107930
  -OEChem-10051722433D

 42 45  0     1  0  0  0  0  0999 V2000
    5.0825    1.5826   -0.2570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    3.0259   -0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -3.0425   -0.2477 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7824   -1.7118   -0.6758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5734   -0.5641    0.3690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2358   -1.8020   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    0.4960    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -0.0023    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -0.4484   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    0.5646   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -3.1211   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -2.2313    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -0.8037    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -3.6511    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    1.4248    1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848    1.2774   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    1.5865   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594   -0.2876    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819    2.4263    1.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    1.7739   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333    2.5122    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686    0.9958   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -1.4545   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -0.9910    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158   -2.1230   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -2.5444   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -0.5541   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -0.1074   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -2.9179   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -4.1643    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -2.6511    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -2.2576    1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648   -3.8021    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364   -3.0757    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -4.6537    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718    1.3782    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    1.9016   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841    1.6577   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -0.9060    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    3.1410    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860    3.2946    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    3.4113   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 17  2  0  0  0  0
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 11 29  1  0  0  0  0
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 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12273

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CCC3=CC=CC=C3[C@]1([H])C1=CC(O)=C(Cl)C=C1CCN2C

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/t17-,19+/m0/s1

> <INCHI_KEY>
DMJWENQHWZZWDF-PKOBYXMFSA-N

> <FORMULA>
C19H20ClNO

> <MOLECULAR_WEIGHT>
313.83

> <EXACT_MASS>
313.123342

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.70253625200471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,11S)-5-chloro-10-methyl-10-azatetracyclo[9.8.0.0²,⁷.0¹⁴,¹⁹]nonadeca-2,4,6,14,16,18-hexaen-4-ol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.068652350909085

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.499254840278208

> <JCHEM_PKA_STRONGEST_BASIC>
8.516372946747763

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
91.59840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ecopipam

> <JCHEM_VEBER_RULE>
1

$$$$