4195
  -OEChem-02042013523D

 36 36  0     1  0  0  0  0  0999 V2000
    0.4999    0.6269    1.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -2.5355    0.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    1.9223   -0.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067   -0.7490   -0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    1.0875    0.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350    0.2337   -0.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700    0.0278    0.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9730   -0.1533    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.9042   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -1.4258    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    0.9741    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    0.8246   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -1.5752   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -0.4501   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.2390   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.6523    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -3.7971    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    3.1935   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -0.9362    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    1.9148   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.4645   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.9448    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    1.8711    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933   -2.5343   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -0.5717   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    0.7495    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    0.1709    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110    1.7367    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326   -3.9163   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201   -3.9933    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -4.5584    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838    3.3209    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776    3.9442   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884    3.3949   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086    0.6616   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935   -0.7746   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00211

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)

> <INCHI_KEY>
PTKSEFOSCHHMPD-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O4

> <MOLECULAR_WEIGHT>
254.2823

> <EXACT_MASS>
254.126657074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9323533317831755

> <JCHEM_AVERAGE_POLARIZABILITY>
26.649608171336034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]acetamide

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.9519464609999999

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.25703281593573

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.765053491042249

> <JCHEM_PKA_STRONGEST_BASIC>
8.139313298334233

> <JCHEM_POLAR_SURFACE_AREA>
93.80999999999999

> <JCHEM_REFRACTIVITY>
66.22380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(piperazin-1-yl)-1,2-benzothiazole

> <JCHEM_VEBER_RULE>
0

$$$$