31016
  -OEChem-10051719373D

 35 35  0     1  0  0  0  0  0999 V2000
   -1.4571   -2.3244    0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633    2.4334   -0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636   -0.0018    0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.4911   -0.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    0.2271   -0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    0.4029    0.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0568    0.1658   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    1.3382   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -1.0617   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -0.7548    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -1.1183   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    1.2817   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    0.0534    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145   -3.4730    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    3.1177    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990   -0.7772   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -0.6800   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850    1.0543   -1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    1.3340    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    2.2966   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096   -1.9381   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -0.6590    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -1.7239    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -0.7660    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    1.2466   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977   -0.3631   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -3.6313   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -4.3420    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -3.4341    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    3.4290    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777    2.4818    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    4.0094    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -0.8324   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -0.2967   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -1.7815   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  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
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01516

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CC(C)N)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3

> <INCHI_KEY>
WGTASENVNYJZBK-UHFFFAOYSA-N

> <FORMULA>
C12H19NO3

> <MOLECULAR_WEIGHT>
225.2842

> <EXACT_MASS>
225.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9989941402227451

> <JCHEM_AVERAGE_POLARIZABILITY>
24.932140252861224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4,5-trimethoxyphenyl)propan-2-amine

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.3312366846666663

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.997025497218267

> <JCHEM_POLAR_SURFACE_AREA>
53.71

> <JCHEM_REFRACTIVITY>
63.094800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$