Mrv0541 04091516592D          

 55 57  0  0  1  0            999 V2000
   -7.1960    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6085    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6085   -6.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960   -2.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9085   -7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4335   -6.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6085   -3.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3210   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    3.4835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1960   -5.8046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0835   -7.9480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6085   -2.2322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8460   -7.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960   -4.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    4.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335    4.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6085   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710    5.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710   -5.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6710   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4335   -2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335    6.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210    7.0558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    2.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210    4.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6085   -5.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6710   -7.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960   -1.5177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210    5.6269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    6.3413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710    4.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4335   -7.9480    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.3710   -4.3756    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -12.5585   -9.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5585   -7.9480    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.4335   -0.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960    5.6269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.9585   -5.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585   -6.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0835   -9.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8460   -1.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8460   -2.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835    3.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7835   -6.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4960   -8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0210   -2.9467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 14  2  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16 12  1  6  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19  7  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 24 23  2  0  0  0  0
 25 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 31 30  2  0  0  0  0
 32 12  1  0  0  0  0
 32 15  1  0  0  0  0
 33 13  1  0  0  0  0
 33 24  1  0  0  0  0
 17 34  1  1  0  0  0
 34 21  2  0  0  0  0
 18 35  1  1  0  0  0
 35 20  2  0  0  0  0
 19 36  1  6  0  0  0
 36 25  1  0  0  0  0
 37 24  1  0  0  0  0
 37 30  1  0  0  0  0
 38 26  2  0  0  0  0
 38 30  1  0  0  0  0
 39  1  1  0  0  0  0
 39 16  1  0  0  0  0
 39 23  1  0  0  0  0
 20 40  1  4  0  0  0
 21 41  1  4  0  0  0
 42 22  2  0  0  0  0
 43 22  1  0  0  0  0
 44 25  2  0  0  0  0
 45 26  1  0  0  0  0
 46 27  2  0  0  0  0
 47 27  1  0  0  0  0
 48 28  2  0  0  0  0
 49 28  1  0  0  0  0
 50 29  2  0  0  0  0
 51 29  1  0  0  0  0
 16 52  1  1  0  0  0
 17 53  1  1  0  0  0
 18 54  1  1  0  0  0
 19 55  1  6  0  0  0
M  CHG  4  40  -1  41  -1  43  -1  45  -1
M  END
> <DATABASE_ID>
M2MDB006316

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](CCC([O-])=N[C@@]([H])(CCC([O-])=N[C@@]([H])(CCC([O-])=O)C(O)=O)C(O)=O)(NC(=O)C1=CC=C(NC[C@@]2([H])CNC3=C(N2C)C([O-])=NC(=N)N3)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/p-4/t16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
HVRNKDVLFAVCJF-VJANTYMQSA-J

> <FORMULA>
C30H35N9O12

> <MOLECULAR_WEIGHT>
713.663

> <EXACT_MASS>
713.242711923

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
69.36215538757513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-carboxy-4-{[(4S)-4-carboxy-4-{[(4S)-4-carboxy-4-{[4-({[(6S)-2-imino-5-methyl-4-oxido-1,2,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-1-oxidobutylidene]amino}-1-oxidobutylidene]amino}butanoate

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-2.674465492198029

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.80687895417836

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3316775730395864

> <JCHEM_PKA_STRONGEST_BASIC>
15.00000002123984

> <JCHEM_POLAR_SURFACE_AREA>
350.57

> <JCHEM_REFRACTIVITY>
237.40280000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-carboxy-4-{[(4S)-4-carboxy-4-{[(4S)-4-carboxy-4-{[4-({[(6S)-2-imino-5-methyl-4-oxido-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}-1-oxidobutylidene]amino}-1-oxidobutylidene]amino}butanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24199

> <GENERIC_NAME>
N5-methyl--tetrahydropteroyl tri-L-glutamate

$$$$