Mrv1718006241813022D          

 44 48  0  0  0  0            999 V2000
    1.5534   -1.9325    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -1.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -2.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   -1.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -1.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6419   -0.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265   -1.5532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6815   -2.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115   -0.8857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7365   -0.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4265   -0.2183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6815    0.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815    1.9011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806    2.8838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.6463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1806    0.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8859   -2.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323   -2.0819    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -1.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -2.8356    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6213   -1.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -1.8957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7569   -2.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -1.0887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6619   -0.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344   -1.0025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4469   -0.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -1.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1770   -1.9277    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.7290   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   -1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950   -1.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8331   -0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7909   -2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -2.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
 23  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  0  0  0  0
 10 11  1  6  0  0  0
 12 10  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  0  0  0  0
 22 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 22 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 24 26  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 31 29  1  0  0  0  0
 35 30  1  0  0  0  0
 31 32  1  6  0  0  0
 33 31  1  0  0  0  0
 33 34  1  6  0  0  0
 35 33  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  0  0  0  0
 44 36  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
M  CHG  2  26  -1  36   1
M  END
> <DATABASE_ID>
DB14128

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP([O-])(=O)OP(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/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
BAWFJGJZGIEFAR-NNYOXOHSSA-N

> <FORMULA>
C21H27N7O14P2

> <MOLECULAR_WEIGHT>
663.4251

> <EXACT_MASS>
663.109121631

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
58.49654791808598

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-11.142539058793623

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.253285435803545

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8566214575503772

> <JCHEM_PKA_STRONGEST_BASIC>
6.395738170777551

> <JCHEM_POLAR_SURFACE_AREA>
322.08000000000004

> <JCHEM_REFRACTIVITY>
151.81179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-(C-hydroxycarbonimidoyl)-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14128

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nadide

> <SYNONYMS>
beta-Diphosphopyridine nucleotide; beta-NAD; beta-NAD+; beta-Nicotinamide adenine dinucleotide; Codehydrase I; Codehydrogenase I; Coenzyme I; Cozymase I; Diphosphopyridine nucleotide; DPN; NAD; NAD+; Nadida; Nadide; Nadidum; Nicotinamide adenine dinucleotide; Nicotinamide dinucleotide; Nicotinamide-adenine dinucleotide; Nicotineamide adenine dinucleotide; Oxidized diphosphopyridine nucleotide; Pyridine, nucleotide diphosphate

> <PRODUCTS>
Bonogen Plus hair care shampoo; Bonogen hair care shampoo; Born Hair

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