85875
  -OEChem-10051719373D

 34 34  0     1  0  0  0  0  0999 V2000
   -1.2221   -2.2433    0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    1.4543   -0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    0.8485    0.1879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.3837   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840    0.9583    0.4789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4721   -0.0312   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -1.3227    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.9022   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    2.4272    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149   -0.7610    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    0.5351   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -1.6899    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -1.1710    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -3.0451   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    2.7548   -0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -0.4772   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    1.1092   -1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.3813    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2814    1.8913   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.8259    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    3.0471   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.5483    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -2.7024    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -0.1262    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    1.3524   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -1.0661   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739   -0.5519    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -2.2153    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785   -3.4812   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -2.4595   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -3.8560   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    2.7288   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047    3.3547   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    3.2518    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01528

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CC(C)N)=C(OC)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5,7,9H,6,13H2,1-4H3

> <INCHI_KEY>
NTJQREUGJKIARY-UHFFFAOYSA-N

> <FORMULA>
C12H19NO2

> <MOLECULAR_WEIGHT>
209.2848

> <EXACT_MASS>
209.141578857

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9988452058977122

> <JCHEM_AVERAGE_POLARIZABILITY>
24.088797730117754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,5-dimethoxy-4-methylphenyl)propan-2-amine

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.002329339666667

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.936993631124006

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
61.67280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$