Mrv1572004221603242D          

 27 31  0  0  1  0            999 V2000
    0.5343   -0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3231    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237    1.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    3.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    2.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    1.6971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1816   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    0.9603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3710    2.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -0.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    1.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 15  8  2  0  0  0  0
 16 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  2  0  0  0  0
 19 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22  3  1  1  0  0  0
 22 11  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 20  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 21  2  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 20 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12131

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12N3CCC[C@@]1(CC)C=C(N1C4=CC=CC=C4C(CC3)=C21)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1

> <INCHI_KEY>
DDNCQMVWWZOMLN-IRLDBZIGSA-N

> <FORMULA>
C22H26N2O2

> <MOLECULAR_WEIGHT>
350.462

> <EXACT_MASS>
350.199428085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31389008275419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.067020486333332

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.942886520068787

> <JCHEM_POLAR_SURFACE_AREA>
34.47

> <JCHEM_REFRACTIVITY>
104.23839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinpocetine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12131

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vinpocetine

> <SYNONYMS>
CERACTIN; ETHYL APOVINCAMIN-22-OATE; Vinpocetina; Vinpocetine

$$$$