Mrv0541 10231218252D          

 36 37  0  0  0  0            999 V2000
    6.1671    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526    1.4593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8816    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227    0.5780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6310    0.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0364    1.3984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5556    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    2.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    0.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382    1.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    0.7693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    1.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816    2.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    0.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -0.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237    2.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382    2.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671    2.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    2.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    1.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    2.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1792    0.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    1.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    1.6955    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671    1.8718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -0.4648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    1.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351    2.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
  8 13  1  1  0  0  0
 14  9  1  0  0  0  0
 15  2  2  0  0  0  0
 15  5  1  0  0  0  0
  3 16  1  1  0  0  0
 16 10  2  0  0  0  0
 17  2  1  0  0  0  0
 17  9  1  0  0  0  0
 17 11  1  0  0  0  0
 18  4  2  0  0  0  0
 19  4  1  0  0  0  0
  6 20  1  6  0  0  0
  7 21  1  6  0  0  0
 10 22  1  4  0  0  0
 23 12  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 29  8  1  0  0  0  0
 29 11  1  0  0  0  0
 30 13  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  2  0  0  0  0
  3 31  1  1  0  0  0
  6 32  1  1  0  0  0
  7 33  1  1  0  0  0
  8 34  1  6  0  0  0
 35 11  1  0  0  0  0
 36 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000186

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](CC(O)=O)(N=C(O)C1=C(N)N(C=N1)C1([H])O[C@]([H])(C([H])(O)P(O)(O)=O)[C@@]([H])(O)[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N4O12P/c14-9-5(10(22)16-3(12(23)24)1-4(18)19)15-2-17(9)11-7(21)6(20)8(29-11)13(25)30(26,27)28/h2-3,6-8,11,13,20-21,25H,1,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,26,27,28)/t3-,6-,7+,8-,11?,13?/m0/s1

> <INCHI_KEY>
NEGLHOTZLJCFPI-VZWWQWQNSA-N

> <FORMULA>
C13H19N4O12P

> <MOLECULAR_WEIGHT>
454.2833

> <EXACT_MASS>
454.073708604

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80667993009794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[({5-amino-1-[(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolan-2-yl]-1H-imidazol-4-yl}(hydroxy)methylidene)amino]butanedioic acid

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-5.9036841150156745

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0808309402252867

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2465912263192598

> <JCHEM_PKA_STRONGEST_BASIC>
7.076424564003634

> <JCHEM_POLAR_SURFACE_AREA>
278.47999999999996

> <JCHEM_REFRACTIVITY>
90.71289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[({5-amino-1-[(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolan-2-yl]imidazol-4-yl}(hydroxy)methylidene)amino]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB00797

> <GENERIC_NAME>
SAICAR

$$$$