UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[(Z)-(1-cyclopropylpyrrolidin-3-ylidene)amino]oxymethyl]benzonitrile 4-[[(Z)-(1-cyclopropylpyrrolidin…

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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) 2.08 6.55 -6.87 0 4 0 49 255.321 4 ↓
Lo Low (pH 4.5-6) 2.08 9.02 -40.58 1 4 1 50 256.329 4 ↓

Analogs

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Popular Name: 2-[(E)-(1-isopropylpyrrolidin-3-ylidene)amino]oxyacetic 2-[(E)-(1-isopropylpyrrolidin-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) 0.29 3.54 -46.57 0 5 -1 65 199.23 4 ↓
Lo Low (pH 4.5-6) 0.29 5.98 -66.1 1 5 0 66 200.238 4 ↓

Analogs

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Popular Name: 2-[(E)-(1-methylpyrrolidin-3-ylidene)amino]oxyacetic 2-[(E)-(1-methylpyrrolidin-3-yli…

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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) -0.38 2.09 -46.99 0 5 -1 65 171.176 3 ↓
Lo Low (pH 4.5-6) -0.38 4.76 -70.84 1 5 0 66 172.184 3 ↓

Analogs

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Popular Name: 2-[(Z)-(1-cyclopropylpyrrolidin-3-ylidene)amino]oxyacetic 2-[(Z)-(1-cyclopropylpyrrolidin-…

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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) -0.02 3.71 -48.97 0 5 -1 65 197.214 4 ↓
Lo Low (pH 4.5-6) -0.02 6.2 -60.68 1 5 0 66 198.222 4 ↓

Analogs

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Popular Name: 2-[(Z)-(1-benzylpyrrolidin-3-ylidene)amino]oxyacetic 2-[(Z)-(1-benzylpyrrolidin-3-yli…

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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) 1.01 5.82 -51.84 0 5 -1 65 247.274 5 ↓
Lo Low (pH 4.5-6) 1.01 8.36 -70.2 1 5 0 66 248.282 5 ↓

Analogs

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Popular Name: 1-cyclopropyl-8-(difluoromethoxy)-7-[(3S,4Z)-3-[(E)-N'-ethoxycarbamimidoyl]-4-ethoxyimino-pyrrolidin 1-cyclopropyl-8-(difluoromethoxy…

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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) 0.72 10.29 -68.3 2 11 -1 144 524.476 10 ↓
Lo Low (pH 4.5-6) 0.72 8.28 -18.92 3 11 0 141 525.484 10 ↓

Analogs

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Popular Name: 1-cyclopropyl-8-(difluoromethoxy)-7-[(3R,4Z)-3-[(E)-N'-ethoxycarbamimidoyl]-4-ethoxyimino-pyrrolidin 1-cyclopropyl-8-(difluoromethoxy…

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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) 0.72 10.41 -66.29 2 11 -1 144 524.476 10 ↓
Lo Low (pH 4.5-6) 0.72 8.33 -16.7 3 11 0 141 525.484 10 ↓

Analogs

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Popular Name: fluoro-[(3S,4Z)-3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl]-methyl-oxo-BLAHcarbo fluoro-[(3S,4Z)-3-[(E)-N'-hydrox…

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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) -1.01 4.88 -65.17 3 11 -1 155 432.388 4 ↓
Mid Mid (pH 6-8) -1.01 2.86 -17.62 4 11 0 152 433.396 4 ↓
Lo Low (pH 4.5-6) -3.75 2.99 -30.4 4 11 0 158 433.396 3 ↓

Analogs

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Popular Name: fluoro-[(3R,4Z)-3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl]-methyl-oxo-BLAHcarbo fluoro-[(3R,4Z)-3-[(E)-N'-hydrox…

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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) -1.01 4.85 -65.49 3 11 -1 155 432.388 4 ↓
Mid Mid (pH 6-8) -1.01 2.82 -17.85 4 11 0 152 433.396 4 ↓
Lo Low (pH 4.5-6) -3.75 2.97 -30.48 4 11 0 158 433.396 3 ↓

Analogs

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Popular Name: 7-[(3Z,4S)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxo- 7-[(3Z,4S)-3-ethoxyimino-4-[(E)-…

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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) -0.10 9.1 -60.54 2 10 -1 135 450.422 7 ↓
Lo Low (pH 4.5-6) -0.10 7.09 -14.64 3 10 0 132 451.43 7 ↓

