10062713
  -OEChem-10051721053D

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    1.5909   -1.1833    0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5331   -2.9069    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033   -0.4269    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5714    0.2560    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -0.9137   -0.4414 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5596    2.7206    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593   -1.1663   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6079   -2.2158   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953    4.0309    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07592

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCCC)(NC(=O)O[C@]([H])(CC1=CC=CC=C1)C(C)C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1

> <INCHI_KEY>
ZLZXUNHJWVLGTE-DLBZAZTESA-N

> <FORMULA>
C18H27NO3

> <MOLECULAR_WEIGHT>
305.4119

> <EXACT_MASS>
305.199093735

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.393940581402768e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
34.787240857106035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-methyl-1-phenylbutan-2-yl N-[(2S)-1-oxohexan-2-yl]carbamate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.429674465333333

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.034038446202487

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.076512724299898

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3483871022888465

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
87.14730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$