Mrv1909 11101919542D          

 45 48  0  0  0  0            999 V2000
   -2.6651    0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -3.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    1.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8477    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -3.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    0.7391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9996   -2.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910   -0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -0.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673    0.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009   -0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    1.0367    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -1.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    3.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501    0.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.0635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0872   -0.2794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2419    1.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547    2.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281   -1.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -0.2758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7010   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456    0.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    3.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    1.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303    0.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    0.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    3.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    1.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -1.0644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2240    1.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -1.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    0.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -1.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
  9 27  1  0  0  0  0
  6 42  1  6  0  0  0
  6  1  1  0  0  0  0
 41 28  1  1  0  0  0
 11  6  1  0  0  0  0
 30  2  1  0  0  0  0
 23 16  1  0  0  0  0
 36  7  2  0  0  0  0
  9 20  1  0  0  0  0
 31 37  1  0  0  0  0
 36 30  1  0  0  0  0
 26 15  1  0  0  0  0
 22 32  1  0  0  0  0
 17 33  2  0  0  0  0
 37 17  1  0  0  0  0
 18 12  2  0  0  0  0
 16  4  1  0  0  0  0
 38 18  1  0  0  0  0
 41 29  1  0  0  0  0
 29 13  1  0  0  0  0
 32 38  2  0  0  0  0
 20 34  2  0  0  0  0
 25 24  1  0  0  0  0
 29 44  1  0  0  0  0
  1 10  2  0  0  0  0
 24 43  1  6  0  0  0
 44 25  1  0  0  0  0
 19 41  1  0  0  0  0
 21 31  2  0  0  0  0
 24 41  1  0  0  0  0
 20 37  1  0  0  0  0
 25 39  1  1  0  0  0
 29 31  1  1  0  0  0
 34 21  1  0  0  0  0
 16  8  1  0  0  0  0
 26 14  1  0  0  0  0
 15 11  1  1  0  0  0
 15 40  2  0  0  0  0
 43 36  1  0  0  0  0
 33  3  1  0  0  0  0
 14 22  2  0  0  0  0
 39 35  1  0  0  0  0
  1 23  1  0  0  0  0
 30  5  1  0  0  0  0
  3  9  2  0  0  0  0
 35 15  1  0  0  0  0
 13 45  3  0  0  0  0
M  END
> <DATABASE_ID>
DB15222

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(C2=CC=C3N2N=CN=C3N)[C@](C)(O)[C@@H]1OC(=O)C(C)C)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H37N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,38H,14H2,1-6H3,(H,34,39)(H2,31,32,33)/t19-,22+,24+,28+,29-,45-/m0/s1

> <INCHI_KEY>
YAAQYJCOIFNMKX-RSTNYOGXSA-N

> <FORMULA>
C29H37N6O9P

> <MOLECULAR_WEIGHT>
644.622

> <EXACT_MASS>
644.235963793

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.48181691904461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-4-hydroxy-4-methyl-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.463254145333334

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.403378379409082

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.80136686570788

> <JCHEM_PKA_STRONGEST_BASIC>
8.351513941578245

> <JCHEM_POLAR_SURFACE_AREA>
215.60999999999999

> <JCHEM_REFRACTIVITY>
181.63590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-3,4-dihydroxy-5-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}pyrrolidin-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15222

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GS-6620

$$$$