82148
  -OEChem-12072113213D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.4628   -3.0843   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981   -1.7378    0.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.5759    0.2900 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    1.5153   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.1295   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    0.5575   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    0.9875    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.9238    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    2.8773   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.8174   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    2.3625    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144    0.0297    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505    3.3002    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363   -1.7551   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -1.3323    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -0.7322    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557   -0.8123   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503   -3.9880   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    1.9234   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    0.2582   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    1.8426    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.1372    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    3.6222   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -1.2021   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    2.7158    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    0.3385    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    4.3606    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688   -2.0059    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206    1.3351    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -1.8395   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946   -0.5074   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424   -0.1593    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -5.0013   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -3.8553   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -3.9218    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06594

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(CCNC(C)=O)C=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)

> <INCHI_KEY>
YJYPHIXNFHFHND-UHFFFAOYSA-N

> <FORMULA>
C15H17NO2

> <MOLECULAR_WEIGHT>
243.301

> <EXACT_MASS>
243.125928793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.615184675800555e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
27.239995917417193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.038327551

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.9645331803965

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5685914990356027

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
71.6436

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <JCHEM_VEBER_RULE>
1

$$$$