4369566
  -OEChem-10051720473D

 59 61  0     1  0  0  0  0  0999 V2000
    4.2367   -1.0000    0.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3662    0.0653   -0.8822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -1.1304   -0.3442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3276   -0.0876    0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7007   -2.5885    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -0.9458   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -0.3352    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078    1.3780    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -3.6256   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -0.2010   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7515   -0.6824    1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -0.5479    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -1.1848   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    1.7119   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406    2.3096    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -0.4266   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272   -0.9078    1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -0.7801    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5365   -0.3799    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7497   -1.0166   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    3.0490   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    3.6467    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343   -0.6143   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113    4.0164   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -0.2721   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026   -0.6425    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    1.5146   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -0.3225   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -0.9929   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650   -0.2404    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -2.8275    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -2.7111   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566   -3.7270   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -3.3775   -1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380   -4.6075   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    0.0598   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666   -0.7861    2.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   -0.3944    1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -1.4919   -2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    1.0014   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961    2.0309    2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.3349   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -1.1828    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936   -0.0761    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709   -1.1981   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117    3.3384   -2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    4.4000    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108   -0.4854   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    5.0577   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    0.7937   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045   -0.5456   -1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6087   -1.7273   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739   -0.4383    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9794    2.0399   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625    1.8717   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3237    1.8390    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1327   -0.0613    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884   -1.4022   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4070    0.1647   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 29  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  2  0  0  0  0
 11 37  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  0  0  0  0
 13 20  2  0  0  0  0
 13 39  1  0  0  0  0
 14 21  1  0  0  0  0
 14 40  1  0  0  0  0
 15 22  2  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05462

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C(C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18,25-26H,4,19-20H2,1-3H3

> <INCHI_KEY>
YUFAHBUWIVNVNJ-UHFFFAOYSA-N

> <FORMULA>
C26H31NO

> <MOLECULAR_WEIGHT>
373.5304

> <EXACT_MASS>
373.240564619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9836650287481704

> <JCHEM_AVERAGE_POLARIZABILITY>
44.49855686488773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[4-(1,2-diphenylbutyl)phenoxy]ethyl}dimethylamine

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
6.522992595

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.779728857138599

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
118.67170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$