
  Mrv0541 02241222232D          

 54 56  0  0  1  0            999 V2000
   24.8627   -1.5312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1953   -1.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6078   -2.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5278   -1.5312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7828   -2.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0927   -2.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1170   -5.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8598   -5.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4025   -5.9847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6881   -5.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9736   -5.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4309   -4.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6881   -4.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4309   -3.5097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0020   -3.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7164   -3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1454   -2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0184   -1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4309   -1.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8434   -1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7164   -2.2721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0019   -1.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8598   -1.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5098   -1.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1598   -1.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6848   -1.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6848   -2.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3348   -1.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3348   -2.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6848   -1.8596    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.3348   -1.8596    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.7432   -1.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2978   -2.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4728   -3.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1228   -3.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2978   -3.8083    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.2978   -4.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6473   -1.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2605   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9829   -0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9749   -1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2605   -2.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8034   -0.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6894   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9750   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6894   -2.6532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4038   -1.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5743   -5.5722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.0033   -5.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4322   -5.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2888   -5.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2888   -6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7177   -5.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7177   -6.8097    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 51  1  0  0  0  0
 51 49  1  0  0  0  0
 49 53  1  0  0  0  0
 53 50  1  0  0  0  0
 51 52  2  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000397

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1

> <INCHI_KEY>
OJFDKHTZOUZBOS-CITAKDKDSA-N

> <FORMULA>
C25H40N7O18P3S

> <MOLECULAR_WEIGHT>
851.607

> <EXACT_MASS>
851.136337737

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
75.73669807053344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-6.75335690323495

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.83340451643227

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479625944367

> <JCHEM_PKA_STRONGEST_BASIC>
4.946045360882824

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
182.1032

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetoacetyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$
