Mrv2104 06072104223D          

 29 31  0  0  0  0            999 V2000
    4.9960    1.9907   -1.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162    1.8225   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013    1.0875   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439    0.7925    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381   -0.5313    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460   -1.7948   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    1.3652    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -0.5374   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -1.1031   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187   -1.7288    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    0.0900   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849   -0.9796    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.0330   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356   -0.1148    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305   -2.0814    0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8925    1.8210    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387    0.2559   -1.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8319   -1.9496    1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    3.0869    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107   -0.6147   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -2.4561   -0.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -1.1853    1.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010    1.0041    0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -2.4377    2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -1.3736    2.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    3.7734    1.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    3.5387    1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   -0.6104   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7520   -1.4152   -2.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
 15  9  1  6  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  1  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000454

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)[C@H](CC1=CNC2=CC=CC=C12)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C20H19N3O6/c24-18(25)15(9-12-10-22-14-4-2-1-3-13(12)14)21-6-5-11-7-16(19(26)27)23-17(8-11)20(28)29/h1-7,10,15,17,22-23H,8-9H2,(H,24,25)(H,26,27)(H,28,29)/b11-5-,21-6-/t15-,17-/s2

> <INCHI_KEY>
ARKIQAJOXYYWTM-UWHQTMBXNA-N

> <FORMULA>
C20H19N3O6

> <MOLECULAR_WEIGHT>
397.387

> <EXACT_MASS>
397.127385344

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0276802921781094

> <JCHEM_AVERAGE_POLARIZABILITY>
39.39825764588997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
-1.6523942475859137

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6354775092044944

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9130260870974072

> <JCHEM_PKA_STRONGEST_BASIC>
8.691723934680457

> <JCHEM_POLAR_SURFACE_AREA>
152.08

> <JCHEM_REFRACTIVITY>
104.01779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$