197033
  -OEChem-10051722333D

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   -1.3732    1.1181   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9592    2.5396   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    1.6314    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -0.7405    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3073   -1.1195   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    0.0847   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6049   -1.7479    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -2.4590   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    0.0907    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683    3.9409    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201   -3.0907    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935   -3.4385   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    0.0851    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -4.1618    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821    1.2742    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -1.1042    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    1.2378    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -0.0030   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254   -0.0795   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0055    1.6673    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0682    0.9786   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -0.7667   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11725

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC2=C(C1)C1=CC(C)=CC=C1N2CCC1=CC=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3

> <INCHI_KEY>
JNODQFNWMXFMEV-UHFFFAOYSA-N

> <FORMULA>
C21H25N3

> <MOLECULAR_WEIGHT>
319.452

> <EXACT_MASS>
319.204847817

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.59804615211325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-{2,8-dimethyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl}ethyl)-2-methylpyridine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.408522259333334

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.166283056454152

> <JCHEM_POLAR_SURFACE_AREA>
21.060000000000002

> <JCHEM_REFRACTIVITY>
100.72479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
latrepirdine

> <JCHEM_VEBER_RULE>
1

$$$$