Mrv1902 04091917372D          

 23 25  0  0  0  0            999 V2000
   -1.6089    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -0.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3102    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517    0.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   -1.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -0.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12  9  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002871

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)C(O)=O.CC1=CC=C2N3CCNC4CCCC(=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2.C3H6O3/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13;1-2(4)3(5)6/h5-6,9,13,16H,2-4,7-8H2,1H3;2,4H,1H3,(H,5,6)

> <INCHI_KEY>
PXRNCRKTECAYRB-UHFFFAOYSA-N

> <FORMULA>
C18H24N2O3

> <MOLECULAR_WEIGHT>
316.401

> <EXACT_MASS>
316.178692641

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
27.265314363900888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-methyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene; 2-hydroxypropanoic acid

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
3.104723180333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.696133198672701

> <JCHEM_POLAR_SURFACE_AREA>
16.96

> <JCHEM_REFRACTIVITY>
70.4207

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
befunolol hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002871

> <NAME>
Pirlindole lactate

> <DRUG_DRUGBANK_ID>
DB09244

> <DRUG_NAME>
Pirlindole

> <CAS_NUMBER>
292039-20-4

> <UNII>
PRE19MC9Y9

$$$$