Mrv1909 12271913412D          

 58 62  0  0  0  0            999 V2000
   -3.5014    1.0048    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    1.5923    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    1.1517    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    1.4455    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    1.2986    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5924   -0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6861   -0.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6286    1.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    3.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697    0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518    2.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    1.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3658    1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177    0.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    1.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851    1.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8431    2.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    2.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    0.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    1.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    1.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    0.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    2.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751    0.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    1.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336   -1.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    2.6319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336   -2.8161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1287   -1.3273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    1.9153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8431   -2.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1287   -3.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8612   -0.0360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3751    0.6305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3774   -0.7042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5909    0.3741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2745    3.0480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2731    2.2230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0596    3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5433    2.6333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9227    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142   -1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -2.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4142   -2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820    3.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6069    3.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1287   -2.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0182    2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8431   -1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206    4.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    1.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6857   -4.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5716   -4.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  1  0  0  0
  1 17  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  6  0  0  0
  2 20  2  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  1  0  0  0
  3 24  2  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  6  0  0  0
  4 26  2  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 27  1  6  0  0  0
  5 28  2  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 41  1  0  0  0  0
  7 43  1  0  0  0  0
 36  8  1  6  0  0  0
 37  9  1  6  0  0  0
 40 10  1  1  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 14 50  2  0  0  0  0
 19 53  2  0  0  0  0
 38 29  1  1  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 43 30  1  6  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 47  2  0  0  0  0
 31 48  1  0  0  0  0
 32 46  2  0  0  0  0
 32 54  1  0  0  0  0
 33 50  1  0  0  0  0
 33 53  1  0  0  0  0
 33 56  1  0  0  0  0
 34 52  1  0  0  0  0
 34 54  2  0  0  0  0
 35 52  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 44  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 45  1  6  0  0  0
 42 43  1  0  0  0  0
 46 48  1  0  0  0  0
 48 52  2  0  0  0  0
 49 51  2  0  0  0  0
 51 53  1  0  0  0  0
 51 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03280

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H](C[C@@H]4O)N4C=C(C)C(=O)N([H])C4=O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12+,14+,15+,19+/m0/s1

> <INCHI_KEY>
JCFDSPQTEMXXLO-SLFMBYJQSA-N

> <FORMULA>
C20H30N7O23P5

> <MOLECULAR_WEIGHT>
891.3541

> <EXACT_MASS>
891.008112861

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.992607921670532

> <JCHEM_AVERAGE_POLARIZABILITY>
68.29602779734904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)({[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy})phosphinic acid

> <JCHEM_LOGP>
-6.272391031500802

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-5

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
0.40756285305273

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2311523608621438

> <JCHEM_PKA_STRONGEST_BASIC>
4.934788095535239

> <JCHEM_POLAR_SURFACE_AREA>
440.0599999999999

> <JCHEM_REFRACTIVITY>
169.1931

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <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>
DB03280

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02996

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
p1-(5'-adenosyl)p5-(5'-thymidyl)pentaphosphate

$$$$