Mrv0541 05041411472D          

 56 60  0  0  1  0            999 V2000
   -9.0788   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3338   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2719   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9748   -2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    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
   -8.7817   -2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853   -1.6065    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
   -5.7568   -0.7995    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
   -6.5773   -0.7133    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
   -9.0367   -3.3793    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
   -6.9129   -1.4670    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
   -9.8437   -3.5508    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
   -7.7198   -1.6385    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
   -5.2048   -0.1865    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
   -6.9898    0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8917   -1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -0.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187   -2.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -1.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -2.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2998   -2.0190    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
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.3110    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4846   -3.9924    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1604   -0.8994    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
   -4.9350   -0.7276    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
   -6.1280   -0.0214    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
   -7.4321   -0.8258    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  1  0  0  0
 11  6  1  1  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 12  2  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24  7  2  0  0  0  0
 24 17  1  0  0  0  0
 25  7  1  0  0  0  0
 25 19  2  0  0  0  0
 26  8  2  0  0  0  0
 26 12  1  0  0  0  0
 27  3  2  0  0  0  0
 27  4  1  0  0  0  0
 20 27  1  1  0  0  0
 28  8  1  0  0  0  0
 28 19  1  0  0  0  0
 21 28  1  1  0  0  0
 13 29  1  6  0  0  0
 14 30  1  6  0  0  0
 15 31  1  6  0  0  0
 39  5  1  0  0  0  0
 40  6  1  0  0  0  0
 41 10  1  0  0  0  0
 41 20  1  0  0  0  0
 42 11  1  0  0  0  0
 42 21  1  0  0  0  0
 16 43  1  6  0  0  0
 45 32  2  0  0  0  0
 45 33  1  0  0  0  0
 45 34  1  0  0  0  0
 45 43  1  0  0  0  0
 46 35  2  0  0  0  0
 46 36  1  0  0  0  0
 46 39  1  0  0  0  0
 46 44  1  0  0  0  0
 47 37  2  0  0  0  0
 47 38  1  0  0  0  0
 47 40  1  0  0  0  0
 47 44  1  0  0  0  0
 48 18  1  0  0  0  0
 10 49  1  6  0  0  0
 11 50  1  6  0  0  0
 13 51  1  1  0  0  0
 14 52  1  1  0  0  0
 15 53  1  1  0  0  0
 16 54  1  1  0  0  0
 20 55  1  6  0  0  0
 21 56  1  6  0  0  0
M  CHG  2  27   1  48  -1
M  END
> <DATABASE_ID>
DB01763

> <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([S-])=N)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(OP(O)(O)=O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
OJNFDOAQUXJWED-NNYOXOHSSA-N

> <FORMULA>
C21H28N7O16P3S

> <MOLECULAR_WEIGHT>
759.471

> <EXACT_MASS>
759.052608109

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.222993511840465

> <JCHEM_AVERAGE_POLARIZABILITY>
64.7985229489544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <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)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium-3-carboximidoyl}sulfanide

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-13.597938521142664

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.9016123686959002

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6549999302483339

> <JCHEM_PKA_STRONGEST_BASIC>
6.128808856432915

> <JCHEM_POLAR_SURFACE_AREA>
345.55000000000007

> <JCHEM_REFRACTIVITY>
170.67559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01763

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03005

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-thionicotinamide-adenine-dinucleotide phosphate

> <SYNONYMS>
TATP

$$$$