Mrv1909 12201918292D          

 58 63  0  0  0  0            999 V2000
    0.4609    2.2614    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.0239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    3.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    5.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    2.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -2.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -1.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    0.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    2.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754   -1.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    1.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    1.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    1.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -6.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313   -3.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    4.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3063    3.5606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576    5.5334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -3.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9790    5.6803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8169    4.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -5.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -3.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709   -3.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184   -4.7683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    4.9035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0542    4.7320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2737    4.1890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9679    3.9115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2534    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    4.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5036    3.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    4.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -2.2761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6044   -1.4510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3189   -2.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -1.0385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0638    4.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333   -3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259    6.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -4.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333   -4.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -3.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -4.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -5.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709   -5.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -5.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184   -3.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -3.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2313    4.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695    4.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9604   -5.0258    0.0000 H   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  1  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  1  0  0  0
  2 15  2  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
 28  4  1  6  0  0  0
 29  5  1  6  0  0  0
  6 32  1  0  0  0  0
 36  8  1  6  0  0  0
 37  9  1  1  0  0  0
 10 42  1  0  0  0  0
 39 12  1  6  0  0  0
 16 51  2  0  0  0  0
 17 53  2  0  0  0  0
 30 18  1  1  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 34  2  0  0  0  0
 19 35  1  0  0  0  0
 20 33  2  0  0  0  0
 20 44  1  0  0  0  0
 21 38  1  0  0  0  0
 21 41  1  0  0  0  0
 21 43  1  0  0  0  0
 22 40  1  0  0  0  0
 22 44  2  0  0  0  0
 23 40  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 45  1  0  0  0  0
 24 47  2  0  0  0  0
 25 48  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 43  2  0  0  0  0
 26 53  1  0  0  0  0
 27 51  1  0  0  0  0
 27 53  1  0  0  0  0
 27 58  1  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  1  0  0  0
 33 35  1  0  0  0  0
 35 40  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 42  1  0  0  0  0
 41 45  2  0  0  0  0
 41 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 50  1  0  0  0  0
 46 48  2  0  0  0  0
 47 51  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03482

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN4C5=C(C=C(C)C(=C5)N(C)C)N=C5C(=O)N([H])C(=O)N=C45)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16+,17+,20-,21+,22+,27+/m0/s1

> <INCHI_KEY>
UXOZEHHQWXVTPI-MZWSMYJRSA-N

> <FORMULA>
C28H36N10O15P2

> <MOLECULAR_WEIGHT>
814.591

> <EXACT_MASS>
814.183683556

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9048572243137762

> <JCHEM_AVERAGE_POLARIZABILITY>
74.30989204638945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-6.064311543274814

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.254854593643162

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8567354471829771

> <JCHEM_PKA_STRONGEST_BASIC>
4.950532902560913

> <JCHEM_POLAR_SURFACE_AREA>
359.65999999999997

> <JCHEM_REFRACTIVITY>
186.81819999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e+00 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>
DB03482

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02776

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-demethyl-8-dimethylamino-flavin-adenine-dinucleotide

$$$$