5202
  -OEChem-10061700083D

 25 26  0     0  0  0  0  0  0999 V2000
    2.7352    2.4620    0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -2.3478   -0.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2402    1.5678   -0.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1857   -0.6040    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.1361    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    0.2167    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -1.2499   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -1.9673    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    0.7369   -0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.1320    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -1.1586   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    1.2386    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    0.1096   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -0.3736    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    1.0654    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688   -2.7018    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -3.2968   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -0.1074   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    1.3212   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    2.0149    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -2.0371   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762    0.2086   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455    1.9395   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363    2.3734    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    3.1324    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08839

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCC1=CNC2=CC=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2

> <INCHI_KEY>
QZAYGJVTTNCVMB-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O

> <MOLECULAR_WEIGHT>
176.2151

> <EXACT_MASS>
176.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9962423514857272

> <JCHEM_AVERAGE_POLARIZABILITY>
19.313416912562396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminoethyl)-1H-indol-5-ol

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.48154800923293156

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.223535339159515

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.314034178077875

> <JCHEM_PKA_STRONGEST_BASIC>
10.004289627293197

> <JCHEM_POLAR_SURFACE_AREA>
62.040000000000006

> <JCHEM_REFRACTIVITY>
52.3538

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$