903
  -OEChem-10051720323D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.3324   -3.2131    0.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -0.7673    0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.1045   -0.4805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    0.3601   -0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348    1.6201    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283    1.7630    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    0.4101    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    0.7418   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    1.6393   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    2.6440   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -0.9399    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -0.2127   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -1.9055    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -1.5454   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -0.7406   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414   -1.9585   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    1.0159    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    2.7405    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    2.4027   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.7894    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    3.7077   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    2.6297   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -1.2257    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424    0.0668   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    0.2647   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -2.3073   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943   -2.6331   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -2.4725   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -1.6829   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -3.2868    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 30  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04275

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NCCC1=CNC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)

> <INCHI_KEY>
MVAWJSIDNICKHF-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O2

> <MOLECULAR_WEIGHT>
218.2518

> <EXACT_MASS>
218.105527702

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0027687066146906453

> <JCHEM_AVERAGE_POLARIZABILITY>
23.59486306036732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.0017187313333336

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.20389827867616

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.556518591797836

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5688554062022748

> <JCHEM_POLAR_SURFACE_AREA>
65.12

> <JCHEM_REFRACTIVITY>
61.7976

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$