3393
  -OEChem-10051719213D

 50 52  0     0  0  0  0  0  0999 V2000
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   -4.0599   -1.6447    1.3089 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999   -1.7821    2.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.0702    1.3716 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -0.8855   -0.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -0.9191    1.8054 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.0557    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -0.7963   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4686    1.1313    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228    0.4505   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -1.6484   -1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    1.0507    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.8127    2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -0.1980    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -0.4948    2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    2.3105    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    2.1474   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    0.3721   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -3.0398   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -0.6673   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    3.3881   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    3.3113   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819   -1.3752    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -0.3898   -1.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -1.8120   -0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -0.8267   -2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -1.5378   -2.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.9165    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302   -0.6457    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -1.7862   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -0.3021   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    1.0407   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636    1.0173    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -1.1347   -2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -1.8011   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -1.0809    3.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    0.5574    3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    2.4728    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    2.0992   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8225   -0.3122   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289    0.0690   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    1.3620   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212   -3.5328   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398   -3.0346   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -3.6642   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    4.2879   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    0.1300   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5495   -2.3659   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -0.6204   -3.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549   -1.8797   -3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
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 27 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00690

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3

> <INCHI_KEY>
SAADBVWGJQAEFS-UHFFFAOYSA-N

> <FORMULA>
C21H23ClFN3O

> <MOLECULAR_WEIGHT>
387.878

> <EXACT_MASS>
387.151368285

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9809041734464353

> <JCHEM_AVERAGE_POLARIZABILITY>
41.203300377024775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.951048935333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.71035223145298

> <JCHEM_POLAR_SURFACE_AREA>
35.910000000000004

> <JCHEM_REFRACTIVITY>
107.54460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$