Mrv0541 02231217192D          

 44 48  0  0  1  0            999 V2000
  -12.6566    0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8361    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5006   -0.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3512    1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6868    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2018    2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3814    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0458    1.6209    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -10.5307    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2253    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6733    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9196    1.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2052    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    2.2247    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3637    1.5103    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1887    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617    2.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2247    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7598    1.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039    1.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4502    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.5347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3106    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9751    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7307    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    1.6209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348    2.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    2.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.9917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3928    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8128    0.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1484    0.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  CHG  2   8   1  16  -1
M  END
> <DATABASE_ID>
DB03969

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)C1=CC=C[N+](=C1)[C@@H]1O[C@@H](CO[P@]([O-])(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13-,15-,16-,17+,18+,21+,22+/m0/s1

> <INCHI_KEY>
InChIKey=KPVQNXLUPNWQHM-IYAKUPGSSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.081637132847746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
662.113872658

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H28N6O14P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetyl-1-[(2R,3R,4R,5S)-5-({[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-9.754409364824282

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MASS>
662.437

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.6710243947852463

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574243061209454

> <JCHEM_PKA_STRONGEST_BASIC>
4.996693356082283

> <JCHEM_POLAR_SURFACE_AREA>
295.06999999999994

> <JCHEM_REFRACTIVITY>
142.19960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetyl-1-[(2R,3R,4R,5S)-5-({[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03969

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Acetyl Pyridine Adenine Dinucleotide

$$$$