78358176
  -OEChem-06032018063D

 47 49  0     1  0  0  0  0  0999 V2000
    2.8996   -0.3338   -1.1449 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -2.2796    0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402    0.2556   -1.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620   -1.8567    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.2140   -1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    1.6218    0.4525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    2.8755    0.7256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    3.6921    0.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    0.5526   -0.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.2160   -0.6552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318    4.5537   -0.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    0.4516    0.6093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6910   -0.3175   -0.7051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0494   -1.9628    0.8974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9960   -0.6134    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -1.7436   -0.2600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2218    1.6042    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -3.6687    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    2.9328    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -3.9406   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    3.2289   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    0.9595   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514   -0.7951    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706   -1.9118    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128   -2.3067    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    0.9074    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -0.3187   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -2.7373    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -0.4050    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.6225    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -2.4343   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -0.3251   -2.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872   -2.7690    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -4.2403    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -3.9801   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -3.6015    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -5.0065   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    5.3097    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    4.7416   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -3.3956   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -1.1207    1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344    0.0870    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -2.7957   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -1.5919   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8346   -1.4572    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604   -2.6658    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0413   -3.1083    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 17  2  0  0  0  0
  9 22  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
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 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 26  1  0  0  0  0
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 13 27  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
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 19 21  2  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
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 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03171

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YTYBSYIHUFBLKV-YKDSUIRESA-N/SDF?record_type=3d

> <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

$$$$