Mrv1909 12271913522D          

 40 43  0  0  0  0            999 V2000
   -0.0868    1.4170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   -0.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715    0.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    1.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    0.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706    2.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967    0.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285    3.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -1.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -2.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    1.9007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285   -2.1526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -3.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    2.8682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    0.3760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9605    1.0426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9628   -0.2921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1763    0.7863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5081    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996   -2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -2.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4285   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    2.0476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3343    1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    2.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    3.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    2.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -3.6457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -3.6457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321    3.1681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4509    3.0770    0.0000 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
 17  3  1  6  0  0  0
 18  4  1  6  0  0  0
  5 21  1  0  0  0  0
  8 28  2  0  0  0  0
  9 35  1  0  0  0  0
 19 10  1  1  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 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 36  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  2  0  0  0  0
 15 25  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 27 16  1  1  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03325

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@H](CC1=CC=C(O)C=C1)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/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1

> <INCHI_KEY>
MJZAZMKENKZBAJ-QTOWJTHWSA-N

> <FORMULA>
C19H23N7O8S

> <MOLECULAR_WEIGHT>
509.493

> <EXACT_MASS>
509.132881437

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7932700448027218

> <JCHEM_AVERAGE_POLARIZABILITY>
49.77519928948747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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]-3-(4-hydroxyphenyl)propan-1-one

> <JCHEM_LOGP>
-2.540553305674857

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504083831546602

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.715525898321397

> <JCHEM_PKA_STRONGEST_BASIC>
6.404502911255659

> <JCHEM_POLAR_SURFACE_AREA>
238.03000000000003

> <JCHEM_REFRACTIVITY>
118.7422

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <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

> <DRUGBANK_ID>
DB03325

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03277

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tyrosyladenylate

> <SYNONYMS>
5'-O-(L-Tyrosylsulfamoyl)adenosine

$$$$