Mrv1909 06032022042D          

 33 37  0  0  0  0            999 V2000
   -1.0924    0.4461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    0.1986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7211    1.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -0.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -0.5438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1451    1.1474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9701   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551    0.2399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9077   -0.5438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6287   -1.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699   -0.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127    0.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    0.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551   -1.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -2.1116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   -2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -0.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2551    0.0151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8230   -0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9744    0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034    0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    2.5240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    1.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 23 16  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET03170

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCSC1=NC2=C(N=NN2[C@@H]2C[C@H](O)[C@@H](O)[C@H]2O)C(N[C@@H]2C[C@H]2C2=CC(F)=C(F)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F2N6O3S/c1-2-5-33-21-25-19(24-13-7-10(13)9-3-4-11(22)12(23)6-9)16-20(26-21)29(28-27-16)14-8-15(30)18(32)17(14)31/h3-4,6,10,13-15,17-18,30-32H,2,5,7-8H2,1H3,(H,24,25,26)/t10-,13+,14+,15-,17-,18+/m0/s1

> <INCHI_KEY>
XYLIQTKEYHWYGG-XUNGLMTJSA-N

> <FORMULA>
C21H24F2N6O3S

> <MOLECULAR_WEIGHT>
478.52

> <EXACT_MASS>
478.159866157

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9369648083968805

> <JCHEM_AVERAGE_POLARIZABILITY>
46.548620156952786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4R)-4-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2,3-triol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.3256433843333344

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.127283229377344

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.91640936078418

> <JCHEM_PKA_STRONGEST_BASIC>
1.1087408151672002

> <JCHEM_POLAR_SURFACE_AREA>
129.21

> <JCHEM_REFRACTIVITY>
131.08969999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4R)-4-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2,3-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03170

> <NAME>
AR-C124910XX

> <UNII>
JTJ345Q434

$$$$