Mrv1909 12201918042D          

 58 63  0  0  0  0            999 V2000
   -0.2372    2.1230    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    0.8857    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523    4.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7921    3.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    2.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    2.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -1.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    1.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    0.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -1.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    2.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    1.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -6.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -6.1548    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3477    0.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    0.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326   -3.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    5.5185    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6204   -3.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -5.3014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    6.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653    5.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -3.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031    6.3620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8197   -4.9061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    7.6663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4196    3.4374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5591    4.7649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6661    3.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9516    3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970    5.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    6.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -2.4141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7818    6.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -4.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -1.5891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9060   -4.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -4.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -4.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -1.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1685   -3.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -5.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -4.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -6.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349    6.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -6.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -5.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1183    5.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -3.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1915   -6.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
 28  4  1  1  0  0  0
 29  5  1  1  0  0  0
  6 32  1  0  0  0  0
 36  7  1  6  0  0  0
 39  8  1  1  0  0  0
 10 47  1  0  0  0  0
 43 11  1  6  0  0  0
 14 49  2  0  0  0  0
 15 52  1  0  0  0  0
 18 56  2  0  0  0  0
 30 19  1  6  0  0  0
 19 33  1  0  0  0  0
 19 34  2  0  0  0  0
 20 35  1  0  0  0  0
 20 38  1  0  0  0  0
 20 41  1  0  0  0  0
 21 40  1  0  0  0  0
 21 42  1  0  0  0  0
 21 49  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 33  2  0  0  0  0
 23 53  1  0  0  0  0
 24 41  1  0  0  0  0
 24 56  1  0  0  0  0
 25 50  1  0  0  0  0
 25 53  2  0  0  0  0
 26 52  2  0  0  0  0
 26 56  1  0  0  0  0
 27 50  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 37  1  0  0  0  0
 35 36  1  0  0  0  0
 36 39  1  0  0  0  0
 37 50  1  0  0  0  0
 38 40  2  0  0  0  0
 38 44  1  0  0  0  0
 39 43  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  2  0  0  0  0
 42 52  1  0  0  0  0
 43 47  1  0  0  0  0
 44 46  2  0  0  0  0
 45 48  2  0  0  0  0
 46 48  1  0  0  0  0
 46 54  1  0  0  0  0
 48 55  1  0  0  0  0
 49 51  1  0  0  0  0
 51 57  1  0  0  0  0
 51 58  1  0  0  0  0
M  CHG  2  15  -1  19   1
M  END
> <DATABASE_ID>
DB03531

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(=O)N1C2=C(C=C(C)C(C)=C2)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[N+]2=CN=C3C2=NC=NC3=N)C2=C1C([O-])=NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C31H39N9O16P2/c1-12(2)29(47)40-16-6-14(4)13(3)5-15(16)38(27-21(40)28(46)37-31(48)36-27)7-17(41)22(43)18(42)8-53-57(49,50)56-58(51,52)54-9-19-23(44)24(45)30(55-19)39-11-35-20-25(32)33-10-34-26(20)39/h5-6,10-12,17-19,22-24,30,32,41-45H,7-9H2,1-4H3,(H3-,36,37,46,48,49,50,51,52)/t17-,18+,19+,22-,23+,24+,30+/m0/s1

> <INCHI_KEY>
NQOFHJRBABCNHU-UYOVOMPXSA-N

> <FORMULA>
C31H39N9O16P2

> <MOLECULAR_WEIGHT>
855.6396

> <EXACT_MASS>
855.198999269

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8069747155577356

> <JCHEM_AVERAGE_POLARIZABILITY>
75.9230874029652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4S)-5-[7,8-dimethyl-5-(2-methylpropanoyl)-4-oxido-2-oxo-1H,2H,5H,10H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-6-imino-6H-9lambda5-purin-9-ylium

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-4.471802574972215

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.665106431637041

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8009227983113758

> <JCHEM_PKA_STRONGEST_BASIC>
3.3777354754650606

> <JCHEM_POLAR_SURFACE_AREA>
364.68000000000006

> <JCHEM_REFRACTIVITY>
235.75190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03531

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01389

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Flavin-adenine dinucleotide-N5-isobutyl ketone

$$$$