Mrv1909 12081923352D          

 53 58  0  0  0  0            999 V2000
   -0.2372    1.1130    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -0.1244    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    3.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    2.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    1.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -3.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -2.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -0.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    1.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -2.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -0.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -0.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -7.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326   -4.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    4.5084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    5.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653    4.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -4.6616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031    5.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    6.6562    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6204   -6.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -4.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197   -5.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    3.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4196    2.4273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5591    3.7548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6661    2.7629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9516    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    4.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    5.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    5.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -3.4241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9060   -2.5992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6204   -3.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349    5.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -2.1867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9060   -5.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183    4.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -5.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -5.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -4.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -5.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -5.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -6.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -5.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -6.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197   -5.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 27  4  1  1  0  0  0
 28  5  1  1  0  0  0
  6 31  1  0  0  0  0
 35  8  1  6  0  0  0
 36  9  1  1  0  0  0
 10 41  1  0  0  0  0
 39 12  1  6  0  0  0
 16 50  2  0  0  0  0
 17 53  2  0  0  0  0
 29 18  1  6  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 33  2  0  0  0  0
 19 34  1  0  0  0  0
 20 32  2  0  0  0  0
 20 42  1  0  0  0  0
 21 37  1  0  0  0  0
 21 40  1  0  0  0  0
 21 43  1  0  0  0  0
 22 38  1  0  0  0  0
 22 42  2  0  0  0  0
 23 38  1  0  0  0  0
 24 44  1  0  0  0  0
 24 46  2  0  0  0  0
 25 43  2  0  0  0  0
 25 53  1  0  0  0  0
 26 50  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32 34  1  0  0  0  0
 34 38  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 39  1  0  0  0  0
 39 41  1  0  0  0  0
 40 44  2  0  0  0  0
 40 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 48  1  0  0  0  0
 45 47  2  0  0  0  0
 46 50  1  0  0  0  0
 47 49  1  0  0  0  0
 47 51  1  0  0  0  0
 48 49  2  0  0  0  0
 49 52  1  0  0  0  0
M  CHG  1  23   1
M  END
> <DATABASE_ID>
DB02332

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C([NH3+])N=CN=C13)C1=NC(=O)NC(=O)C1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/p+1/t14-,15+,16+,19-,20+,21+,26+/m0/s1

> <INCHI_KEY>
VWWQXMAJTJZDQX-UYBVJOGSSA-O

> <FORMULA>
C27H34N9O15P2

> <MOLECULAR_WEIGHT>
786.5577

> <EXACT_MASS>
786.164959487

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
71.56859674328186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-9H-purin-6-aminium

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-4.775895438276618

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.283015251724023

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8542542653025371

> <JCHEM_PKA_STRONGEST_BASIC>
4.892850601394185

> <JCHEM_POLAR_SURFACE_AREA>
358.03999999999996

> <JCHEM_REFRACTIVITY>
187.6616

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trihydrate zinc

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02332

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01392

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Flavin-N7 protonated-adenine dinucleotide

$$$$