Mrv1652306031608522D          

 34 34  0  0  0  0            999 V2000
   -2.7190   -2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    4.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    4.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810   -1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   -2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   -1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770    2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    4.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    2.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    3.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210    2.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    0.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -2.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -2.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    0.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685   -2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815   -2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    3.0793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 20 15  1  0  0  0  0
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 21 19  2  0  0  0  0
 22  4  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27  5  1  0  0  0  0
 27 18  1  0  0  0  0
 28 13  1  0  0  0  0
 28 17  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 29  2  0  0  0  0
 33 30  1  0  0  0  0
 34 30  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045150

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C(O)=O.CCOC(=O)C(CCN1CCOCC1)N=C(O)N(C)CC1=CSC(=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H32N4O4S.C2H2O4/c1-5-27-18(24)16(6-7-23-8-10-26-11-9-23)21-19(25)22(4)12-15-13-28-17(20-15)14(2)3;3-1(4)2(5)6/h13-14,16H,5-12H2,1-4H3,(H,21,25);(H,3,4)(H,5,6)

> <INCHI_KEY>
QZLDJULECASEHV-UHFFFAOYSA-N

> <FORMULA>
C21H34N4O8S

> <MOLECULAR_WEIGHT>
502.58

> <EXACT_MASS>
502.209735245

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
45.71106786211996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-(N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-(C-hydroxycarbonimidoyl)amino)-4-(morpholin-4-yl)butanoate; oxalic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
0.8910911880636736

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.601794880122103

> <JCHEM_PKA_STRONGEST_BASIC>
6.604586098241556

> <JCHEM_POLAR_SURFACE_AREA>
87.49000000000001

> <JCHEM_REFRACTIVITY>
108.9999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-{N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-(C-hydroxycarbonimidoyl)amino}-4-(morpholin-4-yl)butanoate; oxalic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl (2S)-2-({[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]carbonyl}amino)-4-morpholin-4-ylbutanoate oxalate

> <CAS>
1247119-36-3

$$$$