Mrv1909 09282118022D          

 22 23  0  0  0  0            999 V2000
    3.4621   -0.9138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    0.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988   -2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146   -1.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -1.2380    0.0000 O   0  0  0  0  0  0  0  0  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
  6  7  1  0  0  0  0
 11  7  1  0  0  0  0
  7  2  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001009

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO.ClH/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;/h5-7,12,14,18,21H,8-11H2,1-4H3;1H

> <INCHI_KEY>
OQGYMIIFOSJQSF-UHFFFAOYSA-N

> <FORMULA>
C19H28ClNO

> <MOLECULAR_WEIGHT>
321.89

> <EXACT_MASS>
321.1859422

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9967789265220466

> <JCHEM_AVERAGE_POLARIZABILITY>
33.80827138158116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol hydrochloride

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.8936200460770922

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.42161974255917

> <JCHEM_PKA_STRONGEST_BASIC>
9.570601535132962

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
89.7993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,13-dimethyl-10-(3-methylbut-2-en-1-yl)-10-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001009

> <NAME>
Pentazocine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00652

> <DRUG_NAME>
Pentazocine

> <CAS_NUMBER>
64024-15-3

> <UNII>
A36BXO4PPX

$$$$