9801640
  -OEChem-10051722453D

 53 56  0     1  0  0  0  0  0999 V2000
    3.1861   -3.2001    0.1820 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4719   -1.2206   -0.7902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    1.5580   -1.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -0.4958    0.6558 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.5292   -0.6898   -0.6982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1974    1.3302   -0.6908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -0.3896    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -0.3895    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -0.6131   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    0.5242   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -0.6706    1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.5143    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3464    0.0950    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261    0.6421   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -0.7639   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7999    0.2126   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1243    0.5877   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6663   -0.7887    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813   -1.8590   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    0.8651   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110   -0.0045   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0211   -0.6338    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021   -2.0747   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5217    1.4460   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742    2.1098    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4651    0.5021   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366    0.3653    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900    2.4707    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733    1.5991    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500    0.5854    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -1.1563    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566    0.6047    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -1.1241    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    0.1374   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -1.5985   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    1.5161   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    0.2604   -1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5328   -0.4132    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176   -1.7460    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -1.2147    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.4852    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7209    1.2051   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.0025   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -1.7157   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3314   -1.6837    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7297   -1.3975    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -3.0267   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8165    2.3495   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    2.8148    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5165    0.6436   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5876   -0.3098    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918    3.4349    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8226    1.8808    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
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 16 18  2  0  0  0  0
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 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12361

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=COC2=CC=CC=C2C(=O)N1CCCCN1CCC(=CC1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2

> <INCHI_KEY>
URMTUEWUIGOJBW-UHFFFAOYSA-N

> <FORMULA>
C23H24ClN3O2

> <MOLECULAR_WEIGHT>
409.91

> <EXACT_MASS>
409.1557047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.08280745168728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-4-(4-{1',2',3',6'-tetrahydro-[2,4'-bipyridine]-1'-yl}butyl)-4,5-dihydro-1,4-benzoxazepin-5-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.7519134153333336

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.480133291010649

> <JCHEM_POLAR_SURFACE_AREA>
45.67

> <JCHEM_REFRACTIVITY>
126.13359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piclozotan

> <JCHEM_VEBER_RULE>
0

$$$$