$SMI<OC(=O)C1CCCCC1C(=O)O>
$NAM<"1,2 CYCLO-C6 DI-COOH TRANS,L">
2D<2.020000,1.530000,1.520000,2.410000,2.400000,2.910000,0.500000,2.410000,1.010000,3.290000,0.510000,4.170000,-0.500000,4.170000,-1.010000,3.300000,-0.510000,2.430000,-1.520000,2.430000,-2.400000,2.940000,-2.030000,1.550000,,,,,,,,,,,,,,,,,,,,,,,,>
BST<,,-1,,,,,,,2,,,,,,,,,,,,,,>
VIS<,,,,,,,,,,,,0,0,0,0,0,0,0,0,0,0,0,0>
ATI<9,7,8,2,3,4,5,6,1,10,11,12,,,,,,,,,,,,>
BDI<9,8,7,3,2,4,5,6,1,10,11,12,,,,,,,,,,,,>
BDR<,,,,1,,,,,,,,,,,,,,,,,,,>
PROP<STR;0;cnv_name;"1,2 CYCLO-C6 DI-COOH TRANS,L">
PROP<STR;0;cnv_mdl_program;MACCS-II>
PROP<STR;0;cnv_mdl_datetime;0603901629>
PROP<INT;0;cnv_mdl_dimension;2>
PROP<INT;0;cnv_mdl_scale_int;1>
PROP<FLT;0;cnv_mdl_scale_real;0.003390>
PROP<FLT;0;cnv_mdl_energy;0.000000>
PROP<INT;0;cnv_mdl_regnum;25>
DATA<"25 <MELTING.POINT>;179.0 - 183.0">
DATA<"25 <DESCRIPTION>;PW(W)">
DATA<"25 <ALTERNATE.NAMES>;1,2 CYCLOHEXANE-DICARBOXYLIC ACID TRANS,L">
DATA<"25 <ALTERNATE.NAMES>;HEXAHYDROPHTHALIC ACID TRANS,L">
DATA<"25 <DATE>;01-10-1980">
DATA<"25 <CRC.NUMBER>;C-0710Dat">
|
$SMI<CC1CCCO1>
$NAM<"2-METHYL FURAN">
2D<1.290000,1.820000,0.330000,2.130000,0.030000,3.070000,-0.980000,3.070000,-1.290000,2.120000,-0.480000,1.530000,,,,,,,,,,,,,,,,,,,,>
BST<,,,,,,,,,,,,,,,>
VIS<,,,,,,0,0,0,0,0,0,0,0,0,0>
ATI<3,2,4,5,6,1,,,,,,,,,,>
BDI<3,4,2,5,6,1,,,,,,,,,,>
BDR<,,,,,,,,,,,,,,,>
PROP<STR;0;cnv_name;"2-METHYL FURAN">
PROP<STR;0;cnv_mdl_program;MACCS-II>
PROP<STR;0;cnv_mdl_datetime;0603901630>
PROP<INT;0;cnv_mdl_dimension;2>
PROP<INT;0;cnv_mdl_scale_int;1>
PROP<FLT;0;cnv_mdl_scale_real;0.001860>
PROP<FLT;0;cnv_mdl_energy;0.000000>
PROP<INT;0;cnv_mdl_regnum;29>
DATA<"29 <DENSITY>;0.9132 - 20.0">
DATA<"29 <BOILING.POINT>;63.0 (737 MM)">
DATA<"29 <BOILING.POINT>;79.0 (42 MM)">
DATA<"29 <ALTERNATE.NAMES>;SYLVAN">
DATA<"29 <DATE>;09-23-1980">
DATA<"29 <CRC.NUMBER>;F-0213">
|