
  Mrv0541 02241222222D          

 55 57  0  0  1  0            999 V2000
   25.1021   -1.7452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4347   -1.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8472   -2.5298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7672   -1.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0222   -2.5298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3321   -3.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3564   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0992   -6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6419   -6.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9275   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2130   -6.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6703   -4.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9275   -4.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6703   -3.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414   -3.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9558   -3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3848   -2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6703   -2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0828   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9558   -2.4861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2413   -2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0992   -2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7492   -2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3992   -2.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9242   -1.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9242   -2.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5742   -1.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5742   -2.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9242   -2.0736    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.5742   -2.0736    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.9826   -1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5372   -3.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7122   -4.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3622   -4.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5372   -4.0223    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5372   -4.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8867   -1.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4999   -2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2223   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2143   -1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4999   -2.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0428   -0.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9288   -2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2144   -3.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9288   -2.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6432   -1.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8137   -5.7862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5282   -7.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5282   -6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2426   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9571   -6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3861   -6.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6716   -5.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6716   -4.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 48  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
 48 50  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 54  1  0  0  0  0
 54 53  2  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000228

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1

> <INCHI_KEY>
VNOYUJKHFWYWIR-ITIYDSSPSA-N

> <FORMULA>
C25H40N7O19P3S

> <MOLECULAR_WEIGHT>
867.607

> <EXACT_MASS>
867.131252359

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
76.92357093756196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-4-oxobutanoic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-7.154299561840502

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8298795703228947

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8248680396929595

> <JCHEM_PKA_STRONGEST_BASIC>
4.977992729546613

> <JCHEM_POLAR_SURFACE_AREA>
400.9299999999999

> <JCHEM_REFRACTIVITY>
183.10130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
