195182
  -OEChem-02102319193D

 36 37  0     0  0  0  0  0  0999 V2000
   -5.3772    1.1106    0.8233 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692    0.7900   -0.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128   -1.2199    0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -2.9155    0.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367   -1.9483   -0.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9648    1.2337    0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900    2.4850   -0.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054   -0.0347    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    2.4225    1.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795    1.5181    0.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -0.2431   -0.7747 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.1873    0.3829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -0.7861   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335    0.5210   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.0129   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921   -1.0407   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    1.5733   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    1.3185   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349   -0.4423    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    0.3560    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.6104    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   -0.9513    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -1.7492    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   -2.0037    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -1.8988   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305    1.4689   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -2.0529   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    2.5940   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    2.1440   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.6234    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -2.5759    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280   -3.0270    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8467   -2.1778    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -3.6606    0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1763    1.7892   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188    3.2300   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  3 22  1  0  0  0  0
  3 33  1  0  0  0  0
  4 25  1  0  0  0  0
  4 34  1  0  0  0  0
  5 25  2  0  0  0  0
  6 35  1  0  0  0  0
  7 26  1  0  0  0  0
  7 36  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00971

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$