9982
  -OEChem-10061700183D

 29 29  0     1  0  0  0  0  0999 V2000
    2.7012    0.2540    0.4359 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    0.0515   -0.1283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3026    0.3431    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    0.2014    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -1.3782   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    0.0451   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593    1.3026   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -1.0271    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    0.2520   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    1.1718   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -1.1578    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214   -0.0584   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7484   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    1.3606    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -0.3201    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.1996    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -1.6159   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -2.1168    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -1.5443   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253   -0.9783   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    0.7276   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.2639   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -1.8886    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    1.2730    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157   -0.4419    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664    0.0835   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    2.0276   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -2.1152    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423   -0.1602   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13285

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3

> <INCHI_KEY>
YAGBSNMZQKEFCO-UHFFFAOYSA-N

> <FORMULA>
C11H17N

> <MOLECULAR_WEIGHT>
163.264

> <EXACT_MASS>
163.136099551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.27366366602392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl(1-phenylpropan-2-yl)amine

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.5936388299999997

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.291155815405018

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
53.2284

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylamphetamine

> <JCHEM_VEBER_RULE>
1

$$$$