6729
  -OEChem-10051719133D

 64 67  0     1  0  0  0  0  0999 V2000
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   -3.3130   -4.4619   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0529    2.0432   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1857    1.2630   -2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7206   -2.3036    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -1.5990   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00354

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3

> <INCHI_KEY>
MOYGZHXDRJNJEP-UHFFFAOYSA-N

> <FORMULA>
C28H33ClN2

> <MOLECULAR_WEIGHT>
433.028

> <EXACT_MASS>
432.233226773

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7486448932169544

> <JCHEM_AVERAGE_POLARIZABILITY>
50.93646575455368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
7.419576413666666

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.598589521248113

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
133.01690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$