Mrv1909 09282118032D          

 27 28  0  0  0  0            999 V2000
    3.6977   -0.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -1.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -2.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1267   -1.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   -1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -1.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1267   -0.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001010

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO.C3H6O3/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;1-2(4)3(5)6/h5-7,12,14,18,21H,8-11H2,1-4H3;2,4H,1H3,(H,5,6)

> <INCHI_KEY>
QNLDTXPVZPRSAM-UHFFFAOYSA-N

> <FORMULA>
C22H33NO4

> <MOLECULAR_WEIGHT>
375.509

> <EXACT_MASS>
375.240958547

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <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; 2-hydroxypropanoic acid

> <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>
3

> <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>
DBSALT001010

> <NAME>
Pentazocine lactate

> <DRUG_DRUGBANK_ID>
DB00652

> <DRUG_NAME>
Pentazocine

> <CAS_NUMBER>
17146-95-1

> <UNII>
1P2XIB510O

$$$$