Mrv1652309042000222D          

 58 60  0  0  1  0            999 V2000
   27.2588   -1.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5913   -1.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0039   -2.2746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.9239   -1.4900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1788   -2.2746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4888   -2.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5131   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2559   -5.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7986   -5.9435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0842   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3697   -5.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8270   -4.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0842   -4.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8270   -3.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3981   -3.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1125   -3.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5415   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4145   -1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8270   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2395   -1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1125   -2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3980   -1.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2559   -1.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9059   -1.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5559   -1.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0809   -0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0809   -2.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7308   -0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7308   -2.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0809   -1.8184    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.7308   -1.8184    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.1393   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6939   -2.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8689   -3.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5189   -3.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6939   -3.7671    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6939   -4.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0434   -1.2351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6566   -1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3790   -0.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3710   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6566   -2.6121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1995   -0.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0855   -1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3711   -3.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0855   -2.6120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7999   -1.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9704   -5.5310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6849   -6.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6849   -5.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3994   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8283   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5428   -6.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5428   -5.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2573   -5.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5263   -6.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1138   -5.9435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.7013   -6.6580    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 57  1  0  0  0  0
 57 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
 57 56  1  1  0  0  0
 57 58  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB030158

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@](O)(CC(O)=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/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1

> <INCHI_KEY>
CABVTRNMFUVUDM-VRHQGPGLSA-N

> <FORMULA>
C27H44N7O20P3S

> <MOLECULAR_WEIGHT>
911.659

> <EXACT_MASS>
911.157467109

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
82.3702140669648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-5-[(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]-3-hydroxy-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-6.406678756765139

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.8977913368307053

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207666712061181

> <JCHEM_PKA_STRONGEST_BASIC>
3.810786962925538

> <JCHEM_POLAR_SURFACE_AREA>
421.1599999999999

> <JCHEM_REFRACTIVITY>
193.70200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HMG-CoA

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030158

> <GENERIC_NAME>
(S)-3-hydroxy-3-methylglutaryl-CoA

$$$$