447378
  -OEChem-01032016453D

 51 54  0     1  0  0  0  0  0999 V2000
   -3.4535   -1.7046   -0.1268 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980   -2.2035   -1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -4.4384    1.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -3.7895    0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -2.0305   -0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719    1.1509   -1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -2.6411    0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922   -1.5959   -1.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149   -0.4033   -0.2782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607    2.5913    1.1643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -0.1503    0.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    1.6190    0.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741    0.1252   -0.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    2.4947   -0.1167 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    4.0361    0.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -3.2078    0.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0351   -2.7094    0.6940 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1145   -3.3195   -0.5416 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9217   -1.8399   -0.5593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3981   -3.2634   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    2.2897    0.7561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9197    3.5253    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    4.4320   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    0.4371   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    3.5173    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    0.3547    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    1.0796   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    1.6846    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    2.7371    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553    1.2226   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546   -2.4536    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -2.1819    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   -4.2430   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -2.0184   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878   -3.3106   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -4.0960   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    2.0970    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    4.0418    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    3.3083   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    4.9120   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    5.2218    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -4.6953    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -3.4056    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    2.9861   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    4.0660    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.7542    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -0.0575    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -0.1182    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    1.0650   -0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.7843    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    4.2195    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 11  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 42  1  0  0  0  0
  4 17  1  0  0  0  0
  4 43  1  0  0  0  0
  5 20  1  0  0  0  0
  6 27  2  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
  9 26  1  0  0  0  0
 10 21  1  0  0  0  0
 10 25  1  0  0  0  0
 10 46  1  0  0  0  0
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 12 28  1  0  0  0  0
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 13 30  1  0  0  0  0
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 18 33  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 21 37  1  0  0  0  0
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 28 29  2  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02510

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](COS(=O)(=O)N([H])C(=O)[C@@H]4CCCN4[H])[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8+,10+,11+,15+/m0/s1

> <INCHI_KEY>
LKVJEMXWEODCAY-JVEUSOJLSA-N

> <FORMULA>
C15H21N7O7S

> <MOLECULAR_WEIGHT>
443.435

> <EXACT_MASS>
443.122316751

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0050719734670204

> <JCHEM_AVERAGE_POLARIZABILITY>
42.80947890877233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.5807335985783575

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.462296310581168

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.706598378164257

> <JCHEM_PKA_STRONGEST_BASIC>
9.396819008166455

> <JCHEM_POLAR_SURFACE_AREA>
203.80999999999997

> <JCHEM_REFRACTIVITY>
99.7093

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$