4762
  -OEChem-10051719243D

 28 29  0     1  0  0  0  0  0999 V2000
   -1.1485   -1.3937    0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    0.7944   -0.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    1.0096   -0.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6770   -0.2634   -0.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3322   -0.3873    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.6115    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -0.1589   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    2.2297   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -0.8529   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.6310    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.7570   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    0.7270    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    0.0330    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.2451    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -0.4636   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    0.6503   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -0.5513    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   -0.2063    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -2.4792    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -1.8589   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    2.0449   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    3.0994   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    2.5140   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -1.4732   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    1.1676    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -1.2980   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    1.3367    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269    0.1064    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00830

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1NCCOC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3

> <INCHI_KEY>
OOBHFESNSZDWIU-UHFFFAOYSA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.2429

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9434307098506448

> <JCHEM_AVERAGE_POLARIZABILITY>
20.098059022709332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-phenylmorpholine

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.7894362886666664

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.222129279868874

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
52.46950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$