Mrv2104 06072104223D          

 27 28  0  0  0  0            999 V2000
   -2.7075   -0.4414   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3934    1.1778   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -1.4426   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    0.1898   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.1618    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    1.0251    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    1.9166   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -1.9990    1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -0.1066   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    0.8826   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -0.8225    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0089   -1.1283   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    2.5108    0.2365 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6012   -2.6978    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -0.8186   -0.8232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4753    3.1870    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -4.0170    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    0.0312   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    1.5872    1.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806   -2.1041   -0.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9791   -2.1410   -0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    2.9151    2.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    4.1394    0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495   -4.6602    0.7357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -4.5489    1.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   -0.3982    0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003    1.3412   -0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
 13  7  1  6  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  1  0  0  0
 15 20  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 26  2  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000443

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)[C@H](CC1=CC=C(O)C=C1)N\C=C\C1=CC(=N[C@@H](C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/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/h1-6,8,13,15,19,21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b6-5+/t13-,15-/s2

> <INCHI_KEY>
XZCZKQZHJKYDQW-OPHNTABJNA-N

> <FORMULA>
C18H18N2O7

> <MOLECULAR_WEIGHT>
374.349

> <EXACT_MASS>
374.111400928

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.104638644682499

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96782534737889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-[(1E)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
-1.060203978530946

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2097885920027456

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1149799475698086

> <JCHEM_PKA_STRONGEST_BASIC>
8.844079790648655

> <JCHEM_POLAR_SURFACE_AREA>
156.51999999999998

> <JCHEM_REFRACTIVITY>
93.87829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(1E)-2-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$