UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[1-[(6S,6aR)-7-keto-9,9-dimethyl-6-[4-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydrobenzo[b][1,4]be 2-[1-[(6S,6aR)-7-keto-9,9-dimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.06 4.8 -8.42 1 5 0 66 556.584 3 ↓

Analogs

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Popular Name: (6S,6aS)-5-(4-bromobenzoyl)-6-(4-methoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]benzod (6S,6aS)-5-(4-bromobenzoyl)-6-(4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.65 0.78 -14.57 1 5 0 58 531.45 3 ↓

Analogs

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Popular Name: (6R,6aS)-5-(4-bromobenzoyl)-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,5 (6R,6aS)-5-(4-bromobenzoyl)-6-[4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.45 16.26 -10.33 1 5 0 53 572.547 5 ↓

Analogs

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Popular Name: (6S,6aS)-5-(4-bromobenzoyl)-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,5 (6S,6aS)-5-(4-bromobenzoyl)-6-[4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.45 15.28 -14.12 1 5 0 53 572.547 5 ↓

Analogs

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Popular Name: (6S,6aR)-5-(4-bromobenzoyl)-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]be (6S,6aR)-5-(4-bromobenzoyl)-6-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.24 13.16 -13.73 1 6 0 68 561.476 4 ↓

Analogs

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Popular Name: (6R,6aS)-5-(4-bromobenzoyl)-6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]be (6R,6aS)-5-(4-bromobenzoyl)-6-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.24 13.15 -13.11 1 6 0 68 561.476 4 ↓

Analogs

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Popular Name: (6S,6aS)-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[c][1,5]benzodi (6S,6aS)-6-(3,5-dichloro-2-metho…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.77 -0.72 -4.49 2 4 0 50 417.336 2 ↓

Analogs

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Popular Name: (6R,6aS)-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[c][1,5]benzodi (6R,6aS)-6-(3,5-dichloro-2-metho…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.77 0.19 -4.94 2 4 0 50 417.336 2 ↓

Analogs

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Popular Name: (6S,6aR)-5-benzoyl-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]b (6S,6aR)-5-benzoyl-6-(3,5-dichlo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.05 13.75 -11.58 1 5 0 59 521.444 3 ↓

Analogs

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Popular Name: (6R,6aR)-5-benzoyl-6-(3,5-dichloro-2-methoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]b (6R,6aR)-5-benzoyl-6-(3,5-dichlo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.05 12.87 -15.01 1 5 0 59 521.444 3 ↓

Analogs

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Popular Name: (6S,6aR)-6-(4-benzoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[c][1,5]benzodiazepin-7-one (6S,6aR)-6-(4-benzoxyphenyl)-9,9…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.16 -0.03 -6.77 2 4 0 50 424.544 4 ↓

Analogs

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Popular Name: (6R,6aS)-6-(4-benzoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[c][1,5]benzodiazepin-7-one (6R,6aS)-6-(4-benzoxyphenyl)-9,9…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.16 0 -6.74 2 4 0 50 424.544 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aR)-6-(4-benzoxy-3-methoxy-phenyl)-5-benzoyl-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[c][1,5]benz (6R,6aR)-6-(4-benzoxy-3-methoxy-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.03 15.39 -19.03 1 6 0 68 558.678 6 ↓

Analogs

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Popular Name: (6S,6aS)-5-acetyl-6-(3-butoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydrobenzo[b][1,5]benzodiazepin-7-o (6S,6aS)-5-acetyl-6-(3-butoxyphe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.58 11.71 -12.25 1 5 0 59 432.564 5 ↓

Analogs

6783480
6783480
6783483
6783483

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-6-(3-methoxy-4-propoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiaze (6R,6aS)-6-(3-methoxy-4-propoxy-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.03 0.25 -7.97 2 5 0 59 406.526 5 ↓

Analogs

6783480
6783480
6783483
6783483

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR)-6-(3-methoxy-4-propoxy-phenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiaze (6S,6aR)-6-(3-methoxy-4-propoxy-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.03 0.23 -7.95 2 5 0 59 406.526 5 ↓

