Mrv0541 02241203542D          

 27 28  0  0  0  0            999 V2000
   14.7161   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8912   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4788   -9.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8912   -8.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4788   -7.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6538   -7.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2413   -8.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6538   -9.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4164   -8.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039   -7.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039   -9.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8912   -6.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7161   -6.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4788   -6.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1286  -10.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9535  -10.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3660  -11.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1909  -11.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6034  -11.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4283  -11.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408  -11.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4283  -10.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6034  -10.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6656  -11.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3660   -9.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1909   -9.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9535   -9.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012281

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)C(CC1=CC=C(O)C=C1)\N=C\C=C1/CC(NC(=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5-,19-6+

> <INCHI_KEY>
MBFJCQLVRQZZOV-KRDOMJLVSA-N

> <FORMULA>
C18H18N2O7

> <MOLECULAR_WEIGHT>
374.3447

> <EXACT_MASS>
374.11140094

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73508128579728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
-0.2213766370792098

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9333881661825876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6325754153802112

> <JCHEM_PKA_STRONGEST_BASIC>
8.393484982110303

> <JCHEM_POLAR_SURFACE_AREA>
156.51999999999998

> <JCHEM_REFRACTIVITY>
94.91220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-4-[(2E)-2-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012281

> <GENERIC_NAME>
Portulacaxanthin II

$$$$