4770
  -OEChem-10061700203D

 26 26  0     0  0  0  0  0  0999 V2000
    2.9312   -0.0598    0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    0.1230   -0.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -0.1157    1.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    0.0543   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.0351    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    0.0258   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    0.0438   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -1.1923   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    1.2172   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -1.2188    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948    1.1907    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503   -0.0273    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -0.0059    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    0.9730   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762   -0.7699   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -0.9688    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    0.7691    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.7765   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.9995   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -2.1275   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064    2.1726   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285   -2.1672    0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867    2.1183    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4528   -0.0481    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.2209    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -0.0951    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  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 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13354

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)OCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)

> <INCHI_KEY>
CAMYKONBWHRPDD-UHFFFAOYSA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.219

> <EXACT_MASS>
179.094628663

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.577794524114694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenylpropyl carbamate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.046705795333333

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.690223886709262

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
50.05810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palmita

> <JCHEM_VEBER_RULE>
0

$$$$