5281522
  -OEChem-07252213183D

 39 40  0     1  0  0  0  0  0999 V2000
    2.2121    0.7761   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.5655   -0.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0343   -0.8614    0.4408 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3336   -0.7527   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    1.5472    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    1.3113    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    1.5235   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -2.0316    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    1.1264    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -1.9254   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    1.0713    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -1.4688   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -3.2116    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6992   -0.0697   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399    2.4001   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    0.5741   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -0.8484    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -1.2129    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -1.1277   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    2.5520    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    1.6157    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906    1.2158    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    2.3741    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    0.7817    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.1262   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    2.5847   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.4568   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979    1.8375    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    0.1671    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -1.3025   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -2.9205   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -1.6008    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -2.1272   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -3.3074    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -4.1123    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607   -0.0029   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    3.0286   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    2.9240    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375    2.2938   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16854

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C/CCC2=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1

> <INCHI_KEY>
NPNUFJAVOOONJE-FLFDDASRSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.951853610502244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.519309391666669

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.4524

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide

> <JCHEM_VEBER_RULE>
1

$$$$