Mrv1909 08212003522D          

 29 30  0  0  0  0            999 V2000
    1.3406    0.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    1.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770    0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9281    2.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -0.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317   -1.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -2.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -2.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -1.4285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -1.9866    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 13  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003006

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.OCCN1CCN(CCCN2C3=C(C=CC=C3)C=CC3=C2C=CC=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O.2ClH/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;2*1H

> <INCHI_KEY>
DLTOEESOSYKJBK-UHFFFAOYSA-N

> <FORMULA>
C23H31Cl2N3O

> <MOLECULAR_WEIGHT>
436.42

> <EXACT_MASS>
435.184418

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8789336581221563

> <JCHEM_AVERAGE_POLARIZABILITY>
42.71704109838752

> <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(11),3(8),4,6,9,12,14-heptaen-2-yl}propyl)piperazin-1-yl]ethan-1-ol dihydrochloride

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.239064704666667

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
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>
114.06459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003006

> <NAME>
Opipramol hydrochloride

> <DRUG_DRUGBANK_ID>
DB12930

> <DRUG_NAME>
Opipramol

> <CAS_NUMBER>
909-39-7

> <UNII>
B49OBI656M

$$$$