Mrv1652306031606172D          

 27 30  0  0  0  0            999 V2000
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -4.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -4.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616   -3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760   -4.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760   -5.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -3.3453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616   -4.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0905   -5.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  2  0  0  0  0
 20 10  1  0  0  0  0
 21  7  2  0  0  0  0
 21 11  1  0  0  0  0
 22  8  2  0  0  0  0
 22 20  1  0  0  0  0
 23  9  2  0  0  0  0
 23 21  1  0  0  0  0
 24 12  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 13  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12930

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCN1CCN(CCCN2C3=CC=CC=C3C=CC3=CC=CC=C23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2

> <INCHI_KEY>
YNZFUWZUGRBMHL-UHFFFAOYSA-N

> <FORMULA>
C23H29N3O

> <MOLECULAR_WEIGHT>
363.505

> <EXACT_MASS>
363.231062566

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.64704881605617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)piperazin-1-yl]ethan-1-ol

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.239064704666667

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593097818988571

> <JCHEM_PKA_STRONGEST_BASIC>
7.860889975854914

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
114.06459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)piperazin-1-yl]ethanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12930

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Opipramol

> <SYNONYMS>
Opipramol

> <SALTS>
Opipramol hydrochloride

$$$$