Mrv1533005141521392D          

 58 60  0  0  0  0            999 V2000
    6.1771   -7.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -8.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080   -8.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6225   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3370   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0514   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659   -8.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4804   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1948   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093   -8.2369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3382   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0527   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7672   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4817   -8.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1961   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9106   -8.6494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1961   -7.4119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0527   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238   -9.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -7.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -8.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -7.8244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -7.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067   -7.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -7.8244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -7.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -8.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -7.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -8.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -9.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -9.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042  -10.4164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028  -10.2449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2111  -10.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326  -11.2234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8444   -9.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -9.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -7.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774   -8.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -7.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -7.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489   -7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558   -7.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939   -6.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -6.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2349   -6.9291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -8.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -9.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -8.5389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2087   -8.5389    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 17 26  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 49 55  1  0  0  0  0
 55 56  2  0  0  0  0
 47 56  1  0  0  0  0
 32 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  CHG  5  24  -1  40  -1  42  -1  57  -1  58  -1
M  END
> <DATABASE_ID>
CHEM041974

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5

> <INCHI_KEY>
OTEACGAEDCIMBS-UHFFFAOYSA-I

> <FORMULA>
C27H39N7O20P3S

> <MOLECULAR_WEIGHT>
906.62

> <EXACT_MASS>
906.121086751

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
80.0045236202449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-[3-(4-{[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-2-hydroxy-3,3-dimethylbutanamido)propanamido]ethyl}sulfanyl)-4-hydroxy-6-oxohexanoate

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-6.441726098595407

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.901044581545242

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8205143885295345

> <JCHEM_PKA_STRONGEST_BASIC>
4.997962566083324

> <JCHEM_POLAR_SURFACE_AREA>
435.30999999999995

> <JCHEM_REFRACTIVITY>
200.16910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3-{4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-2-hydroxy-3,3-dimethylbutanamido}propanamido)ethyl]sulfanyl}-4-hydroxy-6-oxohexanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-hydroxyadipyl-CoA

$$$$