119031
  -OEChem-10051719233D

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   -4.5163   -1.2921    0.7674 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3917   -2.0083    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -1.9411   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6493    2.4264    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8211   -2.9781    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.2347   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00786

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1

> <INCHI_KEY>
OCSMOTCMPXTDND-OUAUKWLOSA-N

> <FORMULA>
C15H29N3O5

> <MOLECULAR_WEIGHT>
331.4079

> <EXACT_MASS>
331.210721053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.023903155942899223

> <JCHEM_AVERAGE_POLARIZABILITY>
35.03847727143529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-N'-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N,2-dihydroxy-3-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.05891253833333343

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.671957963697658

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.611081960444062

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0115699280387733

> <JCHEM_POLAR_SURFACE_AREA>
127.76

> <JCHEM_REFRACTIVITY>
84.1971

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$