Analogs

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Popular Name: 7-[(3Z,4R)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxo- 7-[(3Z,4R)-3-ethoxyimino-4-[(E)-…

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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) -0.10 9.1 -60.56 2 10 -1 135 450.422 7 ↓
Lo Low (pH 4.5-6) -0.10 7.07 -14.66 3 10 0 132 451.43 7 ↓

Analogs

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Popular Name: 7-[(3S,4Z)-3-[(E)-N'-ethoxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxo 7-[(3S,4Z)-3-[(E)-N'-ethoxycarba…

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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) -0.10 9.11 -60.63 2 10 -1 135 450.422 7 ↓
Lo Low (pH 4.5-6) -0.10 7.1 -14.69 3 10 0 132 451.43 7 ↓

Analogs

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Popular Name: 7-[(3R,4Z)-3-[(E)-N'-ethoxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxo 7-[(3R,4Z)-3-[(E)-N'-ethoxycarba…

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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) -0.10 9.1 -60.59 2 10 -1 135 450.422 7 ↓
Lo Low (pH 4.5-6) -0.10 7.08 -14.77 3 10 0 132 451.43 7 ↓

Analogs

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Popular Name: 1-cyclopropyl-8-(difluoromethoxy)-7-[(3Z,4S)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin 1-cyclopropyl-8-(difluoromethoxy…

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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) 0.06 7.05 -66.13 3 11 -1 155 496.422 8 ↓
Lo Low (pH 4.5-6) 0.06 5.04 -16.76 4 11 0 152 497.43 8 ↓

Analogs

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Popular Name: 1-cyclopropyl-8-(difluoromethoxy)-7-[(3Z,4R)-3-ethoxyimino-4-[(E)-N'-hydroxycarbamimidoyl]pyrrolidin 1-cyclopropyl-8-(difluoromethoxy…

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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) 0.06 7.22 -68.01 3 11 -1 155 496.422 8 ↓
Lo Low (pH 4.5-6) 0.06 5.2 -18.06 4 11 0 152 497.43 8 ↓

Analogs

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Popular Name: 1-cyclopropyl-8-(difluoromethoxy)-7-[(3Z,4S)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin 1-cyclopropyl-8-(difluoromethoxy…

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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) 0.34 9.33 -65.93 2 11 -1 144 510.449 9 ↓
Lo Low (pH 4.5-6) 0.34 7.31 -16.63 3 11 0 141 511.457 9 ↓

Analogs

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Popular Name: 1-cyclopropyl-8-(difluoromethoxy)-7-[(3Z,4R)-3-ethoxyimino-4-[(E)-N'-methoxycarbamimidoyl]pyrrolidin 1-cyclopropyl-8-(difluoromethoxy…

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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) 0.34 9.5 -67.8 2 11 -1 144 510.449 9 ↓
Lo Low (pH 4.5-6) 0.34 7.47 -17.98 3 11 0 141 511.457 9 ↓

Analogs

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Popular Name: [(3S,4Z)-3-[(E)-N'-ethoxycarbamimidoyl]-4-ethoxyimino-pyrrolidin-1-yl]-fluoro-methyl-oxo-BLAHcarboxy [(3S,4Z)-3-[(E)-N'-ethoxycarbami…

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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) 0.02 9.21 -69.09 2 11 -1 144 474.469 7 ↓
Mid Mid (pH 6-8) 0.02 7.2 -22.37 3 11 0 141 475.477 7 ↓
Lo Low (pH 4.5-6) -2.73 7.37 -34.94 3 11 0 147 475.477 6 ↓

Analogs

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Popular Name: [(3R,4Z)-3-[(E)-N'-ethoxycarbamimidoyl]-4-ethoxyimino-pyrrolidin-1-yl]-fluoro-methyl-oxo-BLAHcarboxy [(3R,4Z)-3-[(E)-N'-ethoxycarbami…

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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) 0.02 9.4 -66.79 2 11 -1 144 474.469 7 ↓
Mid Mid (pH 6-8) 0.02 7.39 -19.69 3 11 0 141 475.477 7 ↓
Lo Low (pH 4.5-6) -2.73 7.51 -35.48 3 11 0 147 475.477 6 ↓

Analogs

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Popular Name: 1-cyclopropyl-6-fluoro-7-[(3S,4Z)-3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl]-4- 1-cyclopropyl-6-fluoro-7-[(3S,4Z…

