3236
  -OEChem-10051722003D

 44 45  0     1  0  0  0  0  0999 V2000
    0.7264   -3.1592   -0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    0.0124   -0.3535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.5937    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    0.9735   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627    1.0301    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896    1.4222   -1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    2.0015    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -0.4424   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338   -1.5521    0.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8778   -2.7582    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -2.0030    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -1.0262    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    0.0055    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -1.1950   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    0.7744    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.9183    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -0.2823   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    1.7511    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    2.9355   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    1.4503    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -0.1297    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    0.5087   -2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    1.8512   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071    1.5015    2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156    0.1485    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2648    0.5678   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    2.1708   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392    2.2194    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374    2.9515    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    0.4079   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -0.8414   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -1.2219    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -3.1569   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -3.5676    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -2.4973    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.1398    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -2.0091   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    1.7367    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -0.4034   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    2.1184    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610    1.2501    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    2.6053   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    3.6281   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.4849   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08992

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=CC=C(C=C1)C(=O)C(C)CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3

> <INCHI_KEY>
SQUNAWUMZGQQJD-UHFFFAOYSA-N

> <FORMULA>
C17H25NO

> <MOLECULAR_WEIGHT>
259.3865

> <EXACT_MASS>
259.193614427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9834161028741999

> <JCHEM_AVERAGE_POLARIZABILITY>
31.738177721946215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.010747023666666

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.504831156678982

> <JCHEM_PKA_STRONGEST_BASIC>
8.773050707221035

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
80.94789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$