Mrv1909 01072022272D          

 44 48  0  0  0  0            999 V2000
    0.5757    1.2039    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -1.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    3.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    1.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    0.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -0.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    1.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   -2.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    1.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    5.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -5.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    4.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -3.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    3.7454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -2.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -4.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    4.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -4.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -2.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    2.6011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5297   -0.9785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3139   -1.2348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6956    2.5135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3125   -2.0599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5274   -2.3134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7050    3.4085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0325    3.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2761   -0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    3.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    3.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -4.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -4.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5543    4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -2.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    5.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -2.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961   -3.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  6  0  0  0
  1 11  2  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
 22  4  1  1  0  0  0
  5 30  1  0  0  0  0
 24  6  1  1  0  0  0
 25  7  1  1  0  0  0
 26  8  1  1  0  0  0
  9 31  1  0  0  0  0
 12 34  2  0  0  0  0
 13 38  2  0  0  0  0
 14 39  2  0  0  0  0
 27 15  1  6  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 28 16  1  6  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 32  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 33  2  0  0  0  0
 18 36  1  0  0  0  0
 19 34  1  0  0  0  0
 19 39  1  0  0  0  0
 19 42  1  0  0  0  0
 20 38  1  0  0  0  0
 20 40  2  0  0  0  0
 21 40  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  6  0  0  0
 24 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 29 31  1  6  0  0  0
 32 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04514

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(C=N2)[C@@H]1O[C@H](COP(O)(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2N2C=CC(=O)N([H])C2=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-27)37-17(13)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1

> <INCHI_KEY>
DFYLLEBFVZTKHD-VMIOUTBZSA-N

> <FORMULA>
C19H24N7O13P

> <MOLECULAR_WEIGHT>
589.4067

> <EXACT_MASS>
589.116970401

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0019378561712042

> <JCHEM_AVERAGE_POLARIZABILITY>
51.14386105586462

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R,3R,4R,5R)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-4.309657553875612

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.698115255584291

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.78093653773639

> <JCHEM_PKA_STRONGEST_BASIC>
2.8707879129652234

> <JCHEM_POLAR_SURFACE_AREA>
289.84999999999997

> <JCHEM_REFRACTIVITY>
123.84719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N''-(4-chlorophenyl)-N-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04514

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03158

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridylyl-2'-5'-phospho-guanosine

$$$$