71772129
  -OEChem-09201913443D

 34 36  0     0  0  0  0  0  0999 V2000
   -3.1842    1.3992    0.7941 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    1.3751   -0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -0.9836    2.6141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4142    2.2862    1.6656 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2253    0.0041    1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846    1.9371    0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -0.7554    0.6526 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -2.2689    2.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.3058   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    0.2338    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035   -0.5143   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    1.4043   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    0.9291   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254    1.7755   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -2.6936   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    0.0298    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -1.1384   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    2.3402   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -1.3273    1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -3.2907   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -2.5123   -2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    0.9599   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603    2.1160   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    2.8341   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -3.3258   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205   -0.8764    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -0.5568   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    3.2616   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -4.3595   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -2.9702   -2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    0.7777   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    2.8458   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -2.4682    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -2.7186    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 14 24  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 18 23  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
DBMET02807

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)N1C2=CC=CC=C2C=C(OS([O-])(=O)=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2O5S/c16-15(18)17-12-7-3-1-5-10(12)9-14(22-23(19,20)21)11-6-2-4-8-13(11)17/h1-9H,(H2,16,18)(H,19,20,21)/p-1

> <INCHI_KEY>
XZWZPMSCRUKWML-UHFFFAOYSA-M

> <FORMULA>
C15H11N2O5S

> <MOLECULAR_WEIGHT>
331.32

> <EXACT_MASS>
331.039416216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.64178426236585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-carbamoyl-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl sulfate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.537170141

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.957663559196572

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8993000430015143

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9848276181868014

> <JCHEM_POLAR_SURFACE_AREA>
112.75999999999999

> <JCHEM_REFRACTIVITY>
82.65039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-9-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$