65782
  -OEChem-10061700213D

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   -0.5788    3.8879    0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -1.5002    1.7009 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5207   -2.4328    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    2.3206   -0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -0.6436   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -0.7081    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    0.1649    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7701   -1.8511    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9337    5.0270    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    3.0253   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -0.2997    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    2.4947    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    3.8164    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13412

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCOC(=O)CCC(=O)OCC1=C(CO)C(O)=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O6/c1-11-16(22)13(9-19)12(8-17-11)10-24-15(21)5-4-14(20)23-7-6-18(2)3/h8,19,22H,4-7,9-10H2,1-3H3

> <INCHI_KEY>
KTOAWCPDBUCJED-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O6

> <MOLECULAR_WEIGHT>
340.376

> <EXACT_MASS>
340.163436501

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.64807415074792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(dimethylamino)ethyl] 4-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl butanedioate

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.7614720770978052

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.838285786874597

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.438014180902908

> <JCHEM_PKA_STRONGEST_BASIC>
8.375096379918821

> <JCHEM_POLAR_SURFACE_AREA>
109.19

> <JCHEM_REFRACTIVITY>
86.9383

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pirisudanolum

> <JCHEM_VEBER_RULE>
0

$$$$