UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(2-bromophenoxy)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-4-one 3-(2-bromophenoxy)-7-hydroxy-8-[…

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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) 3.22 5.11 -60.9 3 7 1 88 476.347 6 ↓
Hi High (pH 8-9.5) 3.22 3.26 -47.47 1 7 -1 89 474.331 6 ↓
Mid Mid (pH 6-8) 3.22 2.72 -16.42 2 7 0 86 475.339 6 ↓

Analogs

38194891
38194891

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Popular Name: methyl methyl

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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) 3.76 6.52 -57.3 3 9 1 114 523.484 9 ↓
Hi High (pH 8-9.5) 3.76 4.64 -40.99 1 9 -1 116 521.468 9 ↓
Mid Mid (pH 6-8) 3.76 4.18 -14.43 2 9 0 113 522.476 9 ↓

Analogs

38196118
38196118
41584976
41584976

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Popular Name: 3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one 3-(2-ethoxyphenoxy)-7-hydroxy-2-…

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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) 3.50 8.27 -48.93 2 7 1 77 425.505 6 ↓
Hi High (pH 8-9.5) 3.50 6.68 -47.28 0 7 -1 78 423.489 6 ↓
Mid Mid (pH 6-8) 3.50 5.92 -15.07 1 7 0 75 424.497 6 ↓

Analogs

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Popular Name: 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(3-methoxyphenoxy)-2-methyl-chromen-4-one 7-hydroxy-8-[[4-(2-hydroxyethyl)…

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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) 2.71 4.92 -61.07 3 8 1 97 441.504 7 ↓
Hi High (pH 8-9.5) 2.71 3.03 -49.47 1 8 -1 98 439.488 7 ↓
Mid Mid (pH 6-8) 2.71 5.37 -41.87 2 8 0 100 440.496 7 ↓

Analogs

41584979
41584979

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Popular Name: methyl methyl

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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) 3.48 8.54 -51.43 2 8 1 94 439.488 6 ↓
Mid Mid (pH 6-8) 3.48 6.17 -13.75 1 8 0 92 438.48 6 ↓
Mid Mid (pH 6-8) 3.48 8.44 -52.06 2 8 1 94 439.488 6 ↓

Analogs

38194891
38194891
38212293
38212293

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Popular Name: methyl methyl

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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) 4.39 8.66 -44.53 2 8 1 94 493.458 7 ↓
Hi High (pH 8-9.5) 4.39 7.06 -39.18 0 8 -1 95 491.442 7 ↓
Mid Mid (pH 6-8) 4.39 6.29 -10.53 1 8 0 92 492.45 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.35 6.67 -18.76 1 9 0 102 454.479 7 ↓
Hi High (pH 8-9.5) 3.35 7.26 -49.07 0 9 -1 105 453.471 7 ↓
Mid Mid (pH 6-8) 3.35 8.91 -62.8 2 9 1 103 455.487 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.57 7.19 -18.4 1 9 0 102 468.506 7 ↓
Hi High (pH 8-9.5) 3.57 7.97 -47.03 0 9 -1 105 467.498 7 ↓
Mid Mid (pH 6-8) 3.57 9.42 -62.9 2 9 1 103 469.514 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.57 6.17 -17.76 1 9 0 102 454.479 7 ↓
Hi High (pH 8-9.5) 3.57 6.75 -46.92 0 9 -1 105 453.471 7 ↓
Mid Mid (pH 6-8) 3.57 8.39 -63.04 2 9 1 103 455.487 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.79 6.71 -17.19 1 9 0 102 468.506 7 ↓
Hi High (pH 8-9.5) 3.79 7.49 -44.78 0 9 -1 105 467.498 7 ↓
Mid Mid (pH 6-8) 3.79 8.93 -62.68 2 9 1 103 469.514 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.70 7.13 -15.87 1 9 0 102 522.476 8 ↓
Hi High (pH 8-9.5) 4.70 7.89 -38.88 0 9 -1 105 521.468 8 ↓
Mid Mid (pH 6-8) 4.70 9.33 -60.02 2 9 1 103 523.484 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.59 6.16 -17.37 1 9 0 102 454.479 7 ↓
Hi High (pH 8-9.5) 3.59 6.74 -47.55 0 9 -1 105 453.471 7 ↓
Mid Mid (pH 6-8) 3.59 8.39 -61.78 2 9 1 103 455.487 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.82 6.69 -16.95 1 9 0 102 468.506 7 ↓
Hi High (pH 8-9.5) 3.82 7.46 -45.59 0 9 -1 105 467.498 7 ↓
Mid Mid (pH 6-8) 3.82 8.92 -61.55 2 9 1 103 469.514 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.73 7.11 -15.12 1 9 0 102 522.476 8 ↓
Hi High (pH 8-9.5) 4.73 7.88 -39.25 0 9 -1 105 521.468 8 ↓
Mid Mid (pH 6-8) 4.73 9.34 -58.33 2 9 1 103 523.484 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.73 7.32 -20.22 1 9 0 102 468.506 8 ↓
Hi High (pH 8-9.5) 3.73 8.08 -46.94 0 9 -1 105 467.498 8 ↓
Mid Mid (pH 6-8) 3.73 9.54 -61.54 2 9 1 103 469.514 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.95 8.09 -19.71 1 9 0 102 482.533 8 ↓
Hi High (pH 8-9.5) 3.95 8.87 -47.24 0 9 -1 105 481.525 8 ↓
Mid Mid (pH 6-8) 3.95 10.31 -60.52 2 9 1 103 483.541 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.59 8.98 -18.95 1 10 0 119 510.543 10 ↓
Mid Mid (pH 6-8) 4.59 11.21 -63.34 2 10 1 120 511.551 10 ↓

Analogs

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Popular Name: ethyl ethyl

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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 9.79 -18.61 1 10 0 119 524.57 10 ↓
Mid Mid (pH 6-8) 4.81 12.01 -61.02 2 10 1 120 525.578 10 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.71 7.54 -19.03 1 10 0 119 482.489 8 ↓
Mid Mid (pH 6-8) 3.71 9.77 -64.35 2 10 1 120 483.497 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.93 8.07 -18.3 1 10 0 119 496.516 8 ↓
Mid Mid (pH 6-8) 3.93 10.29 -63.63 2 10 1 120 497.524 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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 7.5 -16.43 1 8 0 92 503.349 6 ↓
Hi High (pH 8-9.5) 4.30 8.08 -45.46 0 8 -1 95 502.341 6 ↓
Mid Mid (pH 6-8) 4.30 9.73 -61.57 2 8 1 94 504.357 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.52 8.05 -15.95 1 8 0 92 517.376 6 ↓
Hi High (pH 8-9.5) 4.52 8.82 -43.38 0 8 -1 95 516.368 6 ↓
Mid Mid (pH 6-8) 4.52 10.27 -61.46 2 8 1 94 518.384 6 ↓

Parameters Provided:

ring.id = 71601
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 = 71601 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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