21855
  -OEChem-10051721283D

 46 48  0     1  0  0  0  0  0999 V2000
    4.5455    1.1179    0.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    1.8147   -0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -0.3432   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -0.6770   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -2.0279    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709    0.8700   -1.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8358   -1.4378   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -2.4351    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243    0.0948   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    0.3695    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.5354   -2.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -1.5880   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795    1.6411   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -3.5948    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -2.7549    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -3.7503    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    2.0879    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    0.3746   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152    1.4120    1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    2.7885    1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400    2.5001    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280    3.0027    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -1.9494    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793   -2.7300   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    1.5653   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    1.0396   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809   -0.5156   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    0.9530    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -0.5660    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196   -0.0126   -3.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -0.0683   -2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    1.4537   -3.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -0.8434   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -4.3632    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367   -2.8939    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -4.6497    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    1.9253    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    0.8561   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -0.6611   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.3834   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122    1.9905    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    0.5012    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899    2.0270    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    3.1686    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598    2.6398   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126    3.5463    1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08801

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C1=C(CCN(C)C)CC2=CC=CC=C12)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3

> <INCHI_KEY>
MVMQESMQSYOVGV-UHFFFAOYSA-N

> <FORMULA>
C20H24N2

> <MOLECULAR_WEIGHT>
292.418

> <EXACT_MASS>
292.193948778

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0003195644217693

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99038147919448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(2-{3-[1-(pyridin-2-yl)ethyl]-1H-inden-2-yl}ethyl)amine

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.738704610333334

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.193469149769694

> <JCHEM_PKA_STRONGEST_BASIC>
9.704140921507342

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
93.5661

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$