31721
  -OEChem-10051719363D

 27 27  0     1  0  0  0  0  0999 V2000
   -3.4596   -0.4358    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    0.9056    0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.2893   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    0.2187    0.4483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5616    0.0950   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -1.2188    0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.1833   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    1.1990   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -1.3623   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    1.0200    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -0.2607    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248    0.7333    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -0.4374   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.2694   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.7313    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109   -1.2377    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -1.7864    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -1.7447    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -2.0474   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    2.1996   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070    1.8704   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    0.4709   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -2.3622   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    1.9184    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787    1.2247    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548    0.4089    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510    1.4183   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01472

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(CC(C)N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3

> <INCHI_KEY>
NEGYEDYHPHMHGK-UHFFFAOYSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.2322

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.99909103283338

> <JCHEM_AVERAGE_POLARIZABILITY>
19.287188751334398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methoxyphenyl)propan-2-amine

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.646579216

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.041056864354553

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
50.168400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$