)C(=O)Nc1nnc(COC)s1

13

1

0

20

4

0

2

0

CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(C4CC4)o3)CC2)cc1

2.914

0.76279

2.295166

CCOc1ccc(S(=O)(=O)N2CCC(c3nnc(C4CC4)o3)CC2)cc1

16

2

0

11

4

1

0

1

2

0

Cc1cc2nc(C)c(CCC(=O)NC[C@@H](c3ccccc3)N3CCOCC3)c(C)n2n1

2.77686

0.631488

2.891794

Cc1cc2nc(C)c(CCC(=O)NC[C@@H](c3ccccc3)N3CCOCC3)c(C)n2n1

17

1

0

16

4

0

1

3

0

COc1ccc(N2C(=O)CS[C@H]2c2ccc(Cl)cc2)cc1Cl

4.7806

0.759471

2.554566

COc1ccc(N2C(=O)CS[C@H]2c2ccc(Cl)cc2)cc1Cl

11

1

0

12

3

0

1

2

0

C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C([O-])[C@H](C[C@](C)(O)C(=O)[O-])NC1=O

0.6261

0.465834

5.692541

C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C([O-])[C@H](C[C@](C)(O)C(=O)[O-])NC1=O

28

6

0

3

0

1

2

0

CS(=O)(=O)c1ccc(NC(=O)N2CCC[C@H]2CC2CCCCC2)cc1

4.0568

0.84401

2.624717

CS(=O)(=O)c1ccc(NC(=O)N2CCC[C@H]2CC2CCCCC2)cc1

18

3

0

6

3

0

1

2

0

COc1ccc(S(=O)(=O)Nc2ccccc2-n2nc(C)cc2C)cc1NC(C)=O

3.25694

0.634049

2.175606

COc1ccc(S(=O)(=O)Nc2ccccc2-n2nc(C)cc2C)cc1NC(C)=O

11

3

0

17

3

0

1

2

0

Cn1c(=O)n(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)c2ccccc21

2.6729

0.783929

2.671452

Cn1c(=O)n(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)c2ccccc21

11

2

0

16

4

0

1

3

0

N#C/C(C(=O)NC1CCCC1)=C(/[O-])Cc1cnn(-c2ccccc2)c1

1.61158

0.514609

2.843872

N#C/C(C(=O)NC1CCCC1)=C(/[O-])Cc1cnn(-c2ccccc2)c1

13

2

1

11

3

0

2

1

0

NC(=O)[C@H](Nc1cccc(Oc2ccccc2)c1)c1ccc(F)cc1

4.2565

0.678245

2.314629

NC(=O)[C@H](Nc1cccc(Oc2ccccc2)c1)c1ccc(F)cc1

8

1

0

18

3

0

3

0

CCN(C[C@@H]1CCOC1)C(=O)Nc1cc2c(cc1Cl)OCCO2

3.0015

0.905454

2.8907

CCN(C[C@@H]1CCOC1)C(=O)Nc1cc2c(cc1Cl)OCCO2

18

1

0

6

3

0

1

2

0

CCCCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1

3.22852

0.727951

2.178141

CCCCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1

16

3

0

11

3

0

1

2

0

CC[C@@H](NC(=O)c1ccc(Br)o1)C(=O)N1CCOCC1

1.4093

0.905091

2.706818

CC[C@@H](NC(=O)c1ccc(Br)o1)C(=O)N1CCOCC1

14

2

0

5

2

0

1

0

CC[C@]1(c2ccccc2)NC(=O)N(CCOc2ccc(Cl)cc2Cl)C1=O

4.2295

0.717776

2.614226

CC[C@]1(c2ccccc2)NC(=O)N(CCOc2ccc(Cl)cc2Cl)C1=O

14

2

0

12

3

0

1

2

0

COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)c1

3.05312

0.639754

2.258116

COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)c1

13

3

0

17

4

0

2

0

Cc1ccc(OCC(=O)NC(=S)NC[C@H]2CCCO2)cc1

1.54352

0.815752

2.471811

Cc1ccc(OCC(=O)NC(=S)NC[C@H]2CCCO2)cc1

14

