19161
  -OEChem-10061700183D

 46 47  0     1  0  0  0  0  0999 V2000
   -1.5875    1.0544   -1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -3.3532   -0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800   -1.8537   -2.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    0.6817    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.2370    1.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319   -1.0641   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943   -1.0888   -0.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8016   -0.1427    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256   -0.2063    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    0.3167   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -2.1111   -1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    0.6774    1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    1.9657    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -1.0998    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    2.5650   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    2.5369    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    3.8108   -1.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    3.7828    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -1.9355    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -1.1276   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    4.4198   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -2.7916    1.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -1.9839   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698   -2.8159    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5142   -2.0850   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -0.7609   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -1.4124    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4749    0.8934    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -0.4419    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668   -1.2394    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393    0.1115   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7284    0.3639    2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014    1.7240    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0851    0.6175    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -0.1851    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    2.1034   -2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    2.0634    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -4.0008   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    4.2993   -2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    4.2579    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -1.9263    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -0.5009   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    5.3882   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -3.4395    2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   -2.0040   -1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5831   -3.4828   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  2 38  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13286

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC(C(O)=O)C(=O)N(NC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)

> <INCHI_KEY>
FLWFHHFTIRLFPV-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O3

> <MOLECULAR_WEIGHT>
326.396

> <EXACT_MASS>
326.163042576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.066801682049174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(N,N'-diphenylhydrazinecarbonyl)hexanoic acid

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
4.722469983666667

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.536850622282806

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.352266501149799

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013309923439629

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
93.54239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bumadizone

> <JCHEM_VEBER_RULE>
0

$$$$