2267
  -OEChem-10051719273D

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    1.8313   -1.7936    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0468   -0.9640    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    0.9708   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3140   -1.5578    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667    1.2209   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4543   -0.7580   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305    0.6285   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    3.0342    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    2.9098   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00972

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3

> <INCHI_KEY>
MBUVEWMHONZEQD-UHFFFAOYSA-N

> <FORMULA>
C22H24ClN3O

> <MOLECULAR_WEIGHT>
381.898

> <EXACT_MASS>
381.160790112

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.986884293709367

> <JCHEM_AVERAGE_POLARIZABILITY>
41.53929134532195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.041263461333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.8764745367095

> <JCHEM_POLAR_SURFACE_AREA>
35.910000000000004

> <JCHEM_REFRACTIVITY>
110.51540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$