 
  Mrv0541 07191212442D          
 
 57 59  0  0  1  0            999 V2000
    9.2400  -12.1275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3850  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5300  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2313  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -11.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3763  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0775  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8200  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0863  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9738  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750  -10.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3763  -11.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3763  -12.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -12.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4700  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8088   -9.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6338   -9.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8813   -8.4150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2213   -7.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613   -8.4150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6650   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3138   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1288   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538   -9.8588    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538   -9.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7788   -9.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9538  -10.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -8.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5713   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288   -6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -7.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -8.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -6.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8200   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450   -8.4150    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450   -7.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4700   -8.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6450  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100  -11.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488  -11.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4975  -10.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -12.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 22 28  1  1  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
 39 43  1  0  0  0  0
 26 36  1  6  0  0  0
 27 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 19 48  1  0  0  0  0
  1 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 49 56  2  0  0  0  0
 54 57  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003553

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@H](C(C)(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(=O)NCCC(=O)NCCSC(=O)\C=C\CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4+/t15-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
ZFXICKRXPZTFPB-KCQRSJHASA-N

> <FORMULA>
C27H42N7O19P3S

> <MOLECULAR_WEIGHT>
893.644

> <EXACT_MASS>
893.146902423

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
77.97501569801122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-6-[(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]-6-oxohex-4-enoic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-6.0319843965250115

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
2.667529651022029

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.825063129796769

> <JCHEM_PKA_STRONGEST_BASIC>
5.00883125864133

> <JCHEM_POLAR_SURFACE_AREA>
400.93

> <JCHEM_REFRACTIVITY>
193.39660000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-2,3-didehydroadipoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
