6918612
  -OEChem-07292213343D

 45 47  0     1  0  0  0  0  0999 V2000
    3.4558    0.1319    2.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -1.2767   -0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -0.7899   -1.9718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -3.2811    0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.1424   -0.1623 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.5975   -0.2639    0.2612 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2302    1.5342   -0.2202 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6725   -0.1387    1.4816 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7738    1.0680    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -1.1753   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.8188   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   -0.7105   -1.3274 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4319    1.4295   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835   -0.9946   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -0.9676    0.4203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6737    0.0537    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -2.3747    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    1.3497    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -0.3440   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    2.2868    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063    0.5932   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035    1.9087    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -0.6190    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    2.6194   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -1.0499    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284    1.8663    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.8089    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -1.2179   -1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -2.1971   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    1.1486   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558    1.1824   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -1.1194   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    2.5070   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    0.9248   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753    1.1410   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    0.2498    3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   -0.6683    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -2.7755   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6493   -2.3869    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    1.6564    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747   -1.3458   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -4.1540    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    3.3112    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609    0.3011   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5015    2.6387   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 36  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11785

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1

> <INCHI_KEY>
WTQYWNWRJNXDEG-RBZJEDDUSA-N

> <FORMULA>
C17H23NO4

> <MOLECULAR_WEIGHT>
305.374

> <EXACT_MASS>
305.162708225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0020431051951908

> <JCHEM_AVERAGE_POLARIZABILITY>
32.26854883457962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.4235434036666667

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.242167959533525

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.444837042780517

> <JCHEM_PKA_STRONGEST_BASIC>
8.842587954522479

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
82.13430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$