10359050
  -OEChem-09171918013D

 42 45  0     0  0  0  0  0  0999 V2000
    5.5715    1.8379   -0.2821 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587    2.5586   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -4.3998    0.6526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079    0.2685   -1.3730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969   -1.7229   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -0.3931   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -2.3774   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   -2.6906   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -3.4270    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -3.7267    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    0.1820   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    0.4074   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    2.0186    1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    1.2703    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786    1.3526    1.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385    1.2455    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -0.3534   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    1.7666    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    1.9767    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    0.1478   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    1.2086   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    1.8548   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467    0.9950   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214   -1.7336   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -2.8621   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -3.1983   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175   -2.2820    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -2.9411    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -3.9678    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -4.4844    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -3.2550    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    2.2278    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    2.9897    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    1.9507    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    0.3601    2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -5.0646    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072   -1.1130   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654    2.6112    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    2.6437    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705   -0.2866   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879    0.8590   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8279    3.1027    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 42  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 36  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  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 17  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  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 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02787

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CN=C2C(CCC3=CC(Cl)=CC=C3C2=C2CCNCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19ClN2O/c20-15-3-4-17-13(9-15)1-2-14-10-16(23)11-22-19(14)18(17)12-5-7-21-8-6-12/h3-4,9-11,21,23H,1-2,5-8H2

> <INCHI_KEY>
NDFMTPISBHBIKE-UHFFFAOYSA-N

> <FORMULA>
C19H19ClN2O

> <MOLECULAR_WEIGHT>
326.82

> <EXACT_MASS>
326.1185909

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.45317457839619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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(15),3,5,7,11,13-hexaen-6-ol

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.888908152996857

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.81894686784518

> <JCHEM_PKA_STRONGEST_BASIC>
9.786109461412563

> <JCHEM_POLAR_SURFACE_AREA>
45.150000000000006

> <JCHEM_REFRACTIVITY>
103.0197

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$