Mrv1909 01032021452D          

 34 37  0  0  0  0            999 V2000
    0.9911    1.6769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    0.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    1.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    2.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    2.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    2.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -2.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -0.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -1.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -3.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    1.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3689    0.6359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0986    1.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8852   -0.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4302    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    2.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0822    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    3.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598   -1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6365   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    1.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -3.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -3.3862    0.0000 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
 16  3  1  6  0  0  0
 17  4  1  6  0  0  0
  5 20  1  0  0  0  0
  6 27  2  0  0  0  0
 19  9  1  1  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 31  1  0  0  0  0
 11 27  1  0  0  0  0
 11 32  1  0  0  0  0
 12 26  2  0  0  0  0
 12 28  1  0  0  0  0
 13 24  2  0  0  0  0
 13 30  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  2  0  0  0  0
 15 29  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 27  1  6  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02510

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02510

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02481

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-O-(L-Prolylsulfamoyl)adenosine

$$$$