114840
  -OEChem-10051722533D

 37 39  0     1  0  0  0  0  0999 V2000
    3.6642    2.8294    0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241    0.7941   -0.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2431    0.7290    0.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -1.8469    0.7518 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   -0.4372    0.4094 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4862   -0.1175    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -1.1455    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -2.5902    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -2.7669   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -0.0281   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    1.2174    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    0.1731   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -0.8250   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695    1.5260    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    0.5056   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.8978   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919    1.4285   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -0.7105   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    1.6159    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295    0.5465    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    0.1450    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -3.1650   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -2.9932    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -2.6386   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -3.7960    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -0.7429   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184    0.9131   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -2.0594    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    2.0167    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154   -1.6237   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -1.8788   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059    2.2682   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599   -1.5509   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3859    2.5973    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    3.3969    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0204   -0.0364   -0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7132   -0.1150    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3 20  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12779

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(CC2NCCC3=C2C=C(O)C(O)=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2

> <INCHI_KEY>
WZRCQWQRFZITDX-UHFFFAOYSA-N

> <FORMULA>
C16H17NO3

> <MOLECULAR_WEIGHT>
271.3111

> <EXACT_MASS>
271.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9691895609656536

> <JCHEM_AVERAGE_POLARIZABILITY>
29.245963941760483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.358229571055738

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.311471952765332

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.5635166213882

> <JCHEM_PKA_STRONGEST_BASIC>
9.466291658358584

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
77.5961

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$