2

0

6

2

0

1

0

CN(C(=O)CCOc1cccc(C(N)=O)c1)[C@H]1CCC[NH+](C)C1

-0.3101

0.781361

3.920975

CN(C(=O)CCOc1cccc(C(N)=O)c1)[C@H]1CCC[NH+](C)C1

16

2

0

6

2

0

2

0

COC(=O)c1ccc(NC(=O)c2c(C)sc3ncnc(N4CCC[C@H](C)C4)c23)cc1

4.27492

0.603971

2.84279

COC(=O)c1ccc(NC(=O)c2c(C)sc3ncnc(N4CCC[C@H](C)C4)c23)cc1

15

2

0

16

4

0

1

3

0

Cn1ncc2c1CC/C(=C\c1ccc(-n3cncn3)c(F)c1)C2=O

2.3524

0.679785

2.798112

Cn1ncc2c1CC/C(=C\c1ccc(-n3cncn3)c(F)c1)C2=O

9

2

0

16

4

0

2

0

O=C(Cc1ccc([N+](=O)[O-])cc1)NCC1(O)CCOCC1

0.795

0.627478

2.297932

O=C(Cc1ccc([N+](=O)[O-])cc1)NCC1(O)CCOCC1

14

2

0

6

2

0

2

0

C=CCOc1ccc(CNc2ccc(OC)cc2)cc1

3.8721

0.748976

1.689997

C=CCOc1ccc(CNc2ccc(OC)cc2)cc1

8

1

0

12

2

0

2

0

C[C@H]1N=C(CCNC(=O)CCC2=c3ccccc3=[NH+]C2)CS1

-0.6286

0.765439

4.495172

C[C@H]1N=C(CCNC(=O)CCC2=c3ccccc3=[NH+]C2)CS1

14

4

0

6

3

0

2

1

0

COC(=O)c1cc(NC(=O)[C@@H]2CCO[C@H]2C)ccc1C

2.14512

0.862769

2.9586

COC(=O)c1cc(NC(=O)[C@@H]2CCO[C@H]2C)ccc1C

13

2

0

6

2

0

1

0

COc1ccccc1[C@@H](C)NC(=O)c1cnc2c(C)cccn2c1=O

2.50252

0.792867

2.575324

COc1ccccc1[C@@H](C)NC(=O)c1cnc2c(C)cccn2c1=O

8

2

0

17

3

0

3

0

CC[C@@H](C)NS(=O)(=O)c1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1OC

1.0845

0.788743

3.276728

CC[C@@H](C)NS(=O)(=O)c1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1OC

15

5

0

6

2

0

1

0

CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1

1.001

0.862769

2.068896

CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1

16

3

0

6

2

0

2

0

COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2

2.9233

0.782883

3.501017

COCCCNC(=O)[C@H]1CN(C(=O)c2cccs2)CC12CCCCC2

20

2

0

5

3

0

2

1

0

CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC[C@H](O)c1ccco1

1.692

0.746849

3.931864

CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC[C@H](O)c1ccco1

16

2

0

5

2

0

1

0

Cc1cc2ncn(C[C@H]3CC3(Cl)Cl)c2cc1C

3.84694

0.733205

3.099748

Cc1cc2ncn(C[C@H]3CC3(Cl)Cl)c2cc1C

9

0

10

3

1

0

1

0

Cc1ccccc1OCC(=O)O[C@@H](C)c1nccs1

3.13472

0.777218

2.633175

Cc1ccccc1OCC(=O)O[C@@H](C)c1nccs1

8

1

0

11

2

0

1

0

C[C@H](C(=O)N1CCOCC1)[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1

-0.6369

0.805479

3.716899

C[C@H](C(=O)N1CCOCC1)[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1

22

1

0

6

4

0

1

3

0

CCN(C(=O)[C@@H]1Cc2ccccc2S1)[C@H]1CCC[C@@H]1C[NH3+]

1.9625

0.929331

4.134385

CCN(C(=O)[C@@H]1Cc2ccccc2S1)[C@H]1CCC[C@@H]1C[NH3+]

