Mrv0541 02231217032D          

 58 61  0  0  1  0            999 V2000
    1.0011    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    1.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    2.0971    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1423    1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173    2.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    2.0971    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7462    1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    2.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    1.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021    1.6846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3884    0.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953    0.6926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6078    1.4071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4283    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558    2.0202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2273    2.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6142    3.3792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    2.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    3.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012    3.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309   -0.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -1.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -0.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085   -2.3447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155   -2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -2.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    1.2721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1281    0.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1294    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5583    1.6846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9873    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9873    2.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7017    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4162    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1307    1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1307    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8452    0.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4162    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7017    0.4471    0.0000 C   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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 17 26  1  1  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
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 50 52  1  0  0  0  0
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 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 52 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03613

> <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]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-20(39)31-9-10-58-12-18(38)16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,19,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,39)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t19-,22+,23-,24-,28+/m0/s1

> <INCHI_KEY>
InChIKey=ZQLMPRRTUJBILA-LDPGJOAVSA-N

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
81.48797954568724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_EXACT_MASS>
901.151987801

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C29H42N7O18P3S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-5.811486851118685

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
901.666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.833404035671704

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479110088249

> <JCHEM_PKA_STRONGEST_BASIC>
4.945371549031859

> <JCHEM_POLAR_SURFACE_AREA>
383.8599999999999

> <JCHEM_REFRACTIVITY>
199.4214

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-({2-[(2-{[2-(4-hydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03613

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxyphenacyl Coenzyme A

$$$$