128762
  -OEChem-04102014053D

 51 53  0     1  0  0  0  0  0999 V2000
   -1.6573    3.3722    3.3739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -0.7046   -1.7479 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    0.0396   -3.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126   -3.8263    1.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -0.6494   -0.1349 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.9284    0.8491   -1.4006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    0.2069   -2.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -0.3736   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.5810   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    1.4072   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -1.6135    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719    0.5865    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    1.1880    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    0.6036   -2.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    0.2451   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    1.1267   -2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    2.2024    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -2.9169    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579    0.2864    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760    1.8136    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -0.7324    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    2.8036    1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216    2.6195    2.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871   -1.1595   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -1.2061    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836   -2.0740    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -2.1206    1.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764   -2.5545    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -0.0146    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -1.2771   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.1396   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    1.5576   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864   -1.2167    1.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828   -1.8827    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488    1.2726   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    1.1135    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    2.1679   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    1.1146   -3.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.4216    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395   -3.3694   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -2.8079    0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725   -0.1470    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6700   -0.3741   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211    1.2206    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354    1.6754    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    3.4250    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.9183    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -4.6555    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205   -2.4120   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -2.5012    2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956   -3.2679    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 48  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
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  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
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 11 33  1  0  0  0  0
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 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00882

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CCO)CCN1C2=CC=C(Cl)C=C2C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFN3O2/c1-2-25(11-12-27)9-10-26-19-8-7-15(22)13-17(19)21(24-14-20(26)28)16-5-3-4-6-18(16)23/h3-8,13,27H,2,9-12,14H2,1H3

> <INCHI_KEY>
IRYBKIZHCXMFFO-UHFFFAOYSA-N

> <FORMULA>
C21H23ClFN3O2

> <MOLECULAR_WEIGHT>
403.88

> <EXACT_MASS>
403.1462829

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9374716888928956

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20757604716877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.9041389686666657

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593188890805518

> <JCHEM_PKA_STRONGEST_BASIC>
8.175783287383588

> <JCHEM_POLAR_SURFACE_AREA>
56.14

> <JCHEM_REFRACTIVITY>
109.08829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$