443894
  -OEChem-10051720493D

 57 60  0     1  0  0  0  0  0999 V2000
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    3.8929   -2.2668   -1.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    1.7396   -1.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221   -1.0666   -1.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895    0.0898    0.2281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6206    0.5609    0.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335   -2.9198    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -2.2989    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -2.2770   -0.3687 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2828   -0.8554    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553   -0.8930   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130    0.2232    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802    0.9391   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496   -0.6924   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    1.5026    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256    0.8547   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    0.5781    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    1.6770    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    1.6457    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -0.0342   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    1.5473    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368    0.6582   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -0.1325   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240    2.6062    1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072   -0.2666   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403   -0.1215   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4789   -0.8978    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6914    0.8057   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8261   -0.7412    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -1.9014    1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0388    0.9623   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6062    0.1889    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -3.9746    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -2.9058    1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -2.3749   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -2.8849    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4056   -2.9481   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728   -0.5684    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.7596    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148   -1.5415   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    2.3758    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -1.6408   -2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    2.6753    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.6547   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    2.1621    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -0.8435   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    2.0716    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    3.3182    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    3.1915    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06212

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/t24-/m1/s1

> <INCHI_KEY>
GYHCTFXIZSNGJT-XMMPIXPASA-N

> <FORMULA>
C26H25ClN2O3

> <MOLECULAR_WEIGHT>
448.941

> <EXACT_MASS>
448.155370383

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.472891652531923e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
48.160749956801766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]-3-methylphenyl}-2-methylbenzamide

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
5.350183720333334

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.789744445863516

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.194289076426568

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1183476269127746

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
129.1552

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$