15991559
  -OEChem-10051720583D

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    3.2548   -3.3765    1.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    2.4765   -0.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6050   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.5250    0.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -1.7586   -1.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0345   -0.2324    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -1.3806    1.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9412    2.1688    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    2.3310    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.4008   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   -1.6196    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4779   -2.4966    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839    1.3892    1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1045    2.0874   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3526    0.2979   -1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8001   -0.1843    1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1664   -0.2421   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0062   -0.6757    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6642    3.3675    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508    0.4371    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    1.3245    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    1.8692    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    1.0517   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5552    2.5500   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    1.0610   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -4.1137    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07199

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SWYJAQWTBADJTB-RHGYRFJNSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(C[C@](CC(C)C)(N(C(=O)C2=CC=C(C=C2)C(C)(C)C)[C@@]1([H])C1=NC=CS1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1

> <INCHI_KEY>
SWYJAQWTBADJTB-RHGYRFJNSA-N

> <FORMULA>
C24H30N2O5S

> <MOLECULAR_WEIGHT>
458.57

> <EXACT_MASS>
458.18754277

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9977738937774896

> <JCHEM_AVERAGE_POLARIZABILITY>
48.66876551206592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
4.483213356469119

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.395976018532598

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.612189188304605

> <JCHEM_PKA_STRONGEST_BASIC>
2.0687718992427033

> <JCHEM_POLAR_SURFACE_AREA>
107.79999999999998

> <JCHEM_REFRACTIVITY>
120.33269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$