11962412
  -OEChem-12111913483D

 28 29  0     1  0  0  0  0  0999 V2000
   -1.3475    2.1935    1.8050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -1.3314   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -1.8872    1.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    0.6782   -0.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1749   -0.2749   -1.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837    1.4374    0.4462 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    0.9611    0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -3.4953    0.4109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994    0.0577    0.1164 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0538    0.8820   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    0.3042   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    1.2520    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -0.4409   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295    1.4545    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -0.2384   -1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488    0.7093   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -2.2019    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -0.0600   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    0.2575    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    0.6111   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541    1.9560   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -1.1680   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    2.1894    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -0.8141   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    0.8679   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.6543   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -3.7054   -0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -4.2806    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06119

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)O[C@@H](CN1N=CN=N1)C1=C(Cl)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10ClN5O2/c11-8-4-2-1-3-7(8)9(18-10(12)17)5-16-14-6-13-15-16/h1-4,6,9H,5H2,(H2,12,17)/t9-/m0/s1

> <INCHI_KEY>
GFHAXPJGXSQLPT-VIFPVBQESA-N

> <FORMULA>
C10H10ClN5O2

> <MOLECULAR_WEIGHT>
267.67

> <EXACT_MASS>
267.0523023

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.3549254862981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-1-(2-chlorophenyl)-2-(2H-1,2,3,4-tetrazol-2-yl)ethyl carbamate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.6621271340000003

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.280235925971398

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6906065073207892

> <JCHEM_POLAR_SURFACE_AREA>
95.91999999999999

> <JCHEM_REFRACTIVITY>
76.43320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cenobamate

> <JCHEM_VEBER_RULE>
0

$$$$