Mrv1533006041517132D          
 
 54 56  0  0  1  0            999 V2000
    5.1694  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5984  -12.1275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0274  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7418  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8852  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5997  -11.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0286  -11.7150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7431  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4576  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1720  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840  -10.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563  -12.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142  -12.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0286  -10.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7431  -11.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7431  -12.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9970  -12.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.8220  -12.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9970  -12.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1687   -9.1987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9937   -9.1987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2487   -8.4141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5812   -7.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138   -8.4141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0263   -8.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6838   -9.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4787   -9.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3037   -9.8662    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.3037   -9.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1287   -9.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3037  -10.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9165   -8.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9165   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2019   -6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0585   -7.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0585   -8.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -8.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -6.1051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1944   -8.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0194   -8.4162    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0194   -7.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8444   -8.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0194  -10.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418  -11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385  -10.8902    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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  6  0  0  0
 25 31  1  1  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 42 46  1  0  0  0  0
 29 39  1  6  0  0  0
 30 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 22 51  1  0  0  0  0
  1 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03612

> <DATABASE_NAME>
drugbank

> <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/C25H42N7O18P3S/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/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1

> <INCHI_KEY>
QHHKKMYHDBRONY-RMNRSTNRSA-N

> <FORMULA>
C25H42N7O18P3S

> <MOLECULAR_WEIGHT>
853.62

> <EXACT_MASS>
853.151989708

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.71024493346692

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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-3-{[2-({2-[(3-hydroxybutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-6.088404706832591

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035538370263239

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207476508908789

> <JCHEM_PKA_STRONGEST_BASIC>
4.945907435196925

> <JCHEM_POLAR_SURFACE_AREA>
383.85999999999996

> <JCHEM_REFRACTIVITY>
183.0284

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-(3-hydroxybutyryl)-coa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03612

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00172

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Hydroxybutyryl-Coenzyme A

$$$$