W22
  Mrv0541 02241214162D          

 18 19  0  0  0  0            999 V2000
    1.5325    0.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -0.5628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8639   -1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -1.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -0.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    0.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -0.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  6  0  0  0
  3 13  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08717

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC(O)=O)NC2=CC=CC=C2CN(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
CLWDLBDPVUWYEW-JTQLQIEISA-N

> <FORMULA>
C12H14N2O3

> <MOLECULAR_WEIGHT>
234.2512

> <EXACT_MASS>
234.100442324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9973710287372595

> <JCHEM_AVERAGE_POLARIZABILITY>
23.600094016659362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.24259640300000018

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.557550790316931

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.422799676947029

> <JCHEM_PKA_STRONGEST_BASIC>
1.3354633859361302

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
63.03590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08717

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid

$$$$