855567
  -OEChem-05122403302D

 42 44  0     0  0  0  0  0  0999 V2000
    4.5884   -0.4792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9308   -2.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9308   -0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    0.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586   -0.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2525   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2525   -1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586   -2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1186   -2.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846   -1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1186   -0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5144   -1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3658   -3.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1186   -3.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741   -1.9457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -2.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1186    0.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9753   -1.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9753   -1.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723   -3.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -4.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123   -3.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    2.8354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024    0.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    1.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
855567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEix8AAAHgQAAAAADByl3gOyz/IIFAioAyTyTACC2CBhKjAAmDA27JgdJuLksZumMCpmwBnu6Aew0PMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)thio]acetic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)thio]acetic acid isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO4S/c1-4-11-5-12-6-14-15(21-9-20-14)7-13(12)18-17(11)23-8-16(19)22-10(2)3/h5-7,10H,4,8-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GOYFBQRTUYKEQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
333.10347926

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
333.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(N=C2C=C3C(=CC2=C1)OCO3)SCC(=O)OC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(N=C2C=C3C(=CC2=C1)OCO3)SCC(=O)OC(C)C

> <PUBCHEM_CACTVS_TPSA>
83

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.10347926

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
13  16  8
6  15  8
6  9  8
7  10  8
7  12  8
7  9  8
8  10  8
8  15  8
9  16  8

$$$$