2809
  -OEChem-10051719193D

 33 35  0     1  0  0  0  0  0999 V2000
    3.2241   -3.3972   -1.5102 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -0.1297    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    0.5696   -1.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    2.4269   -0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -1.4967    1.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    1.0790   -0.2116 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -0.9738   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    0.5039   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -1.8622    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097    0.2661   -0.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2972    1.3993    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -0.4350    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776   -1.4633   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -3.2059    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -2.8117   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -3.6791    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    0.9535    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    2.6688   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    1.2219   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    1.7913    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    3.5065   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    3.0677    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -0.4512   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -2.1192    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -0.7959   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -3.9069    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063   -4.7297    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -0.0160    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576    3.0292   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    1.4536    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    4.4999   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    3.7207    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636    1.1805   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 33  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00628

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)

> <INCHI_KEY>
XDDJGVMJFWAHJX-UHFFFAOYSA-N

> <FORMULA>
C16H11ClN2O3

> <MOLECULAR_WEIGHT>
314.723

> <EXACT_MASS>
314.045819935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999796760468419

> <JCHEM_AVERAGE_POLARIZABILITY>
30.618402000936413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.206338529999999

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.233953140202436

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3205174094454306

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6426618306823169

> <JCHEM_POLAR_SURFACE_AREA>
78.75999999999999

> <JCHEM_REFRACTIVITY>
82.67610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$