Mrv0541 05061306232D          

 28 31  0  0  0  0            999 V2000
   -7.1837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16  1  1  0  0  0  0
 17  4  2  0  0  0  0
 17 14  1  0  0  0  0
 18  5  2  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
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 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 16  2  0  0  0  0
 22 19  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004585

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(O)=N\C1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C1CC2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3S/c1-16(25)22-19-6-8-21(9-7-19)28(26,27)24-12-10-23(11-13-24)20-14-17-4-2-3-5-18(17)15-20/h2-9,20H,10-15H2,1H3,(H,22,25)

> <INCHI_KEY>
KYLPQCURLYFTQK-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O3S

> <MOLECULAR_WEIGHT>
399.507

> <EXACT_MASS>
399.161662371

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.63181707098353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N-(4-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]sulfonyl}phenyl)ethenimidic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.2261261686675926

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.314025000582521

> <JCHEM_PKA_STRONGEST_BASIC>
6.97800322421156

> <JCHEM_POLAR_SURFACE_AREA>
73.21000000000001

> <JCHEM_REFRACTIVITY>
112.02489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-{4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-ylsulfonyl]phenyl}ethenimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
ALPHA-ACETOLACTATE DECARBOXYLASE ENZYME PREPARATION FROM BACILLUS SUBTILIS RECOMBINANT

> <CAS>
977164-02-5

> <SYNONYMS>
alpha-Acetolactate decarboxylase (enzyme preparation from bacillus subtilis recombinant)

$$$$