3100
  -OEChem-10051719293D

 40 41  0     0  0  0  0  0  0999 V2000
    1.1059   -0.1835   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.6273   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -0.0764    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    1.2595    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -1.2529    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875    0.8427    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    0.6689   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    1.8446    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -1.6643    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    1.8642   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -1.8847   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963   -0.7539    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -0.7967   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    3.0751    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -2.7463    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    3.0948   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -2.9666   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    3.7001   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -3.3973   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189   -0.1197    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    1.8477    0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    0.8350    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    0.7173   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    1.4950   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    1.3713    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -1.1692    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    1.4017   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -1.5596   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -0.9029    1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    0.1055    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -1.6502    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -1.7900   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9323   -0.0449   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -0.7282   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    3.5470    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -3.0824    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    3.5781   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -3.4723   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    4.6575   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318   -4.2395   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  2  0  0  0  0
 10 27  1  0  0  0  0
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 11 28  1  0  0  0  0
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 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
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 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
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 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01075

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3

> <INCHI_KEY>
ZZVUWRFHKOJYTH-UHFFFAOYSA-N

> <FORMULA>
C17H21NO

> <MOLECULAR_WEIGHT>
255.3547

> <EXACT_MASS>
255.162314299

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9866015468090229

> <JCHEM_AVERAGE_POLARIZABILITY>
29.859328856172915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(diphenylmethoxy)ethyl]dimethylamine

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.651907262

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867087128683956

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
79.92700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$