Mrv1909 02112300192D          

 26 27  0  0  0  0            999 V2000
    1.7861   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.3552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    4.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    2.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00971

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(O)C=CC(=C1)N=NC1=CC(C(O)=O)=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N2O9S/c17-11-3-1-7(5-9(11)13(18)19)15-16-8-2-4-12(25-26(22,23)24)10(6-8)14(20)21/h1-6,17H,(H,18,19)(H,20,21)(H,22,23,24)

> <INCHI_KEY>
VMGXLRXDXJZSTP-UHFFFAOYSA-N

> <FORMULA>
C14H10N2O9S

> <MOLECULAR_WEIGHT>
382.3

> <EXACT_MASS>
382.010701084

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.999062173117821

> <JCHEM_AVERAGE_POLARIZABILITY>
34.03829984006322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-[3-carboxy-4-(sulfooxy)phenyl]diazen-1-yl}-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
1.2244726108198438

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1277563813673788

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9121615645276653

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19605770571446154

> <JCHEM_POLAR_SURFACE_AREA>
183.15

> <JCHEM_REFRACTIVITY>
88.84299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00971

> <NAME>
Olsalazine-O-sulfate

> <CAS_NUMBER>
116430-58-1

$$$$