440
  Mrv1909 02242017472D          

 31 32  0  0  0  0            999 V2000
    5.9395    2.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    2.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    2.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816   -2.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -0.7891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   -2.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -2.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398   -0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367   -0.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067   -0.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099   -0.5507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3862   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -1.7627    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5736   -0.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
  8 23  1  0  0  0  0
 23 25  1  0  0  0  0
 29 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
M  STY  2   1 SUP   2 SUP
M  SAL   1  3  22  23  24
M  SBL   1  2  23  24
M  SMT   1 Ac
M  SAP   1  2  23   8  1  23  25  2
M  SAL   2  6  25  26  27  28  29  30
M  SBL   2  2  24  25
M  SMT   2 Cys
M  SAP   2  3  25  23  1  29  31  2  28   0  3
M  END
> <DATABASE_ID>
DBMET03033

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(C1=CN=C(N)N=C1N)[C](C)(=O)N[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N5O6S/c1-19(27,24-11(8-31)17(25)26)14(10-7-22-18(21)23-16(10)20)9-5-12(28-2)15(30-4)13(6-9)29-3/h5-7,11,14,31H,8H2,1-4H3,(H,24,27)(H,25,26)(H4,20,21,22,23)/t11-,14?/m0/s1

> <INCHI_KEY>
PZVPOSYGCYHAFB-ZSOXZCCMSA-N

> <FORMULA>
C19H26N5O6S

> <MOLECULAR_WEIGHT>
452.51

> <EXACT_MASS>
452.160379751

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27839449597571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1-(2,4-diaminopyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)propanoyl]cysteine

> <ALOGPS_LOGP>
0.79

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_POLAR_SURFACE_AREA>
171.90999999999997

> <JCHEM_REFRACTIVITY>
116.9994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(1R,3aS,3bR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03033

> <NAME>
Cα-NAC-TMP

$$$$