Mrv1909 11232015402D          

 49 52  0  0  0  0            999 V2000
    0.8007    1.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829    1.6915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1079    1.6915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0391    2.4779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3512    2.4938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7060    2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    2.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    2.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    2.4666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7120    3.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068    3.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948    1.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948    3.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -3.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6365   -3.1529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7052   -2.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3931   -2.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0382   -1.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094   -1.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -2.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880   -2.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -2.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   -1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -3.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527   -3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504   -1.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    0.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -0.4888    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -0.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4948    1.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    1.6854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    1.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400    2.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    1.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029    1.7452    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    0.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    2.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    2.3709    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    1.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    3.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  5  9  1  1  0  0  0
  3 15  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 19 18  1  6  0  0  0
 24 25  1  0  0  0  0
 21 24  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 22 26  1  1  0  0  0
 20 32  1  6  0  0  0
 27 33  2  0  0  0  0
 29 34  2  0  0  0  0
 10 16  2  0  0  0  0
 12 17  2  0  0  0  0
  2  3  1  0  0  0  0
 36 37  1  0  0  0  0
 36 25  1  0  0  0  0
 36 38  2  0  0  0  0
 35 36  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
 40 41  1  0  0  0  0
 40 35  1  0  0  0  0
 40 42  2  0  0  0  0
 39 40  1  0  0  0  0
  2  1  1  6  0  0  0
  7  8  1  0  0  0  0
  4  7  1  1  0  0  0
  9 10  1  0  0  0  0
 44 45  1  0  0  0  0
 44 41  1  0  0  0  0
 44 46  2  0  0  0  0
 43 44  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 47 48  1  0  0  0  0
 47 43  1  0  0  0  0
 47 49  2  0  0  0  0
  8 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15919

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1

> <INCHI_KEY>
NMLMACJWHPHKGR-NCOIDOBVSA-N

> <FORMULA>
C18H26N4O23P4

> <MOLECULAR_WEIGHT>
790.306

> <EXACT_MASS>
789.993831105

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.005824540268191

> <JCHEM_AVERAGE_POLARIZABILITY>
59.63522639264504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-5.322907960333333

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.7292649544715566

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5886861457272994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7872865905572852

> <JCHEM_POLAR_SURFACE_AREA>
393.55

> <JCHEM_REFRACTIVITY>
144.84380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbocysteine lysine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15919

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diquafosol

> <SYNONYMS>
Diquafosol

> <SALTS>
Diquafosol tetrasodium

$$$$