124087
  -OEChem-10051719263D

 41 44  0     0  0  0  0  0  0999 V2000
    5.6939    0.3386   -0.2228 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -3.8596    0.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011    0.9965   -1.4412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -1.4311   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -0.2024   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -1.6766   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -2.6829   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -2.6150    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -3.5773    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -0.0380   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.9171   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    1.9353    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.9288    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    1.6779    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    1.8208    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -0.8540   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    1.0285    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    2.8581    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.7430   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    0.1988   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956    2.9635   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    2.0159   -1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837   -0.8099   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -2.1375   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -3.2264   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -2.5580    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185   -2.1094    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401   -2.8698    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -4.5287    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -3.1152    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    2.0026    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    2.9172    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    2.3992    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    0.6860    2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352   -4.4413    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -1.5346   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.7763    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    3.5906    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581   -1.3841   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251    3.7629   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    2.0515   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 35  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00967

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2

> <INCHI_KEY>
JAUOIFJMECXRGI-UHFFFAOYSA-N

> <FORMULA>
C19H19ClN2

> <MOLECULAR_WEIGHT>
310.821

> <EXACT_MASS>
310.123676325

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000174432491423

> <JCHEM_AVERAGE_POLARIZABILITY>
34.350620399454826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.968537941333333

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.729122040669644

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
101.03880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$