5353833
  -OEChem-04102014133D

 39 41  0     0  0  0  0  0  0999 V2000
    0.9228    1.4190   -1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -1.5961   -0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.4116    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.8711    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.1330   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    1.0099    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    1.2078   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -1.3130    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272    1.8800   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -0.9501    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -2.0584    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -0.6135   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -1.9530   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    1.5150    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    3.2094   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -2.5223    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -1.8012    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    2.8520    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    3.6953    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4331   -2.5651   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    2.0169   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    1.2838   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -2.3753    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    0.0315   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -0.9586    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -2.6403    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -1.9714   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -2.9585    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967   -0.0496   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.8895    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    3.8683   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -3.4412    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -2.1522    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    3.2356    2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    4.7319    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485   -0.6702   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3226   -3.5657   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986   -2.6064   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4843   -2.2781   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00315

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC\C=C1\C2=CC=CC=C2COC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-

> <INCHI_KEY>
HVKCEFHNSNZIHO-YBEGLDIGSA-N

> <FORMULA>
C18H19NO

> <MOLECULAR_WEIGHT>
265.3496

> <EXACT_MASS>
265.146664235

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996625224330652

> <JCHEM_AVERAGE_POLARIZABILITY>
30.865496578550964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({3-[(2Z)-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.4569261373333333

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.4716084995636

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
92.95010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
1

$$$$