Mrv0541 02231216442D          

 44 46  0  0  1  0            999 V2000
    1.5299    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    1.1057    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6377    0.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    1.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    1.0029    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2400    0.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    0.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111    0.4372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8380   -0.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305   -0.6166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0934    0.0664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9180    0.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869    0.7176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8161    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110   -1.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7035   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305   -2.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481   -2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309   -2.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201   -2.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266   -3.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503   -4.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    0.4886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6916   -0.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    1.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574    0.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    1.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    1.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079    0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5908    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161    1.3629    0.0000 S   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  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  6  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03170

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15+,16-,20+/m0/s1

> <INCHI_KEY>
InChIKey=KDTSHFARGAKYJN-OIODXMIOSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
62.51485809085771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
687.148877955

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H35N7O13P2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-5.907653738485806

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
687.554

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6737055419756293

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8645139120142344

> <JCHEM_PKA_STRONGEST_BASIC>
4.996844040758531

> <JCHEM_POLAR_SURFACE_AREA>
300.0299999999999

> <JCHEM_REFRACTIVITY>
151.8673

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03170

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dephospho Coenzyme A

$$$$