Mrv1909 12201918342D          

 48 52  0  0  0  0            999 V2000
    3.5439    0.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -0.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0543    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    1.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    0.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -0.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -0.9034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5439    1.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -1.3231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2874   -1.5795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7472    1.6145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    2.8503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303   -1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -2.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -1.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -1.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -1.6146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3574   -0.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -2.0342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1851   -0.7285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5114   -1.4746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9869   -2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.0174    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3275   -1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8288    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    2.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -1.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -2.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -2.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -1.8827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -1.0550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3730   -1.8827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931   -2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288   -1.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -1.6262    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 44  1  6  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  6  0  0  0
 24 25  1  0  0  0  0
 25 28  1  1  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 42  1  0  0  0  0
 37 40  1  0  0  0  0
 38 42  2  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 44 47  1  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  CHG  2  27   1  41  -1
M  END
> <DATABASE_ID>
DB03461

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
XJLXINKUBYWONI-NNYOXOHSSA-N

> <FORMULA>
C21H28N7O17P3

> <MOLECULAR_WEIGHT>
743.405

> <EXACT_MASS>
743.075452041

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.968305745311433

> <JCHEM_AVERAGE_POLARIZABILITY>
62.908792939306814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-10.60990857786625

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.902273308632644

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6629253793951223

> <JCHEM_PKA_STRONGEST_BASIC>
4.866344188636829

> <JCHEM_POLAR_SURFACE_AREA>
367.62000000000006

> <JCHEM_REFRACTIVITY>
151.74810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e+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>
DB03461

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02293

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nicotinamide adenine dinucleotide phosphate

> <SYNONYMS>
Codehydrase II; Codehydrogenase II; Coenzyme II; Triphosphopyridine nucleotide

$$$$