40854
  -OEChem-10051722123D

 35 37  0     1  0  0  0  0  0999 V2000
   -3.3034   -1.7464   -0.3290 S   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3155   -1.9795   -1.8144 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277    0.9146   -0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    0.3546    1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -0.2400   -1.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -0.3814    0.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535    0.3124   -0.7564 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.6501   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.7310    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -1.3452    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -0.9483   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -1.1312    1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -1.4356    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -0.0933   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -0.0539   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851    0.8265   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    0.3413    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437    2.1315   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    1.6464    1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104    2.5414    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.5082    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3802    1.1590   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -0.8667   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -0.0752   -2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -1.2050    2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941   -1.7477    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    0.4901   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    0.5336   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736   -0.3463    1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365    2.8290   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823    1.9657    2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1673    3.5577    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    1.9610    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1014    1.4733   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7454    0.2429    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  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>
DB11446

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)NC1=NC2=CC(=CC=C2N1)S(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)

> <INCHI_KEY>
BEZZFPOZAYTVHN-UHFFFAOYSA-N

> <FORMULA>
C15H13N3O3S

> <MOLECULAR_WEIGHT>
315.347

> <EXACT_MASS>
315.067761987

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005072545190929379

> <JCHEM_AVERAGE_POLARIZABILITY>
32.39848600610186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.6153629139999994

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.927894976704337

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.262047970116349

> <JCHEM_PKA_STRONGEST_BASIC>
3.565286386384823

> <JCHEM_POLAR_SURFACE_AREA>
84.08000000000001

> <JCHEM_REFRACTIVITY>
84.98420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$