Mrv1652306031609292D          

 21 22  0  0  1  0            999 V2000
    2.6530    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -5.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -3.8006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5037    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -2.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -0.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -2.9756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -1.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -4.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -2.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -5.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.7689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -3.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 10 15  1  6  0  0  0
 15 13  2  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 13 18  1  4  0  0  0
 19  5  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 11  1  0  0  0  0
 10 21  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM045609

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CCOC1=O)N=C(O)N(C)CC1=CSC(=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O3S/c1-8(2)11-14-9(7-20-11)6-16(3)13(18)15-10-4-5-19-12(10)17/h7-8,10H,4-6H2,1-3H3,(H,15,18)/t10-/m0/s1

> <INCHI_KEY>
CCSVVYNNTWRTHI-JTQLQIEISA-N

> <FORMULA>
C13H19N3O3S

> <MOLECULAR_WEIGHT>
297.37

> <EXACT_MASS>
297.114712658

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.196496518719204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-N'-[(3S)-2-oxooxolan-3-yl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamimidic acid

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.3736397618773821

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.179085335683483

> <JCHEM_PKA_STRONGEST_BASIC>
5.635759888070328

> <JCHEM_POLAR_SURFACE_AREA>
75.02000000000001

> <JCHEM_REFRACTIVITY>
75.18869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-N'-[(3S)-2-oxooxolan-3-yl]carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1-methyl-3-[(3S)-2-oxotetrahydrofuran-3-yl]urea

$$$$