371
  Mrv0541 02231214382D          

 15 14  0  0  0  0            999 V2000
    6.3799   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00371

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(C)(COC(N)=O)COC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)

> <INCHI_KEY>
NPPQSCRMBWNHMW-UHFFFAOYSA-N

> <FORMULA>
C9H18N2O4

> <MOLECULAR_WEIGHT>
218.2502

> <EXACT_MASS>
218.126657074

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.072526078819103e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
22.652945499653217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(carbamoyloxy)methyl]-2-methylpentyl carbamate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.9272528839999998

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.63114431855761

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.17169683721911

> <JCHEM_POLAR_SURFACE_AREA>
104.64

> <JCHEM_REFRACTIVITY>
53.03669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00371

> <SECONDARY_ACCESSION_NUMBERS>
APRD01095

> <DRUG_GROUPS>
approved; illicit

> <GENERIC_NAME>
Meprobamate

> <SYNONYMS>
Meprobamat; Meprobamate; Meprobamato; Meprobamatum; Meprobamic acid

> <PRODUCTS>
282 Mep Tab; Apo Meprobamate Tab 400mg; Equagesic; Equagesic Tablets; Equanil Tablets 400mg; Meditran 400mg; Meprobamate; Meprobamate Tab 400mg; Novo-mepro 200mg; Novo-mepro 400mg

> <INTERNATIONAL_BRANDS>
Equanil; Meprospan; Miltown

$$$$