Mrv1909 01272020372D          

 35 36  0  0  0  0            999 V2000
    1.8857    0.3392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2979   -0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7115    0.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982    1.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232    1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -0.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    1.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    1.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    1.1241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274    0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    2.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    0.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.7225    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -1.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -0.7248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -1.5190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6691   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040   -1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -2.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883   -1.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8848   -1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -0.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -1.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  1  1  0  0  0  0
  1  4  1  0  0  0  0
  4  9  2  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 10 20  1  0  0  0  0
 23 25  1  0  0  0  0
 25  8  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB05518

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NP(=O)(N[C@@]([H])(C)C(=O)OCC)C1=CC=C(O1)C1=C(CC(C)C)SC(N)=N1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N4O6PS/c1-7-29-19(26)13(5)24-32(28,25-14(6)20(27)30-8-2)17-10-9-15(31-17)18-16(11-12(3)4)33-21(22)23-18/h9-10,12-14H,7-8,11H2,1-6H3,(H2,22,23)(H2,24,25,28)/t13-,14-/m0/s1

> <INCHI_KEY>
BYKBUQDQTLDNLE-KBPBESRZSA-N

> <FORMULA>
C21H33N4O6PS

> <MOLECULAR_WEIGHT>
500.55

> <EXACT_MASS>
500.185842971

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000815117391066297

> <JCHEM_AVERAGE_POLARIZABILITY>
51.234752991823896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2S)-2-[({5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl}({[(2S)-1-ethoxy-1-oxopropan-2-yl]amino})phosphoryl)amino]propanoate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.7359000000000004

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.243297728754712

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.323684381582417

> <JCHEM_PKA_STRONGEST_BASIC>
3.911574335085386

> <JCHEM_POLAR_SURFACE_AREA>
145.77999999999997

> <JCHEM_REFRACTIVITY>
124.82340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05518

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Managlinat dialanetil

> <SYNONYMS>
Managlinat dialanetil; Managlinat dialanétil; Managlinat dialanetilo; Managlinatum dialanetilum

$$$$