Mrv1909 05201914462D          

 47 51  0  0  1  0            999 V2000
   -4.5672    0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3122    1.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8643    1.8107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6927    2.6177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9391    2.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    2.4683    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867    3.1358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    4.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    5.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    5.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    5.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    6.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440    6.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    7.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072    3.0302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4934    3.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260    4.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203    2.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847    1.7245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0972    1.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0972   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3347   -1.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3347    0.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222    1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3347    1.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  1  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 26  1  0  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  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 39 38  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15063

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@H](C[C@@H]2O)N2C=NC3=C2N=CN=C3N)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1

> <INCHI_KEY>
CJCYTUJOSMYXLE-JDLSZIHUSA-N

> <FORMULA>
C25H34N7O13PS

> <MOLECULAR_WEIGHT>
703.62

> <EXACT_MASS>
703.167292355

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.94001332956489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4R,5R)-4-[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}[({[(propan-2-yloxy)carbonyl]oxy}methyl)sulfanyl]phosphoryl)oxy]-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.2678248200000006

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.883896547439432

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.70130570996574

> <JCHEM_PKA_STRONGEST_BASIC>
3.9584797647155163

> <JCHEM_POLAR_SURFACE_AREA>
258.23999999999995

> <JCHEM_REFRACTIVITY>
158.25230000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15063

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Inarigivir soproxil

> <SYNONYMS>
Inarigivir soproxil

$$$$