Mrv1909 02282022142D          

 23 23  0  0  0  0            999 V2000
   -1.4214   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -2.3886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214   -1.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -2.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -2.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -1.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -0.7526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1252    0.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    0.4870    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    3.5701    0.0768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8429    1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.7221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    2.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    0.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  2  0  0  0  0
 10  1  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 14 21  1  6  0  0  0
 22 21  1  0  0  0  0
 23 12  2  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_ID>
DB04222

> <DATABASE_NAME>
drugbank

> <SMILES>
CSC[S@+]([O-])C[C@H](CO)NC(=O)\C=C\C1=C(C)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1

> <INCHI_KEY>
XKLZIVIOZDNKEQ-CLQLPEFOSA-N

> <FORMULA>
C13H19N3O5S2

> <MOLECULAR_WEIGHT>
361.437

> <EXACT_MASS>
361.076612113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010519816712362299

> <JCHEM_AVERAGE_POLARIZABILITY>
36.60878192109183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[(2S)-1-hydroxy-3-[(R)-(methylsulfanyl)methanesulfinyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-2.4821507096666666

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.70926169975885

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.973405601030635

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3385871865573152

> <JCHEM_POLAR_SURFACE_AREA>
124.6

> <JCHEM_REFRACTIVITY>
91.66539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04222

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02949

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sparsomycin

> <SYNONYMS>
Esparsomicina; Sparsomycin; Sparsomycine; Sparsomycinum

$$$$