Mrv1909 06032022062D          

 25 27  0  0  0  0            999 V2000
   -1.0966    0.4478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8420    0.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7239    1.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -0.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904   -0.5459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1457    1.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    0.2408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9188   -0.5459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6349   -1.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -0.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192    0.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540    0.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -1.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288   -2.1197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -2.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711    0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3885    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1057    0.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.5278    0.0000 C   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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03171

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N6O4S/c1-2-5-25-14-16-12(15)9-13(17-14)20(19-18-9)7-6-8(24-4-3-21)11(23)10(7)22/h7-8,10-11,21-23H,2-6H2,1H3,(H2,15,16,17)/t7-,8+,10+,11-/m1/s1

> <INCHI_KEY>
YTYBSYIHUFBLKV-YKDSUIRESA-N

> <FORMULA>
C14H22N6O4S

> <MOLECULAR_WEIGHT>
370.43

> <EXACT_MASS>
370.142324386

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.914691045716626e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
38.07721901136496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,5S)-3-[7-amino-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.27278141366666697

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.317836380937939

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.942055460186545

> <JCHEM_PKA_STRONGEST_BASIC>
1.312291034740483

> <JCHEM_POLAR_SURFACE_AREA>
152.42999999999998

> <JCHEM_REFRACTIVITY>
104.42919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 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>
DBMET03171

> <NAME>
AR-C133913XX

> <UNII>
LNY396KYTZ

$$$$