16

1

0

6

3

0

2

1

0

Cc1cc(Br)ccc1NC(=O)[C@@H](C)[NH+](C)Cc1cccs1

2.86092

0.829992

3.78804

Cc1cc(Br)ccc1NC(=O)[C@@H](C)[NH+](C)Cc1cccs1

10

1

0

11

2

0

1

0

COC(=O)[C@H]1CCC[C@H]1NC(=O)Nc1ccc(C)cc1C

2.76664

0.836365

2.753097

COC(=O)[C@H]1CCC[C@H]1NC(=O)Nc1ccc(C)cc1C

14

2

0

6

2

0

1

0

CC(C)NS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccccc2Br)cc1

3.6268

0.723313

2.386103

CC(C)NS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccccc2Br)cc1

11

3

0

12

2

0

2

0

CC(C)OCCN1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1

3.2799

0.862763

2.144843

CC(C)OCCN1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1

19

1

0

6

2

0

2

0

CCn1cc(-c2nc(-c3cccc(Cl)c3)no2)c(=O)c2ccccc21

4.3918

0.525492

2.198663

CCn1cc(-c2nc(-c3cccc(Cl)c3)no2)c(=O)c2ccccc21

5

1

0

22

4

0

1

3

0

COC[C@@H](C)NC(=O)C(=O)Nc1cc(-c2ccccc2)nn1C(C)C

2.2206

0.789117

2.802816

COC[C@@H](C)NC(=O)C(=O)Nc1cc(-c2ccccc2)nn1C(C)C

13

2

0

11

2

0

1

0

C#CCOc1ccccc1CN1CCN(C2=[NH+]C[C@@H](C)S2)CC1

0.3881

0.826761

3.744629

C#CCOc1ccccc1CN1CCN(C2=[NH+]C[C@@H](C)S2)CC1

17

1

6

3

0

1

2

0

Cc1ccc(C[C@H](O)c2c(F)cc(Br)cc2F)cc1

4.31182

0.853643

2.525589

Cc1ccc(C[C@H](O)c2c(F)cc(Br)cc2F)cc1

8

0

12

2

0

2

0

COC(=O)[C@@]1(NC2CCCC2)CCCS[C@H]1C

2.3459

0.788524

3.72995

COC(=O)[C@@]1(NC2CCCC2)CCCS[C@H]1C

17

1

0

2

0

1

0

CCC[NH2+][C@H](Cc1ccccc1)[C@@H]1CN(CC)CCO1

1.2918

0.822907

3.890539

CCC[NH2+][C@H](Cc1ccccc1)[C@@H]1CN(CC)CCO1

15

0

6

2

0

2

0

C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C)n(C)c1=O

0.4694

0.77115

3.504363

C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C)n(C)c1=O

10

4

0

10

3

0

1

2

0

C[C@H]1CCCC[C@H]1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl

2.6694

0.839236

2.819425

C[C@H]1CCCC[C@H]1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl

19

3

0

6

3

0

3

0

COCCn1ccc2ccc(NC(=O)NCCc3ccccn3)cc21

3.0469

0.687705

2.201674

COCCn1ccc2ccc(NC(=O)NCCc3ccccn3)cc21

10

1

0

16

3

0

1

2

0

CS[C@@H]1CC[C@H](NC(=O)CCC(=O)c2ccc(C)s2)C1

3.41972

0.802167

3.286566

CS[C@@H]1CC[C@H](NC(=O)CCC(=O)c2ccc(C)s2)C1

14

2

0

5

2

0

2

0

Cc1nc(/C=N/Nc2ccc(Cl)nn2)c[nH]1

1.60752

0.632367

3.292742

Cc1nc(/C=N/Nc2ccc(Cl)nn2)c[nH]1

5

1

0

11

2

0

1

0

O=C(COc1ccc(Br)cc1)N[C@H]1CCS(=O)(=O)C1

1.1312

0.896945

2.471443

O=C(COc1ccc(Br)cc1)N[C@H]1CCS(=O)(=O)C1

11

3

0

6

2

0

1

0

CCc1nnc(NC(=O)c2ccccc2N)s1

1.935

0.817911

2.000432

CCc1nnc(NC(=O)c2ccccc2N)s1

6

1

0

11

2

0

1

0

O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(=O)N=C2[O-])o1

2.3816

0.529639

3.228896

O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(=O)N=C2[O-])o1

12

5

0

17

4

0

1

3

0

COc1ccc(-c2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1OC

3.4831

0.644036

1.963925

COc1ccc(-c2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1OC

10

3

0

17

3

0

1

2

0

COc1ccc(Cn2ccc3nc(N4CCN(c5ccccc5)CC4)ncc3c2=O)cc1

3.175

0.480579

2.214051

COc1ccc(Cn2ccc3nc(N4CCN(c5ccccc5)CC4)ncc3c2=O)cc1

12

1

0

23

5

0

5

0

Cc1nn(C)cc1/C=N/NC(=O)c1ccncc1

0.88742

0.652189

2.352777

Cc1nn(C)cc1/C=N/NC(=O)c1ccncc1

6

2

0

11

2

0

1

0

N#Cc1ccc(OC2CCC(NC(=O)c3ccc[nH]3)CC2)nc1

2.40138

0.907164

2.567055

N#Cc1ccc(OC2CCC(NC(=O)c3ccc[nH]3)CC2)nc1

12

1

11

3

0

1

2

0

CC(C)c1ccc2oc(-c3ccc(C[NH3+])cc3)nc2c1

3.3601

0.775811

2.571302

CC(C)c1ccc2oc(-c3ccc(C[NH3+])cc3)nc2c1

6

0

16

3

0

1

2

0

Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)n(-c2ccccc2F)n1

3.78874

0.552881

2.150126

Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)n(-c2ccccc2F)n1

9

2

0

17

3

0

1

2

0

CCC(=O)N1CCCC[C@@H]1C(=O)NCCc1ccc(F)cc1C

2.58392

0.904132

2.507496

CCC(=O)N1CCCC[C@@H]1C(=O)NCCc1ccc(F)cc1C

16

2

0

6

2

0

2

0

Cc1ccc(S(=O)(=O)N2C(N)=C(C#N)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)c2ccccc2)cc1

4.3819

0.52556

3.18918

Cc1ccc(S(=O)(=O)N2C(N)=C(C#N)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)c2ccccc2)cc1

