5287834
  -OEChem-10051721033D

 37 40  0     1  0  0  0  0  0999 V2000
    3.3877    1.1280    1.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9499    2.9935   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -1.1011   -1.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    0.8024    0.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6467    1.6089   -0.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7885   -0.0934   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -0.6847    0.0880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1876    1.3610   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -1.0475    0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -0.4949    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -1.9047    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -2.4031    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326    0.3511    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -2.8216    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -0.2611   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207   -2.4494    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -1.6437   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775    1.7713    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    0.4925   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    2.5185    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    1.8778   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    1.0464    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    1.3466   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -1.2463    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    1.8050   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782    1.8980    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -3.1480    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -3.8925    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -3.5282    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    3.1221   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    0.6140    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -2.0727   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -2.1219   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    2.3667    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763   -0.0010   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    3.6022    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051    2.4469   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  5  1  0  0  0  0
  2 30  1  0  0  0  0
  3  7  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  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 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07479

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)CC2=C(C=CC3=C2C2=C(C=CC=C2)C=C3)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m1/s1

> <INCHI_KEY>
WCUHTHVUZQCBTI-KBAYOESNSA-N

> <FORMULA>
C18H16O3

> <MOLECULAR_WEIGHT>
280.3178

> <EXACT_MASS>
280.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.422610067865705e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
30.356096642109385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R)-1H,2H,3H,4H-benzo[c]phenanthrene-2,3,4-triol

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.023835254333333

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.116566716070436

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.875923612072476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2579693655301933

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
80.67909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$