35803
  -OEChem-01272015413D

 32 34  0     0  0  0  0  0  0999 V2000
   -4.0693    1.7918    0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    0.6440   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037   -1.3304    0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    1.3113   -0.0658 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.8489    0.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    0.7290   -0.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8537   -0.4135    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382   -1.0786   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -0.0558   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    0.5976    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    0.1726    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    1.1342    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488   -1.1862    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    0.6678    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.6792    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210   -1.6315    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    0.3634   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -0.1105   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.0770   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -0.9852    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399   -2.1166   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996   -0.8045   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3365    0.8906   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0626   -0.4094    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    2.1943   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -1.9438    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -2.6894    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    2.3086   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    1.7244   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822   -0.6117    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    0.6456   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166   -0.7707   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  2  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  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 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13465

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)

> <INCHI_KEY>
OXLKOMYHDYVIDM-UHFFFAOYSA-N

> <FORMULA>
C13H13N3O3

> <MOLECULAR_WEIGHT>
259.265

> <EXACT_MASS>
259.095691291

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006963178366292095

> <JCHEM_AVERAGE_POLARIZABILITY>
27.164897327854238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(5-cyclopropanecarbonyl-1H-1,3-benzodiazol-2-yl)carbamate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.138199248666666

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.924054245468065

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.138824953126328

> <JCHEM_PKA_STRONGEST_BASIC>
3.395537193742412

> <JCHEM_POLAR_SURFACE_AREA>
84.08000000000001

> <JCHEM_REFRACTIVITY>
68.7304

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

$$$$