46781239
  -OEChem-02201919073D

 50 51  0     1  0  0  0  0  0999 V2000
   -7.1946    0.8168   -0.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4157   -0.5373    1.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    0.0675   -1.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762    0.2404   -0.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -0.6985   -0.4829 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -0.6878    0.4088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -0.9567   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    1.1754   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -1.6335   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    0.4989    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    0.8859   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -1.3445   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0567    0.1558   -0.1518 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5675   -0.5664   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2042    0.1326    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101   -0.1149    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   -0.9361    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551    1.2708    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3095   -0.3715    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272    1.8355    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -2.4239    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670    2.1771    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    1.0143    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -1.6896   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -0.7050   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    1.5638   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    2.0339    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.2470    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    1.2268    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -2.4913   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488   -2.0231    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587    1.9142   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021    0.9922   -1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -1.4557    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -2.3472   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0961   -0.8706   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2691    1.1498    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744   -0.3951    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -1.5161    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096    0.7771   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850   -0.5324    2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1985   -0.9962    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    2.9133    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -2.9186    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -2.7930   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396   -2.7322    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    2.3029   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    1.8187    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480    3.1721    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449    1.4540    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
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  5 12  1  0  0  0  0
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  6 39  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
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  8 26  1  0  0  0  0
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  9 30  1  0  0  0  0
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 23 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02249

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC(C)=C1NC(=O)CN1CCN(CC(O)CO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27N3O3/c1-13-4-3-5-14(2)17(13)18-16(23)11-20-8-6-19(7-9-20)10-15(22)12-21/h3-5,15,21-22H,6-12H2,1-2H3,(H,18,23)

> <INCHI_KEY>
LDEJNELBMSFPDJ-UHFFFAOYSA-N

> <FORMULA>
C17H27N3O3

> <MOLECULAR_WEIGHT>
321.421

> <EXACT_MASS>
321.205241741

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.10721940924509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
0.6559800753333345

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.195844501429713

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.571317478888195

> <JCHEM_PKA_STRONGEST_BASIC>
6.919312946041469

> <JCHEM_POLAR_SURFACE_AREA>
76.04

> <JCHEM_REFRACTIVITY>
92.7373

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

$$$$