445439
  -OEChem-12271908583D

 51 53  0     1  0  0  0  0  0999 V2000
    3.2012   -1.3970   -1.3372 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -1.3517    0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5645   -2.9459   -0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -4.0965    1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -1.7046   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -0.6255   -2.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -2.6435   -1.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054    0.5165    2.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218    1.6780   -1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -0.0335    0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    1.8412   -1.1294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307    0.2656    0.9778 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -0.3854   -0.4822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255    2.3613    0.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795    3.8743   -1.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5700    2.9977   -0.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2241   -2.5148   -0.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2253   -3.5321    0.2703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9305   -1.3214    0.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0076   -2.6659    0.5767 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9385   -2.5316   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    0.6409    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    0.7292   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446    1.7989   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243    2.6763   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991    1.7013    0.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5104    1.1927    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.0449   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    1.8280    1.8432 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5136    2.6026    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -2.2767   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288   -4.3540   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476   -1.3926    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420   -3.0218    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -2.0689   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -3.5156   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -3.7613   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -4.5557    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269    0.4278   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.8505    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    1.0822    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4081    0.9726    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    2.3012    2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592    4.1113   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771    4.4951   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    3.6278    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445    2.6550    3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    2.1053    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300    3.5739   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    3.5045    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    0.1226    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 21  1  0  0  0  0
  8 29  1  0  0  0  0
  8 51  1  0  0  0  0
  9 28  2  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 22  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 40  1  0  0  0  0
 14 25  1  0  0  0  0
 14 27  2  0  0  0  0
 15 25  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 26  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 29 30  1  0  0  0  0
 29 43  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03355

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@@H]([C@@H](C)O)C(=O)N([H])S(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N=CN=C12)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N7O8S/c1-5(22)7(15)13(25)20-30(26,27)28-2-6-9(23)10(24)14(29-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6-,7+,9-,10-,14-/m1/s1

> <INCHI_KEY>
UPVAPSGKXAAHBG-CKTDUXNWSA-N

> <FORMULA>
C14H21N7O8S

> <MOLECULAR_WEIGHT>
447.424

> <EXACT_MASS>
447.117231373

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8269234780144468

> <JCHEM_AVERAGE_POLARIZABILITY>
42.30940997784593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-hydroxybutan-1-one

> <JCHEM_LOGP>
-4.523936465976112

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.459801168904475

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6862262248359716

> <JCHEM_PKA_STRONGEST_BASIC>
6.298242828956632

> <JCHEM_POLAR_SURFACE_AREA>
238.03000000000003

> <JCHEM_REFRACTIVITY>
98.10480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$