Mrv1909 02092020212D          

 30 33  0  0  0  0            999 V2000
   -2.7392    1.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    1.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   -1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    0.3685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    2.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    1.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3983    1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    1.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -2.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8333   -2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
  4  5  1  0  0  0  0
 15 16  1  0  0  0  0
  5 10  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  1  0  0  0  0
 15 18  1  0  0  0  0
  7  8  1  0  0  0  0
 17 19  1  0  0  0  0
 18  1  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
  1 20  1  0  0  0  0
  9 10  1  0  0  0  0
  2 21  2  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  1  0  0  0  0
 24 23  2  0  0  0  0
 16 11  2  0  0  0  0
 23 25  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  2  0  0  0  0
 11 12  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 12 13  2  0  0  0  0
 13 29  1  0  0  0  0
  3  4  1  0  0  0  0
 29 30  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02929

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02929

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01958

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
K201 free base

$$$$