Mrv0541 02231218142D          

 32 35  0  0  1  0            999 V2000
    8.1546   -2.3680    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9366   -0.1336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    1.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494   -0.0205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0638    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4032   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4763   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6318   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1441    0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1686   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8646   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326   -1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   -2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456   -1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776   -1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  1  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 12 22  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 24  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05838

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB05838

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OPC-51803

$$$$