1715
  -OEChem-02092015213D

 62 65  0     0  0  0  0  0  0999 V2000
    4.4113   -0.5710   -3.0492 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    1.8414    1.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234   -1.5017    2.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    1.8615    0.6337 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    1.6294   -1.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    0.8408    0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099    2.0770    1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488    0.6510   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    2.0165    1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721    0.6372   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9194    0.9538    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838    1.8568    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    1.7288   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163   -0.3936    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    1.7394    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4508   -0.8974   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1247   -1.1165    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433    1.6336   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    1.3956   -2.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    0.2507   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -0.0681   -2.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040   -2.1469   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6778   -2.3660    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249   -0.7780   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6174   -2.8812   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -0.0148    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447   -2.0315   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030   -1.2676    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773   -2.2749    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302   -2.8042    2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -0.0291    1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846    2.1557    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172    2.9859    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704   -0.2946   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3315    1.1934    2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.2582    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398    0.5446   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379    1.6234   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5060    1.4164    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284    2.7972    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0491    1.0394    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    2.5618   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762    0.7746   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845   -0.3319   -2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1751   -0.7260    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    2.0683   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    2.3053    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    1.6988   -2.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    2.0519   -3.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -0.2132   -3.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -0.7346   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9589   -2.5472   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0483   -3.8540   -0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5140   -2.8366   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2600   -3.2700    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0178   -2.8131    3.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6341   -3.0212    2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02929

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C2SCCN(CC2=C1)C(=O)CCN1CCC(CC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3

> <INCHI_KEY>
KCWGETCFOVJEPI-UHFFFAOYSA-N

> <FORMULA>
C25H32N2O2S

> <MOLECULAR_WEIGHT>
424.599

> <EXACT_MASS>
424.218448968

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.996413812654806

> <JCHEM_AVERAGE_POLARIZABILITY>
49.34017115689059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-yl)propan-1-one

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.025141516

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.443806722203721

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
125.8432

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
1

$$$$