5287438
  -OEChem-10051719423D

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   -0.3212   -1.2282   -0.6263 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3192   -3.6436   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6933   -3.8748   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445   -4.3333    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -0.6659   -2.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3101    0.4282    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -4.7958    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3401   -5.4853    1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8926    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199    1.8283   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711    2.2536    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5648    1.5804    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717    3.2620   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107    2.0951    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8590    1.9157    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    3.5972   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0596    2.9240   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3746   -2.6605   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01810

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(NC(=O)[C@@]([H])(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)\C=C\C(=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1

> <INCHI_KEY>
NOXVWFAAXREWMI-GURWAVDKSA-N

> <FORMULA>
C23H24N2O5

> <MOLECULAR_WEIGHT>
408.4471

> <EXACT_MASS>
408.168521888

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.816451110413708e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
42.64771798211567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1R)-1-{[(2S,3E)-5,6-dioxohex-3-en-2-yl]carbamoyl}-2-phenylethyl]carbamate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
3.650218784

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.999346707691664

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.429877766585138

> <JCHEM_PKA_STRONGEST_BASIC>
-4.016880917373528

> <JCHEM_POLAR_SURFACE_AREA>
101.57

> <JCHEM_REFRACTIVITY>
112.81970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$