Mrv1652306031608492D          

 25 26  0  0  0  0            999 V2000
    4.8605    3.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3561    3.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8712    4.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0205    2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0507    4.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2000    2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895    3.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261    1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1866    3.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7386    2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191    2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9060    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    3.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184    3.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0776    0.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329    2.8350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214    1.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4097    4.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7184    4.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039    2.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5591    2.6437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
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 15 11  1  0  0  0  0
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 19 16  1  0  0  0  0
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 20 18  1  0  0  0  0
 21 16  2  0  0  0  0
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 24 10  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045081

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)C(=O)C1CC(CN1C(=O)OCC=C)SC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O4S/c1-4-10-24-18(23)20-12-14(11-15(20)16(21)19(2)3)25-17(22)13-8-6-5-7-9-13/h4-9,14-15H,1,10-12H2,2-3H3

> <INCHI_KEY>
HOCDRPVUJNMBCM-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O4S

> <MOLECULAR_WEIGHT>
362.44

> <EXACT_MASS>
362.13002837

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.850899867529066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl 4-(benzoylsulfanyl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
2.3204734269999987

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.500323075855047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9178403367607078

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
97.64309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl 4-(benzoylsulfanyl)-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
allyl (2S,4S)-4-benzoylsulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate

> <CAS>
141818-73-7

$$$$