9064
  -OEChem-06171818293D

 35 37  0     1  0  0  0  0  0999 V2000
    0.4056    0.6852   -0.3567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -2.8272    0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3934   -1.9411    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486    2.7719   -0.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1299    0.9790    2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    0.7778   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -1.6546    0.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3381   -0.5205   -0.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5584   -1.9631    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.7033    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    0.5287   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -0.1719   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   -0.7555    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    1.6960   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    0.2482    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.2741   -1.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224    0.4089    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    1.6348   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    0.5681    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077    0.0457   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067    0.4668   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -1.3767    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -0.8269   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   -2.5410   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -2.5978    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    2.6508   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    0.3400    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -3.5253    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -0.6009   -2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6018    0.3689    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -0.0374   -2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -1.7810    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    3.5263   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    0.9880    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610    0.6492   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14086

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1

> <INCHI_KEY>
PFTAWBLQPZVEMU-DZGCQCFKSA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.2681

> <EXACT_MASS>
290.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.8872798853884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.795107015333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.624022697297178

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.004573813837975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.289719332242856

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
73.99970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-catechol

> <JCHEM_VEBER_RULE>
0

$$$$