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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) -0.54 6.27 -63.43 3 11 -1 158 417.377 5 ↓
Mid Mid (pH 6-8) -0.54 4.27 -15.56 4 11 0 156 418.385 5 ↓

Analogs

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Popular Name: 1-cyclopropyl-6-fluoro-7-[(3R,4Z)-3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl]-4- 1-cyclopropyl-6-fluoro-7-[(3R,4Z…

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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) -0.54 6.37 -62.14 3 11 -1 158 417.377 5 ↓
Mid Mid (pH 6-8) -0.54 4.36 -14.53 4 11 0 156 418.385 5 ↓

Analogs

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Popular Name: 7-[(3S,4Z)-3-[(E)-N'-ethoxycarbamimidoyl]-4-ethoxyimino-pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxo- 7-[(3S,4Z)-3-[(E)-N'-ethoxycarba…

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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) 0.28 10.06 -60.42 2 10 -1 135 464.449 8 ↓
Lo Low (pH 4.5-6) 0.28 8.05 -14.46 3 10 0 132 465.457 8 ↓

Analogs

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Popular Name: 7-[(3R,4Z)-3-[(E)-N'-ethoxycarbamimidoyl]-4-ethoxyimino-pyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxo- 7-[(3R,4Z)-3-[(E)-N'-ethoxycarba…

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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) 0.28 10.06 -60.4 2 10 -1 135 464.449 8 ↓
Lo Low (pH 4.5-6) 0.28 8.02 -14.52 3 10 0 132 465.457 8 ↓

Analogs

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Popular Name: 1-cyclopropyl-6,8-difluoro-7-[(3S,4Z)-3-[(E)-N'-methoxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl 1-cyclopropyl-6,8-difluoro-7-[(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) -0.49 8.6 -61.18 2 10 -1 135 448.406 6 ↓
Lo Low (pH 4.5-6) -0.49 6.57 -14.16 3 10 0 132 449.414 6 ↓

Analogs

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Popular Name: 1-cyclopropyl-6,8-difluoro-7-[(3R,4Z)-3-[(E)-N'-methoxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl 1-cyclopropyl-6,8-difluoro-7-[(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) -0.49 8.69 -60.85 2 10 -1 135 448.406 6 ↓
Lo Low (pH 4.5-6) -0.49 6.69 -13.81 3 10 0 132 449.414 6 ↓

Analogs

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Popular Name: 1-ethyl-6,8-difluoro-7-[(3S,4Z)-3-[(E)-N'-methoxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl]-4-ox 1-ethyl-6,8-difluoro-7-[(3S,4Z)-…

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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) -0.48 8.16 -60.81 2 10 -1 135 436.395 6 ↓
Lo Low (pH 4.5-6) -0.48 6.15 -14.84 3 10 0 132 437.403 6 ↓

Analogs

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Popular Name: 1-ethyl-6,8-difluoro-7-[(3R,4Z)-3-[(E)-N'-methoxycarbamimidoyl]-4-methoxyimino-pyrrolidin-1-yl]-4-ox 1-ethyl-6,8-difluoro-7-[(3R,4Z)-…

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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) -0.48 8.16 -60.78 2 10 -1 135 436.395 6 ↓
Lo Low (pH 4.5-6) -0.48 6.13 -14.91 3 10 0 132 437.403 6 ↓

Analogs

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Popular Name: (3S)-1-cyclopropyl-6-fluoro-7-[(8Z)-8-methoxyimino-2,6-diazaspiro[3.4]octan-6-yl]-4-oxo-2,3-dihydro- (3S)-1-cyclopropyl-6-fluoro-7-[(…

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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) 1.50 4.45 -118.86 2 9 -1 117 402.406 4 ↓
Hi High (pH 8-9.5) 1.50 4.72 -143.67 1 9 -2 116 401.398 4 ↓
Mid Mid (pH 6-8) 1.50 6.18 -167.64 3 9 0 122 403.414 4 ↓

Analogs

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Popular Name: 7-[(3S,4Z)-3-amino-4-methoxyimino-pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxyl 7-[(3S,4Z)-3-amino-4-methoxyimin…

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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) -1.38 6.89 -65.04 2 8 -1 113 373.364 4 ↓
Mid Mid (pH 6-8) -1.38 4.89 -14.83 3 8 0 110 374.372 4 ↓
Mid Mid (pH 6-8) -4.11 4.91 -32.67 3 8 0 116 374.372 3 ↓

