4450
  -OEChem-10051722433D

 38 40  0     1  0  0  0  0  0999 V2000
    0.0917    1.6001   -0.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477    1.2319    0.1749 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4791    0.2982   -0.9408 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3696   -0.8495   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    0.6059    1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -0.7150    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    2.2928   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632    1.8047   -1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    0.3501   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -2.1441   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505   -1.8743    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.7768    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -3.2754   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -3.1399    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727   -0.4778   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    1.2257    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -0.4298   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    1.2737    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878    0.4459    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    0.1372   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    1.2777    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    0.3854    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    2.6887   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117    3.1188   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    2.5884   -2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.9153   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -2.2865   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -1.7935    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    0.9829    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351    2.5549    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    2.2033    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -4.2565   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -4.0143    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099   -1.1488   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    1.8733    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -1.0701   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    1.9534    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3740    0.4839    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12293

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCOC(C2=CC=CC=C2)C2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3

> <INCHI_KEY>
RGPDEAGGEXEMMM-UHFFFAOYSA-N

> <FORMULA>
C17H19NO

> <MOLECULAR_WEIGHT>
253.345

> <EXACT_MASS>
253.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.08903845432679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.403134563333334

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.7238577555862

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
78.48160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nefopam

> <JCHEM_VEBER_RULE>
1

$$$$