25021608
  -OEChem-12102011403D

 40 40  0     1  0  0  0  0  0999 V2000
   -0.0643   -0.6748   -0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976    0.0840    1.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021    0.2701   -1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -3.2519   -0.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835   -1.9976   -0.4293 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2284   -0.8330    0.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9318    0.5018    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -1.7972   -1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    0.8992    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    1.3341   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -0.2041    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -0.0860   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -3.7362    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918    0.4209    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970    2.1290    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    2.5639   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289    2.9613   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8069    0.5057   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123    0.9109    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -2.0753   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -1.0521    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735   -1.6583   -2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721   -0.9349   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258   -2.6652   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -3.9609   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    0.2587    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    1.0496   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -1.0749   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    0.6000   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -4.7205    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -3.8597    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -3.0957    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401   -0.2487    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    1.4194    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112    2.4383    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    3.2110   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    3.9184   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503    1.9039    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1818    0.1814    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8953    0.9422   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  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
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15988

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN[C@@H](C)[C@H](OC(=O)CCC(C)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO3/c1-11(17)9-10-14(18)19-15(12(2)16-3)13-7-5-4-6-8-13/h4-8,12,15-16H,9-10H2,1-3H3/t12-,15-/m0/s1

> <INCHI_KEY>
SDERVCYTJVOPPI-WFASDCNBSA-N

> <FORMULA>
C15H21NO3

> <MOLECULAR_WEIGHT>
263.337

> <EXACT_MASS>
263.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9909764653398186

> <JCHEM_AVERAGE_POLARIZABILITY>
29.244932309463202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-(methylamino)-1-phenylpropyl 4-oxopentanoate

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.9134484083333332

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.214518969515446

> <JCHEM_PKA_STRONGEST_BASIC>
9.040686649729452

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
73.28320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piprinhydrinate

> <JCHEM_VEBER_RULE>
0

$$$$