10257
  -OEChem-10051719353D

 31 32  0     0  0  0  0  0  0999 V2000
    2.6626    2.9208    0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639    0.2745   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -2.3990   -0.1229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6724   -0.5574    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -1.0462    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317   -0.2523    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -0.2332   -0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -1.1253   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -2.3613    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    1.1295    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -0.6839   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.5856   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605    0.6156   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221    1.4413    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110    0.6912   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -1.3072    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    0.3213    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -1.1483   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    0.4887   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582   -3.2741    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -3.2397   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107    1.8303    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -1.3795   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877   -0.2610   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    1.4163   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666    0.9356   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960    1.9221    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436    2.1964    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    1.1605    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    1.0610   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    3.3958    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01445

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCC1=CNC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3

> <INCHI_KEY>
VTTONGPRPXSUTJ-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O

> <MOLECULAR_WEIGHT>
204.2682

> <EXACT_MASS>
204.126263144

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9960049863223546

> <JCHEM_AVERAGE_POLARIZABILITY>
23.290220670308504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(dimethylamino)ethyl]-1H-indol-5-ol

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.2922694904624674

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.218197203699578

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.232412171709068

> <JCHEM_PKA_STRONGEST_BASIC>
9.910793391467232

> <JCHEM_POLAR_SURFACE_AREA>
39.26

> <JCHEM_REFRACTIVITY>
62.423100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$