86863
  -OEChem-03201918143D

 33 34  0     1  0  0  0  0  0999 V2000
   -0.1694   -3.0889   -0.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -2.3833    1.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610    1.3795   -0.5293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    0.0691    0.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5305   -0.6985   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -0.7250   -0.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7391    0.1159    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163    1.5043   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    2.1955   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -0.0139   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   -2.1243    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    0.7429    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -0.1474   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886    1.3947    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037    0.5043   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    1.2752    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    0.2088    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -1.6477    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -0.9426   -1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -0.8416   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7288    0.2093    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652   -0.4036    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045    1.4196   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252    2.1136    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    1.2460   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    3.1574   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    2.4171    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    0.8392    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -0.7475   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    1.9891    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    0.4105   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -3.9883   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    1.7809    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  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 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00651

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C(C1CCCCN1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)

> <INCHI_KEY>
INGSNVSERUZOAK-UHFFFAOYSA-N

> <FORMULA>
C13H17NO2

> <MOLECULAR_WEIGHT>
219.2796

> <EXACT_MASS>
219.125928793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.868232718875156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-2-(piperidin-2-yl)acetic acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-0.36274522975435597

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7341330440489644

> <JCHEM_PKA_STRONGEST_BASIC>
10.083137105462983

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
61.95910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ritalinic acid

> <JCHEM_VEBER_RULE>
0

$$$$