4184
  -OEChem-10051720493D

 40 43  0     1  0  0  0  0  0999 V2000
    0.4556    1.2067   -0.1194 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.3078    1.1031   -0.0583 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.1406   -0.0413   -0.5301 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5114   -0.1084    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    2.4337   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318   -1.3819   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    2.2885    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    1.3301   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -1.6453    0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545   -0.5471    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227    0.5079    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    0.9976    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -2.4435   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.2872   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -2.9398    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    0.6389    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -3.7227   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -3.9719   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    2.4160   -0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    1.5922   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    0.0595   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2574    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -0.9790   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    3.2973    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    2.6415   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    3.1907    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.2319    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -0.9442    2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -0.1109    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693    0.1360    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    0.8916    1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    1.8835    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -2.2772   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    2.9442   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -3.1489    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259   -0.0048    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -4.5222   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -4.9656    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    3.1604   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304    1.6900   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  2  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06148

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3

> <INCHI_KEY>
UEQUQVLFIPOEMF-UHFFFAOYSA-N

> <FORMULA>
C18H20N2

> <MOLECULAR_WEIGHT>
264.3648

> <EXACT_MASS>
264.16264865

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.45394705906988275

> <JCHEM_AVERAGE_POLARIZABILITY>
30.78738877624271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaene

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.8311976519999993

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.919772635335798

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
84.49870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$