162558
  -OEChem-08291913353D

 48 51  0     1  0  0  0  0  0999 V2000
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    2.5934   -2.6932   -0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187   -1.1987   -0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -2.6419   -0.6274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.0844   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -2.2116   -0.0441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0481   -2.1277    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -2.0885   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -3.3327    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092   -3.0512   -1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -3.2207    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673   -1.5403   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.0669    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319   -0.4262   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.8816    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    2.4677    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086   -0.6773   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    1.9500    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603    2.4297    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    0.3886    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354    1.6996    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    2.3933    1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    2.4298   -1.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    2.3567    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    2.3933   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6449    2.3569    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   -3.1961   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -1.1946    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -2.1047    2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -2.2579   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016   -1.0627   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -4.2489    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -3.4564    2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -2.9939   -2.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -4.0942   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -2.6109    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -4.2204    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -2.8770   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    3.0209   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    2.9933    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -1.6910   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    2.9826    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    0.1969    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373    2.5285    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    2.3900    2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152    2.4552   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4718    2.3925   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 38  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
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 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00085

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(CC2=NN(C3CCCNCC3)C(=O)C3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2

> <INCHI_KEY>
WRYCMIFVXDQIKN-UHFFFAOYSA-N

> <FORMULA>
C21H22ClN3O

> <MOLECULAR_WEIGHT>
367.872

> <EXACT_MASS>
367.145140048

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.599844040546486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.6582155240000005

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.366548893247405

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
105.22070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmethylazelastine

> <JCHEM_VEBER_RULE>
0

$$$$