6603820
  -OEChem-12152013133D

 37 40  0     1  0  0  0  0  0999 V2000
    2.9057   -2.8168    0.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072   -0.9016    0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    2.4055    0.2557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    1.9715    0.2384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5358    0.6249   -0.5160 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1558    3.0161   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980    0.1705   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -0.3390   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361    2.6247   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    1.1463   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    1.4438    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    0.0568    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -1.1543    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -1.5752   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668    0.7664   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.8321    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -1.5161    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021   -0.5598    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -2.4477   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883   -2.0839    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    1.8837    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    0.8315   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    4.0070   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    3.1210   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869    3.1367    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    3.0037   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    2.4603   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456    1.7888    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762    1.4256    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -1.9389    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -1.8730   -1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461    1.5252   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488   -0.5397    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -3.4080   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246   -2.7619    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -2.8890    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594   -0.1061    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 36  1  0  0  0  0
  2 18  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16139

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC3=C(C=C(O)C(O)=C3)[C@@]1([H])C1=C(CN2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1

> <INCHI_KEY>
BGOQGUHWXBGXJW-RHSMWYFYSA-N

> <FORMULA>
C17H17NO2

> <MOLECULAR_WEIGHT>
267.328

> <EXACT_MASS>
267.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9871767296247179

> <JCHEM_AVERAGE_POLARIZABILITY>
29.370995983431545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6aR,12bS)-5H,6H,6aH,7H,8H,12bH-benzo[a]phenanthridine-10,11-diol

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.4654859206717323

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.934954601181563

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.740032379075068

> <JCHEM_PKA_STRONGEST_BASIC>
9.008805832235673

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
78.72480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$