3038506
  -OEChem-10051720483D

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    0.6386   -1.1279    0.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5656    0.4879    0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    2.1870   -0.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -0.3836    2.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7359   -0.9687    3.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0150   -1.1863    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -1.7050    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7247    1.7113    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2404    2.8269   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    1.7915   -2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051    3.8746   -1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6271    1.2463    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4773   -1.4393   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05838

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NC(=O)C[C@H]1CCCN(C(=O)C2=C(Cl)C=C(C=C2)N2CCCC2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/t19-/m1/s1

> <INCHI_KEY>
INGXCNVWWKKWOO-LJQANCHMSA-N

> <FORMULA>
C26H32ClN3O2

> <MOLECULAR_WEIGHT>
454.004

> <EXACT_MASS>
453.21830499

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.6661726713695594e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
49.915760750393844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5R)-1-[2-chloro-4-(pyrrolidin-1-yl)benzoyl]-2,3,4,5-tetrahydro-1H-1-benzazepin-5-yl]-N-(propan-2-yl)acetamide

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.5775709560000015

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.209231808642905

> <JCHEM_PKA_STRONGEST_BASIC>
1.5649777250175683

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
130.69470000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$