46943432
  -OEChem-12152013163D

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   -1.1624    3.3434   -1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6326   -2.9078    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    0.3657    1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5306   -4.2421   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3351   -0.9851    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16239

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=CC(OC)=CC=C2N2C(C)=NN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1

> <INCHI_KEY>
AAAQFGUYHFJNHI-SFHVURJKSA-N

> <FORMULA>
C22H22ClN5O2

> <MOLECULAR_WEIGHT>
423.9

> <EXACT_MASS>
423.1462027

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0022673912136302937

> <JCHEM_AVERAGE_POLARIZABILITY>
44.82688731151809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(7S)-9-(4-chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-7-yl]-N-ethylacetamide

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.5659748969999994

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.311353539735432

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.933685470062636

> <JCHEM_PKA_STRONGEST_BASIC>
4.357229514686613

> <JCHEM_POLAR_SURFACE_AREA>
81.39999999999999

> <JCHEM_REFRACTIVITY>
127.33900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$