443955
  -OEChem-10051722413D

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   -0.4628   -0.2383    0.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    1.6700   -0.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0067    0.2340    0.4800 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9162    1.7630   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -0.6810    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678   -0.2917   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468    1.1500   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    2.6784    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -1.7891    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -2.0387    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    2.0475    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -2.7385    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    1.1329    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3897    2.6213    2.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    1.7168    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -3.7827   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3955   -3.9206   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -2.8021   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034    2.4958   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656    2.6652   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6127   -0.9018   -2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3195    1.1703   -3.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850    1.7473   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4755   -1.7643    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271   -2.2173    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    3.1101    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3390   -3.0924   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12131

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DDNCQMVWWZOMLN-IRLDBZIGSA-N/SDF?record_type=3d

> <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

$$$$