Mrv1909 09282020172D          

 25 27  0  0  0  0            999 V2000
   -1.4078    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637   -0.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -0.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754    0.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8587    2.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273   -1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -1.4027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -2.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179   -0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15888

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(C(=O)OCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2

> <INCHI_KEY>
RZWPJFMNFATBEG-UHFFFAOYSA-N

> <FORMULA>
C21H25NO3

> <MOLECULAR_WEIGHT>
339.435

> <EXACT_MASS>
339.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9190908614505896

> <JCHEM_AVERAGE_POLARIZABILITY>
37.715848603624046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(piperidin-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.5724517979999995

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.050793340856794

> <JCHEM_PKA_STRONGEST_BASIC>
8.055881173282664

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
98.41229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trisodium octahydrate (2R,3R,4S)-6-(hydrogen phosphonatooxy)-2,3,4-trihydroxy-5-oxohexyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15888

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pipethanate

> <SYNONYMS>
Piperilate; Pipetanato; Pipethanate; Pipethanatum

> <SALTS>
Pipethanate ethobromide; Pipethanate hydrochloride

$$$$