Mrv1718001051816282D          

 39 43  0  0  0  0            999 V2000
    0.2184   -0.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    1.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    1.4891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    0.1479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    2.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    2.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    3.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    2.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    4.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    3.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896   -0.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9608   -1.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -1.9392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6310   -1.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8873   -1.9487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2195   -2.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -1.9504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1949   -1.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -2.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953   -3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657   -1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -2.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -2.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -2.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -3.3685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -4.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -2.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -3.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 10 11  1  0  0  0  0
 22 24  1  1  0  0  0
  1  2  2  0  0  0  0
 24 25  2  0  0  0  0
 11 12  1  0  0  0  0
 25 26  1  0  0  0  0
  5  1  1  0  0  0  0
 26 27  2  0  0  0  0
 11 13  2  0  0  0  0
 27 28  1  0  0  0  0
  2  3  1  0  0  0  0
 28 29  2  0  0  0  0
 12 14  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
 14 15  1  0  0  0  0
 18 32  1  1  0  0  0
  3  4  2  0  0  0  0
 32 33  1  0  0  0  0
 16  9  1  1  0  0  0
 20 34  1  1  0  0  0
 16 17  1  0  0  0  0
 19 35  1  1  0  0  0
  6  7  1  0  0  0  0
 33 36  1  0  0  0  0
  7  8  2  0  0  0  0
 36 37  1  0  0  0  0
 17 18  1  0  0  0  0
 36 38  1  0  0  0  0
 18 20  1  0  0  0  0
 36 39  2  0  0  0  0
 19 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05553

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12O[C@@H](O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)N1C=NC2=C1N=CN=C2NC(=O)NCC)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1

> <INCHI_KEY>
NXHAXEBZOXCDKD-XIXRRVGJSA-N

> <FORMULA>
C22H25N6O8P

> <MOLECULAR_WEIGHT>
532.45

> <EXACT_MASS>
532.147148787

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.76303567016377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3aR,4R,6R,6aR)-6-{6-[(ethylcarbamoyl)amino]-9H-purin-9-yl}-2-(2-phenylethenyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.6469463775076424

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.249375850843048

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.178875895616517

> <JCHEM_PKA_STRONGEST_BASIC>
2.2306171450486136

> <JCHEM_POLAR_SURFACE_AREA>
179.17999999999998

> <JCHEM_REFRACTIVITY>
129.75530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3aR,4R,6R,6aR)-6-{6-[(ethylcarbamoyl)amino]purin-9-yl}-2-(2-phenylethenyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05553

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Regrelor

> <SYNONYMS>
Regrelor

> <SALTS>
Regrelor disodium

$$$$