Analogs

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Popular Name: 7-[(3R,4Z)-3-amino-4-methoxyimino-pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxyl 7-[(3R,4Z)-3-amino-4-methoxyimin…

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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) -1.38 7.25 -64.74 2 8 -1 113 373.364 4 ↓
Mid Mid (pH 6-8) -1.38 5.25 -14.67 3 8 0 110 374.372 4 ↓
Mid Mid (pH 6-8) -4.11 5.26 -33.16 3 8 0 116 374.372 3 ↓

Analogs

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Popular Name: 7-[(3E,4S)-3-allyloxyimino-4-amino-pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-car 7-[(3E,4S)-3-allyloxyimino-4-ami…

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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) -0.64 8.52 -59.05 2 8 -1 113 417.392 6 ↓
Lo Low (pH 4.5-6) -0.64 6.8 -59.8 4 8 1 112 419.408 6 ↓
Lo Low (pH 4.5-6) -0.64 8.82 -101.32 3 8 0 115 418.4 6 ↓

Analogs

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Popular Name: 7-[(3E,4R)-3-allyloxyimino-4-amino-pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-car 7-[(3E,4R)-3-allyloxyimino-4-ami…

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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) -0.64 8.53 -59.85 2 8 -1 113 417.392 6 ↓
Lo Low (pH 4.5-6) -0.64 6.83 -59.98 4 8 1 112 419.408 6 ↓
Lo Low (pH 4.5-6) -0.64 8.84 -101.24 3 8 0 115 418.4 6 ↓

Analogs

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Popular Name: 7-[(3S,4E)-3-amino-4-methoxyimino-pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carb 7-[(3S,4E)-3-amino-4-methoxyimin…

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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) -1.29 6.99 -59.08 2 8 -1 113 391.354 4 ↓
Lo Low (pH 4.5-6) -1.29 5.28 -59.3 4 8 1 112 393.37 4 ↓
Lo Low (pH 4.5-6) -1.29 7.29 -100.76 3 8 0 115 392.362 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(3R,4E)-3-amino-4-methoxyimino-pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carb 7-[(3R,4E)-3-amino-4-methoxyimin…

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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) -1.29 7 -59.85 2 8 -1 113 391.354 4 ↓
Lo Low (pH 4.5-6) -1.29 5.28 -59.33 4 8 1 112 393.37 4 ↓
Lo Low (pH 4.5-6) -1.29 7.3 -100.73 3 8 0 115 392.362 4 ↓

Analogs

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Popular Name: (E)-dihydroxy-hydroxyimino-methoxy-methyl-(4-pyridylmethyl)BLAHdione (E)-dihydroxy-hydroxyimino-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) 3.32 4.27 -16.46 3 9 0 133 485.496 3 ↓
Lo Low (pH 4.5-6) 3.32 4.73 -48.08 4 9 1 134 486.504 3 ↓

Analogs

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Popular Name: [(E)-(1-methylpyrrolidin-3-ylidene)amino]urea [(E)-(1-methylpyrrolidin-3-ylide…

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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) -0.55 -2.85 -6.92 3 5 0 71 156.189 1 ↓
Lo Low (pH 4.5-6) -0.55 -0.18 -47.18 4 5 1 72 157.197 1 ↓

Analogs

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Popular Name: [(E)-(1-isopropylpyrrolidin-3-ylidene)amino]urea [(E)-(1-isopropylpyrrolidin-3-yl…

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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) 0.12 -1.4 -6.56 3 5 0 71 184.243 2 ↓
Lo Low (pH 4.5-6) 0.12 1.04 -44.35 4 5 1 72 185.251 2 ↓

Analogs

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Popular Name: [(Z)-(1-benzylpyrrolidin-3-ylidene)amino]urea [(Z)-(1-benzylpyrrolidin-3-ylide…

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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) 0.84 0.89 -8.55 3 5 0 71 232.287 3 ↓
Lo Low (pH 4.5-6) 0.84 3.38 -49.74 4 5 1 72 233.295 3 ↓

Analogs

582047
582047

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Popular Name: oxacin oxacin

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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) -0.21 8.92 -104.07 2 9 0 116 401.398 4 ↓
Lo Low (pH 4.5-6) -3.80 7.55 -82.45 3 9 1 119 402.406 3 ↓

Parameters Provided:

ring.id = 179004
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 = 179004 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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