5288082
  -OEChem-10051721073D

 37 37  0     0  0  0  0  0  0999 V2000
    0.7373   -2.0112    1.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3883   -0.1099   -0.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    0.6045    1.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    0.0530   -0.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    0.1227    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    1.1974   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -1.1686    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -0.9840    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    1.2985   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    0.2608    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774   -0.9150    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975    2.1829    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -2.1480   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    1.3675   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    0.3583    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    0.0574   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.3911   -1.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551    0.2248    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    1.6740   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114    0.8701   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -1.6154    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858   -0.9447    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.9226    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    2.1917   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639    1.7103    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    2.5850    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9872    3.0277    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973   -1.7134   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -2.4504   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773   -3.0534   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    2.2913   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    0.6901    1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -1.8285    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    0.3146   -2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -1.3808   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -0.4645   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312   -0.0087   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  1  0  0  0  0
  2 37  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07668

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C1=CC(O)=C(\C=C(/C)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+

> <INCHI_KEY>
JAEWDFYDSACHDN-CSKARUKUSA-N

> <FORMULA>
C14H19NO3

> <MOLECULAR_WEIGHT>
249.3056

> <EXACT_MASS>
249.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9963496083838187

> <JCHEM_AVERAGE_POLARIZABILITY>
27.910536336369184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
1.9000443973370948

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.471674995534643

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6572485406795643

> <JCHEM_PKA_STRONGEST_BASIC>
4.8198434527018446

> <JCHEM_POLAR_SURFACE_AREA>
60.769999999999996

> <JCHEM_REFRACTIVITY>
73.32370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$