
  Mrv0541 02231218562D          

 25 24  0  0  1  0            999 V2000
   25.7860  -18.4221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2121  -17.5971    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.9266  -17.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0701  -15.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7845  -18.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4976  -18.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7996  -16.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6246  -18.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6425  -18.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5004  -17.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7860  -15.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990  -16.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3570  -16.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3555  -17.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0701  -16.7721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6411  -17.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7680  -17.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9430  -16.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7845  -17.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2135  -17.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9280  -16.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6425  -17.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0714  -17.1846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0714  -18.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7860  -16.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 16  1  0  0  0  0
 15  4  1  1  0  0  0
  5 19  2  0  0  0  0
  9 22  2  0  0  0  0
 10 25  1  0  0  0  0
 11 25  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 23 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000259

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1

> <INCHI_KEY>
XQYALQVLCNHCFT-CBAPKCEASA-N

> <FORMULA>
C12H23N2O9PS

> <MOLECULAR_WEIGHT>
402.358

> <EXACT_MASS>
402.086187546

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.24194168432898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{3-[(2R)-2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido]propanamido}-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-1.966908166

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.492691096684799

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7848516255104219

> <JCHEM_PKA_STRONGEST_BASIC>
-3.810580264485595

> <JCHEM_POLAR_SURFACE_AREA>
182.48999999999998

> <JCHEM_REFRACTIVITY>
87.40769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{3-[(2R)-2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido]propanamido}-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
