
  Mrv0541 08141218152D          

 32 31  0  0  0  0            999 V2000
   -2.9739    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    5.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096    1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    2.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    4.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -0.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    4.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    0.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    0.5732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    3.2483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    1.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    4.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    1.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    3.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    2.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  4  0  0  0
 21 13  2  0  0  0  0
 22 11  1  4  0  0  0
 22 14  2  0  0  0  0
 23 12  1  4  0  0  0
 23 15  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 16  1  0  0  0  0
 29 17  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  2  0  0  0  0
 32 18  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001648

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(N)C(O)=NC(CCCC(N=C(O)CCC(N=C(O)C(C)N)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H31N5O9/c1-8(19)14(25)22-11(17(29)30)5-3-4-10(16(27)28)21-13(24)7-6-12(18(31)32)23-15(26)9(2)20/h8-12H,3-7,19-20H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)(H,29,30)(H,31,32)

> <INCHI_KEY>
BAPAFFOXTCMVCC-UHFFFAOYSA-N

> <FORMULA>
C18H31N5O9

> <MOLECULAR_WEIGHT>
461.4668

> <EXACT_MASS>
461.212177615

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
45.0431243551363

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]-6-({4-[(2-amino-1-hydroxypropylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)heptanedioic acid

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-5.385807097803777

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6477938041871503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0855649924418325

> <JCHEM_PKA_STRONGEST_BASIC>
9.872273053982102

> <JCHEM_POLAR_SURFACE_AREA>
261.71

> <JCHEM_REFRACTIVITY>
107.88709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]-6-({4-[(2-amino-1-hydroxypropylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)heptanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
