Mrv1909 07022018402D          

 51 53  0  0  0  0            999 V2000
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   -0.7291    3.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5488   -5.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    4.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    4.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300   -4.1477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2901   -2.9916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552   -4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -3.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8432    5.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03175

> <DATABASE_NAME>
drugbank

> <SMILES>
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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1

> <INCHI_KEY>
ZSLZBFCDCINBPY-ZSJPKINUSA-N

> <FORMULA>
C23H38N7O17P3S

> <MOLECULAR_WEIGHT>
809.571

> <EXACT_MASS>
809.125773051

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8725582278293837

> <JCHEM_AVERAGE_POLARIZABILITY>
72.07382954822867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-2-({[({[(3R)-3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-6.06573746676507

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9219272969883885

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629539

> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723844

> <JCHEM_POLAR_SURFACE_AREA>
363.63000000000005

> <JCHEM_REFRACTIVITY>
172.208

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl-CoA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03175

> <NAME>
Acetyl Coenzyme A

> <UNII>
76Q83YLO3O

$$$$