196672
  -OEChem-12271909003D

 47 49  0     1  0  0  0  0  0999 V2000
    3.6909    0.9360   -0.1532 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747    1.9823   -1.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    3.8580    0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    4.1784    1.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    1.4659   -0.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637    1.7801    0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    0.7709   -1.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -1.8632   -1.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    0.3646   -0.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   -1.7459    0.2560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    0.1602   -0.4712 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -0.6166    0.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9652   -2.1295   -0.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -3.8922    0.4849 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468   -3.9975    0.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    2.6669    0.7161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1389    2.9686    0.8972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6307    1.7885   -0.5362 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3603    3.0098   -0.5366 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8503    2.7492   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -0.3221   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.5351    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563   -1.6272    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966   -2.5470    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.8211   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -1.8309   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -3.0624    0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6918   -3.6886    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    2.1966    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282    2.1478    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    2.0762   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    3.9730   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    3.5127   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    2.7583   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980    4.2854   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401    4.1232    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -0.2625    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.6616    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766   -0.5220   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -4.5416    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -4.2064    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -2.7816    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -3.9758   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.9804    1.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -4.5817    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -4.8412    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -3.5888    0.1712 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 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  0  0  0  0
  5 20  1  0  0  0  0
  8 26  2  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 11 21  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 38  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  2  0  0  0  0
 14 24  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 27  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03376

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@@H](C)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/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1

> <INCHI_KEY>
CWWYMWDIYBJVLP-YTMOPEAISA-N

> <FORMULA>
C13H19N7O7S

> <MOLECULAR_WEIGHT>
417.398

> <EXACT_MASS>
417.106666687

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6295719198444667

> <JCHEM_AVERAGE_POLARIZABILITY>
39.511592621995504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.8925242612429716

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.46193427522531

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.723939056067306

> <JCHEM_PKA_STRONGEST_BASIC>
6.755096321459023

> <JCHEM_POLAR_SURFACE_AREA>
217.8

> <JCHEM_REFRACTIVITY>
92.1423

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <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

$$$$