13

4

1

18

4

0

1

3

0

C[NH+](C)[C@@H]1CC[C@H](NC(=O)[C@@H]2CCCc3[nH]ncc32)C1

0.0114

0.749577

4.774988

C[NH+](C)[C@@H]1CC[C@H](NC(=O)[C@@H]2CCCc3[nH]ncc32)C1

16

1

0

5

3

0

2

1

0

CCOCCS(=O)(=O)[N-]c1cc(Br)ccc1O

2.5262

0.814892

3.527959

CCOCCS(=O)(=O)[N-]c1cc(Br)ccc1O

9

2

0

6

1

0

1

0

NC1=NC(=O)[C@H](CC(=O)N2CC[C@H](c3ccccc3)C2)S1

1.3493

0.924262

3.077233

NC1=NC(=O)[C@H](CC(=O)N2CC[C@H](c3ccccc3)C2)S1

14

3

0

6

3

0

2

1

0

Cc1noc(-c2cccnc2N2CC[C@H](NC(=O)COc3ccc(F)cc3)C2)n1

2.35302

0.683034

2.797917

Cc1noc(-c2cccnc2N2CC[C@H](NC(=O)COc3ccc(F)cc3)C2)n1

14

1

0

17

4

0

2

0

Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)cn3)n2)nc1

2.92684

0.662866

2.496162

Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)cn3)n2)nc1

8

2

0

18

3

0

3

0

CN(CC1CCCC1)C(=O)C(=O)Nc1cccc(SC(F)F)c1

3.5884

0.640783

2.42981

CN(CC1CCCC1)C(=O)C(=O)Nc1cccc(SC(F)F)c1

16

2

0

6

2

0

1

0

COc1cccnc1N(C)C(=O)C[C@H](C)Cc1ccc(Cl)cc1

3.9753

0.775418

2.745274

COc1cccnc1N(C)C(=O)C[C@H](C)Cc1ccc(Cl)cc1

11

1

0

12

2

0

2

0

O=C(c1cc(=O)[nH]c2ccccc12)N1CCC([C@H](O)c2ccccc2)CC1

3.1139

0.742131

2.587136

O=C(c1cc(=O)[nH]c2ccccc12)N1CCC([C@H](O)c2ccccc2)CC1

11

2

0

17

4

0

4

0

CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1

4.4685

0.55204

1.835903

CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1

9

2

0

18

4

0

1

3

0

O=C1OC(c2ccccc2OC(F)F)=N/C1=C\c1cccc(F)c1

3.7716

0.613274

2.350773

O=C1OC(c2ccccc2OC(F)F)=N/C1=C\c1cccc(F)c1

11

3

0

12

3

0

1

2

0

COc1ccccc1CNC(=O)c1cc2sccc2n1Cc1cccc(F)c1

4.8288

0.486807

2.16476

COc1ccccc1CNC(=O)c1cc2sccc2n1Cc1cccc(F)c1

9

1

0

21

4

0

2

0

CCOC(=O)C1(NCc2nnc(-c3cc(C)oc3C)o2)CCCC1

2.91194

0.805823

2.805359

CCOC(=O)C1(NCc2nnc(-c3cc(C)oc3C)o2)CCCC1

15

1

0

10

3

0

3

0

N#Cc1cccc(NC(=O)N2CCC(NC(=O)CC3CCCC3)CC2)c1

3.25108

0.856115

2.181004

N#Cc1cccc(NC(=O)N2CCC(NC(=O)CC3CCCC3)CC2)c1

19

2

1

6

3

0

1

2

0

CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(SC)cc1

3.9893

0.504703

3.189952

CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(SC)cc1

12

2

0

17

4

0

1

3

0

Cc1cc(NC(=O)N[C@@H](Cc2ccccc2)c2ccccc2F)n(C)n1

3.97312

0.704492

2.609064

Cc1cc(NC(=O)N[C@@H](Cc2ccccc2)c2ccccc2F)n(C)n1

10

1

0

17

3

0

1

2

0

C[C@H](Sc1cccc[n+]1[O-])C(=O)NC[C@H]1COc2ccccc2O1

1.7568

0.510991

3.29393

C[C@H](Sc1cccc[n+]1[O-])C(=O)NC[C@H]1COc2ccccc2O1

13

1

0

12

3

0

3

0

O=C(NCCOc1ccc2c(c1)OCO2)c1cc(C2CC2)on1

2.0895

0.825156

2.337504

O=C(NCCOc1ccc2c(c1)OCO2)c1cc(C2CC2)on1

14

1

0

11

4

1

0

2

1

0

N#CCC[NH2+]C1(C(=O)[O-])CC1

-2.25402

0.492278

5.046668

N#CCC[NH2+]C1(C(=O)[O-])CC1

9

1

0

1

0

CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccccn1

2.564

0.851627

2.367622

CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccccn1

10

1

0

12

2

0

2

0

Cc1nc(C[C@@H](N)[C@]2([NH+](C)C)CCC[C@H](C)C2)cs1

1.41472

0.88599

4.71397

Cc1nc(C[C@@H](N)[C@]2([NH+](C)C)CCC[C@H](C)C2)cs1

15

0

5

2

0

1

0

CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)C1=O

1.1054

0.779956

3.810429

CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)C1=O

18

2

0

12

4

0

1

3

0

CC(C)Cn1cc[nH+]c1CN[C@@H](c1ccccc1)C(C)C

3.4451

0.812743

3.696522

CC(C)Cn1cc[nH+]c1CN[C@@H](c1ccccc1)C(C)C

11

0

11

2

0

1

0

Cc1c(C[NH+]2CCC[C@H]2c2ccc3c(c2)OCO3)cc(C#N)n1C

1.8539

0.943563

4.495668

Cc1c(C[NH+]2CCC[C@H]2c2ccc3c(c2)OCO3)cc(C#N)n1C

15

0

1

11

4

0

3

1

0

COc1ccc(F)cc1NC(=O)c1sccc1S(=O)(=O)N(C)C

2.3984

0.890767

2.118446

COc1ccc(F)cc1NC(=O)c1sccc1S(=O)(=O)N(C)C

10

3

0

11

2

0

1

0

COc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccc(C)c(C)c2)C1=O

3.53594

0.617709

2.313351

COc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccc(C)c(C)c2)C1=O

12

3

0

12

3

0

1

2

0

CC(C)(C)c1ccc(C(=O)N[C@H]2CCN3CCCc4cccc2c43)cc1

4.6115

0.8213

2.634122

CC(C)(C)c1ccc(C(=O)N[C@H]2CCN3CCCc4cccc2c43)cc1

16

1

0

12

4

0

4

0