Mrv0541 05031423282D          

 52 56  0  0  1  0            999 V2000
    1.5873   -8.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -9.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -9.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -8.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353   -8.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -8.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -6.2307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -6.7827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5032   -7.5364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827   -7.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -8.0632    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -7.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -6.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -8.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -4.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -4.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -6.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505   -6.2163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -6.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271   -7.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -8.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
 10  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  1  0  0  0
 13  7  1  1  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24  8  2  0  0  0  0
 24 19  1  0  0  0  0
 25  8  1  0  0  0  0
 25 20  2  0  0  0  0
 26  9  2  0  0  0  0
 26 14  1  0  0  0  0
 27  4  2  0  0  0  0
 27  5  1  0  0  0  0
 21 27  1  1  0  0  0
 28  9  1  0  0  0  0
 28 20  1  0  0  0  0
 22 28  1  1  0  0  0
 29 10  2  0  0  0  0
 15 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 32  1  6  0  0  0
 18 33  1  6  0  0  0
 38  6  1  0  0  0  0
 39  7  1  0  0  0  0
 40 12  1  0  0  0  0
 40 21  1  0  0  0  0
 41 13  1  0  0  0  0
 41 22  1  0  0  0  0
 43 34  2  0  0  0  0
 43 35  1  0  0  0  0
 43 38  1  0  0  0  0
 43 42  1  0  0  0  0
 44 36  2  0  0  0  0
 44 37  1  0  0  0  0
 44 39  1  0  0  0  0
 44 42  1  0  0  0  0
 12 45  1  6  0  0  0
 13 46  1  6  0  0  0
 15 47  1  1  0  0  0
 16 48  1  1  0  0  0
 17 49  1  1  0  0  0
 18 50  1  1  0  0  0
 21 51  1  6  0  0  0
 22 52  1  6  0  0  0
M  CHG  2  27   1  37  -1
M  END
> <DATABASE_ID>
DB03363

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP([O-])(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(=C3)C(C)=O)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1

> <INCHI_KEY>
KPVQNXLUPNWQHM-RBEMOOQDSA-N

> <FORMULA>
C22H28N6O14P2

> <MOLECULAR_WEIGHT>
662.437

> <EXACT_MASS>
662.113872658

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9916949242116524

> <JCHEM_AVERAGE_POLARIZABILITY>
58.97853256460644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-9.254730074790674

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2830185412804496

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8542391603384296

> <JCHEM_PKA_STRONGEST_BASIC>
4.930731180350675

> <JCHEM_POLAR_SURFACE_AREA>
295.07000000000005

> <JCHEM_REFRACTIVITY>
142.19959999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03363

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00368; EXPT02282; DB03969

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Acetylpyridine Adenine Dinucleotide

$$$$