65772
  -OEChem-10061700283D

 48 50  0     1  0  0  0  0  0999 V2000
   -3.5757   -2.4122   -1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -2.1730    1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    1.3327    0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -2.7355   -0.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -1.4008    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467    2.9133   -0.2690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    1.9464   -1.1948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0304    0.8307   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    1.4325   -2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870    0.9622    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681    2.1759    1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    3.3472    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    0.6792   -1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -0.3088   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -0.0605    1.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -1.3157   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4963   -1.1950    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -0.6915   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    1.3604   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9470    0.6604   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -1.3917   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -0.7159    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    1.8599    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -3.1684    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8602   -1.9320    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    2.4870   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    2.2742   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    0.8004   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    2.4879    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    1.9004    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4907    3.7785    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418    4.1379    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    3.7222   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600   -0.4149   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541    0.0333    2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -1.2466   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    2.4306   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271   -2.8360   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969   -3.0116    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    1.0556    2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    2.5898    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015    2.3632    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -2.8264    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -4.2616    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -2.7988    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104   -2.6520   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -2.4482    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216   -1.1287   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 38  1  0  0  0  0
  2 17  1  0  0  0  0
  2 39  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13692

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(C[C@@H]2NCCC3=CC(O)=C(O)C=C23)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m0/s1

> <INCHI_KEY>
RGVPOXRFEPSFGH-AWEZNQCLSA-N

> <FORMULA>
C19H23NO5

> <MOLECULAR_WEIGHT>
345.395

> <EXACT_MASS>
345.157622845

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.155518578284294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.243073881561531

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.82463155507276

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.52706471814633

> <JCHEM_PKA_STRONGEST_BASIC>
8.51582015105728

> <JCHEM_POLAR_SURFACE_AREA>
80.18

> <JCHEM_REFRACTIVITY>
95.00479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tretoquinol

> <JCHEM_VEBER_RULE>
0

$$$$