Analogs

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Popular Name: (6R,6aS)-5-acetyl-9,9-dimethyl-6-(3-propoxyphenyl)-6,6a,8,11-tetrahydrobenzo[b][1,5]benzodiazepin-7- (6R,6aS)-5-acetyl-9,9-dimethyl-6…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.02 1.81 -12.14 1 5 0 58 418.537 4 ↓

Analogs

6783232
6783232
6783491
6783491
6783498
6783498

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS)-6-(3-butoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiazepin-7-one (6R,6aS)-6-(3-butoxyphenyl)-9,9-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.98 0.05 -6.4 2 4 0 50 390.527 5 ↓

Analogs

6783232
6783232
6783491
6783491
6783498
6783498

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR)-6-(3-butoxyphenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiazepin-7-one (6S,6aR)-6-(3-butoxyphenyl)-9,9-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.98 0.02 -6.36 2 4 0 50 390.527 5 ↓

Analogs

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Popular Name: (6S,6aS)-6-(3-methoxy-4-propoxy-phenyl)-9,9-dimethyl-5-propionyl-6,6a,8,11-tetrahydrobenzo[b][1,5]be (6S,6aS)-6-(3-methoxy-4-propoxy-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.81 11.42 -15.58 1 6 0 68 462.59 6 ↓

Analogs

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Popular Name: (6R,6aR)-6-(3-butoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,6a,8,11-tetrahydrobenzo[b][1,5] (6R,6aR)-6-(3-butoxyphenyl)-9,9-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.47 11.71 -13.05 1 5 0 59 486.534 6 ↓

Analogs

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Popular Name: (6R,6aS)-6-[4-(diethylamino)phenyl]-3,9,9-trimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiazep (6R,6aS)-6-[4-(diethylamino)phen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.79 0.65 -5.87 2 4 0 44 403.57 4 ↓

Analogs

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Popular Name: (6S,6aR)-6-[4-(diethylamino)phenyl]-3,9,9-trimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benzodiazep (6S,6aR)-6-[4-(diethylamino)phen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.79 0.62 -5.2 2 4 0 44 403.57 4 ↓

Analogs

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Popular Name: (6S,6aR,9S)-9-(2-benzoxyphenyl)-5-benzoyl-6-phenyl-6a,8,9,11-tetrahydro-6H-benzo[c][1,5]benzodiazepi (6S,6aR,9S)-9-(2-benzoxyphenyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.82 19.11 -13.53 1 5 0 59 576.696 6 ↓

Analogs

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Popular Name: (6R,6aS,9R)-9-(2-benzoxyphenyl)-5-benzoyl-6-phenyl-6a,8,9,11-tetrahydro-6H-benzo[c][1,5]benzodiazepi (6R,6aS,9R)-9-(2-benzoxyphenyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.82 19.13 -13.56 1 5 0 59 576.696 6 ↓

Analogs

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Popular Name: (6R,6aS,9S)-9-(2-benzoxyphenyl)-5-benzoyl-6-phenyl-6a,8,9,11-tetrahydro-6H-benzo[c][1,5]benzodiazepi (6R,6aS,9S)-9-(2-benzoxyphenyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.82 18.7 -13.18 1 5 0 59 576.696 6 ↓

Analogs

8970860
8970860
8970862
8970862

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aS)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,5]benz (6S,6aS)-3-benzoyl-6-[4-(diethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.79 13.64 -12.6 2 5 0 61 493.651 6 ↓

Analogs

9008201
9008201
9008202
9008202

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aS,9S)-5-benzoyl-9-(3-chlorophenyl)-6-(p-tolyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,5]benzodiaze (6S,6aS,9S)-5-benzoyl-9-(3-chlor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.80 14.25 -21.33 1 4 0 49 519.044 3 ↓

Analogs

9008201
9008201
9008202
9008202

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aR,9R)-5-benzoyl-9-(3-chlorophenyl)-6-(p-tolyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,5]benzodiaze (6R,6aR,9R)-5-benzoyl-9-(3-chlor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.80 14.11 -21.54 1 4 0 49 519.044 3 ↓

Analogs

9008201
9008201
9008202
9008202

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aS,9R)-5-benzoyl-9-(3-chlorophenyl)-6-(p-tolyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,5]benzodiaze (6S,6aS,9R)-5-benzoyl-9-(3-chlor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.80 16.17 -15.94 1 4 0 49 519.044 3 ↓

