Mrv0541 05031423452D          

 35 40  0  0  1  0            999 V2000
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 16  5  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 22  9  2  0  0  0  0
 22 10  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  2  0  0  0  0
 24 11  2  0  0  0  0
 24 12  1  0  0  0  0
 25  6  2  0  0  0  0
 25  7  1  0  0  0  0
 26  8  1  0  0  0  0
 26 21  1  0  0  0  0
 27 13  2  0  0  0  0
 27 20  1  0  0  0  0
 28 14  2  0  0  0  0
 28 23  1  0  0  0  0
 29 22  1  1  0  0  0
 29 28  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  1  0  0  0  0
 30 26  1  0  0  0  0
 31 19  1  0  0  0  0
 31 21  1  0  0  0  0
 31 24  1  0  0  0  0
 32 17  1  0  0  0  0
 32 25  1  0  0  0  0
 32 29  1  0  0  0  0
 33 27  1  0  0  0  0
 26 34  1  6  0  0  0
 29 35  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03802

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCCN1CCN(C2)C1=CC=C(C=C1)[C@@]1([H])N(CCC2=CC(O)=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29+/m0/s1

> <INCHI_KEY>
ZGHFWBDHZZKWSI-LITSAYRRSA-N

> <FORMULA>
C29H33N3O

> <MOLECULAR_WEIGHT>
439.5918

> <EXACT_MASS>
439.262362693

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9596499483601894

> <JCHEM_AVERAGE_POLARIZABILITY>
52.11313555964239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-{4-[(9aS)-octahydro-1H-pyrido[1,2-a]pyrazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
5.979662240499051

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.581988225257733

> <JCHEM_PKA_STRONGEST_BASIC>
8.408775880952799

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
136.96339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03802

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00446

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol

$$$$