4030
  -OEChem-10051719203D

 35 37  0     0  0  0  0  0  0999 V2000
   -3.3671    2.1305    0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -0.9229    0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    0.0126   -1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -0.1669    1.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.4874   -0.8111 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -0.4496    0.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    0.3132    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    0.7155   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    0.9766    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    0.4266    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    1.2659   -1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    1.3894   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -0.0416    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    1.1209    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    0.0260    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   -1.1220   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079    0.1904    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454   -2.1505   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146   -0.8381    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -2.0085   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -0.4103   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435   -0.9445    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    0.1026    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -0.5462    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    1.5895   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.8154   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -0.8368    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -1.2765   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694    1.0909    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -3.0622   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1564   -0.7279    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3893   -2.8093   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192   -1.5699   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561   -1.3748    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    0.0731   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00643

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)

> <INCHI_KEY>
OPXLLQIJSORQAM-UHFFFAOYSA-N

> <FORMULA>
C16H13N3O3

> <MOLECULAR_WEIGHT>
295.2927

> <EXACT_MASS>
295.095691297

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03439860251636832

> <JCHEM_AVERAGE_POLARIZABILITY>
31.09749222478354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(6-benzoyl-1H-1,3-benzodiazol-2-yl)carbamate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.260108544666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.923590336948235

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.437220468208002

> <JCHEM_PKA_STRONGEST_BASIC>
3.9325308506307075

> <JCHEM_POLAR_SURFACE_AREA>
84.08000000000001

> <JCHEM_REFRACTIVITY>
81.50390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$