Analogs

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Popular Name: (6R,6aS,9S)-9-(3-chlorophenyl)-6-(p-tolyl)-5-(2,2,2-trifluoroacetyl)-6a,8,9,11-tetrahydro-6H-benzo[b (6R,6aS,9S)-9-(3-chlorophenyl)-6…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.01 14.64 -10.26 1 4 0 49 510.943 3 ↓

Analogs

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Popular Name: (6R,6aR,9R)-9-(3-chlorophenyl)-6-(p-tolyl)-5-(2,2,2-trifluoroacetyl)-6a,8,9,11-tetrahydro-6H-benzo[b (6R,6aR,9R)-9-(3-chlorophenyl)-6…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.01 13.38 -9.57 1 4 0 49 510.943 3 ↓

Analogs

2782765
2782765
2782766
2782766
2783741
2783741

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Popular Name: (6R,6aS,9R)-9-(4-tert-butylphenyl)-5-caproyl-6-(3,4-dimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b (6R,6aS,9R)-9-(4-tert-butylpheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.11 17.9 -13.21 1 6 0 68 580.769 9 ↓

Analogs

2782766
2782766
2783741
2783741
2782764
2782764

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aR,9S)-9-(4-tert-butylphenyl)-5-caproyl-6-(3,4-dimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b (6S,6aR,9S)-9-(4-tert-butylpheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.11 17.91 -13.18 1 6 0 68 580.769 9 ↓

Analogs

2783741
2783741
2782764
2782764
2782765
2782765

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aR,9S)-9-(4-tert-butylphenyl)-5-caproyl-6-(3,4-dimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b (6R,6aR,9S)-9-(4-tert-butylpheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.11 16.69 -17.43 1 6 0 68 580.769 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aS,9R)-N-(3,4-dichlorophenyl)-6-(2-fluorophenyl)-7-keto-9-phenyl-6a,8,9,11-tetrahydro-6H-benzo[ (6S,6aS,9R)-N-(3,4-dichloropheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.41 0.76 -15.79 2 5 0 61 572.467 3 ↓

Analogs

2783738
2783738
2768534
2768534
2768537
2768537
2768536
2768536

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aR,9R)-5-acetyl-9-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benz (6R,6aR,9R)-5-acetyl-9-(3,4-dime…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.30 9.75 -18.42 1 9 0 96 558.631 7 ↓

Analogs

2783736
2783736
2768534
2768534
2768537
2768537

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS,9S)-5-acetyl-9-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benz (6R,6aS,9S)-5-acetyl-9-(3,4-dime…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.30 11.15 -21.61 1 9 0 96 558.631 7 ↓

Analogs

2782764
2782764
2782765
2782765
2782766
2782766

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS,9R)-9-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-6-(3,4-dimethoxyphenyl)-6a,8,9,11-tetrah (6R,6aS,9R)-9-(4-tert-butylpheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.20 16.13 -15.94 1 6 0 68 550.699 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aR,9R)-6-(3-bromophenyl)-5-caproyl-9-(p-tolyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazep (6R,6aR,9R)-6-(3-bromophenyl)-5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.99 16.42 -12.57 1 4 0 49 557.532 6 ↓

Analogs

2784524
2784524

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS,9R)-5-caproyl-6-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1, (6R,6aS,9R)-5-caproyl-6-(4-chlor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.08 16.1 -12.73 1 6 0 68 559.106 8 ↓

Analogs

2784522
2784522

Draw Identity 99% 90% 80% 70%

Popular Name: (6R,6aS,9S)-5-caproyl-6-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1, (6R,6aS,9S)-5-caproyl-6-(4-chlor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.08 16.07 -13.78 1 6 0 68 559.106 8 ↓

Analogs

2277382
2277382
2277380
2277380
2277379
2277379

Draw Identity 99% 90% 80% 70%

Popular Name: (6S,6aS,9R)-5-benzoyl-9-(4-chlorophenyl)-6-(p-tolyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,5]benzodiaze (6S,6aS,9R)-5-benzoyl-9-(4-chlor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.82 15.69 -19.26 1 4 0 49 519.044 3 ↓

Parameters Provided:

ring.id = 230561
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 230561 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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