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RDKit 2D
5 4 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 2 0
M END
> <DATASOURCE_REGID> (1)
UALIB-1514
> <SMILES_RDKIT_2019.09.2> (1)
C=C=COC
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C4H6O/c1-3-4-5-2/h4H,1H2,2H3
> <SUBSTANCE_COMMENT> (1)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (1)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
7 6 0 0 0 0 0 0 0 0999 V2000
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
M END
> <DATASOURCE_REGID> (2)
UALIB-1515
> <SMILES_RDKIT_2019.09.2> (2)
C=CCCCC=O
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2,6H,1,3-5H2
> <SUBSTANCE_COMMENT> (2)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (2)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
12 11 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 2 0
3 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
M END
> <DATASOURCE_REGID> (3)
UALIB-1516
> <SMILES_RDKIT_2019.09.2> (3)
C=C=C(OC)C(O)CCCC=C
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C10H16O2/c1-4-6-7-8-9(11)10(5-2)12-3/h4,9,11H,1-2,6-8H2,3H3
> <SUBSTANCE_COMMENT> (3)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (3)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
7.2760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 6 1 0
M END
> <DATASOURCE_REGID> (4)
UALIB-1517
> <SMILES_RDKIT_2019.09.2> (4)
C=CCCCC1OCCC1=O
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C9H14O2/c1-2-3-4-5-9-8(10)6-7-11-9/h2,9H,1,3-7H2
> <SUBSTANCE_COMMENT> (4)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (4)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
7.2760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
10 6 1 0
M END
> <DATASOURCE_REGID> (5)
UALIB-1518
> <SMILES_RDKIT_2019.09.2> (5)
C=CCCCC1OC=CC1=O
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C9H12O2/c1-2-3-4-5-9-8(10)6-7-11-9/h2,6-7,9H,1,3-5H2
> <SUBSTANCE_COMMENT> (5)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (5)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 3 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
M END
> <DATASOURCE_REGID> (6)
UALIB-1519
> <SMILES_RDKIT_2019.09.2> (6)
COCC#CSC1=CC=CC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C10H10OS/c1-11-8-5-9-12-10-6-3-2-4-7-10/h2-4,6-7H,8H2,1H3
> <SUBSTANCE_COMMENT> (6)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (6)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
1.2990 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 3 0
M END
> <DATASOURCE_REGID> (7)
UALIB-1520
> <SMILES_RDKIT_2019.09.2> (7)
C#CCO
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
> <SUBSTANCE_COMMENT> (7)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (7)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
8.0260 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
10 13 2 0
13 14 1 0
14 8 1 0
M END
> <DATASOURCE_REGID> (8)
UALIB-1521
> <SMILES_RDKIT_2019.09.2> (8)
CCOC(C)OCC1=CC(CC)=NO1
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C10H17NO3/c1-4-9-6-10(14-11-9)7-13-8(3)12-5-2/h6,8H,4-5,7H2,1-3H3
> <SUBSTANCE_COMMENT> (8)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (8)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 -1.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
5 8 2 0
8 2 1 0
M END
> <DATASOURCE_REGID> (9)
UALIB-1522
> <SMILES_RDKIT_2019.09.2> (9)
CC1=NOC(CO)=C1
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C5H7NO2/c1-4-2-5(3-7)8-6-4/h2,7H,3H2,1H3
> <SUBSTANCE_COMMENT> (9)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (9)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
3.5260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 1.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 3 1 0
M END
> <DATASOURCE_REGID> (10)
UALIB-1523
> <SMILES_RDKIT_2019.09.2> (10)
CCC1=CC(=O)CO1
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C6H8O2/c1-2-6-3-5(7)4-8-6/h3H,2,4H2,1H3
> <SUBSTANCE_COMMENT> (10)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (10)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
11 11 0 0 0 0 0 0 0 0999 V2000
2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 1.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3442 -2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5241 -0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1342 0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6260 0.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 2 0
6 11 1 0
11 2 1 0
M END
> <DATASOURCE_REGID> (11)
UALIB-1524
> <SMILES_RDKIT_2019.09.2> (11)
C=CCC1(C)OC(C)=CC1=O
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/C9H12O2/c1-4-5-9(3)8(10)6-7(2)11-9/h4,6H,1,5H2,2-3H3
> <SUBSTANCE_COMMENT> (11)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (11)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
11 13 0 0 0 0 0 0 0 0999 V2000
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0692 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 2.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2978 0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0792 0.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7986 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
7 1 1 0
10 2 1 0
10 4 1 0
M END
> <DATASOURCE_REGID> (12)
UALIB-1525
> <SMILES_RDKIT_2019.09.2> (12)
CC12C[C@H]3CC(C1=O)C3(C)O2
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C9H12O2/c1-8-4-5-3-6(7(8)10)9(5,2)11-8/h5-6H,3-4H2,1-2H3/t5-,6?,8?,9?/m1/s1
> <SUBSTANCE_COMMENT> (12)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (12)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
6 6 0 0 0 0 0 0 0 0999 V2000
2.7760 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 2 1 0
M END
> <DATASOURCE_REGID> (13)
UALIB-1526
> <SMILES_RDKIT_2019.09.2> (13)
BrC1=COC=C1
> <INCHI_1.05_RDKIT_2019.09.2> (13)
InChI=1S/C4H3BrO/c5-4-1-2-6-3-4/h1-3H
> <SUBSTANCE_COMMENT> (13)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (13)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0490 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 4.6471 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
1.8481 5.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2010 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
M END
> <DATASOURCE_REGID> (14)
UALIB-1527
> <SMILES_RDKIT_2019.09.2> (14)
C[Si](C)(C)OO[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (14)
InChI=1S/C6H18O2Si2/c1-9(2,3)7-8-10(4,5)6/h1-6H3
> <SUBSTANCE_COMMENT> (14)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (14)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
M END
> <DATASOURCE_REGID> (15)
UALIB-1528
> <SMILES_RDKIT_2019.09.2> (15)
COC(=O)/C=C/CI
> <INCHI_1.05_RDKIT_2019.09.2> (15)
InChI=1S/C5H7IO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
> <SUBSTANCE_COMMENT> (15)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (15)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
30 32 0 0 0 0 0 0 0 0999 V2000
3.1933 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 3.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 2.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 1.6317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4924 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4924 -0.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7914 1.9635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0905 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1933 8.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 10.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 8.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 8.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 9.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 6.9027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 5.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 4.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 6.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 7.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 8.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4924 8.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4924 6.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7914 8.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0905 8.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 6
3 4 1 0
4 5 1 6
4 6 1 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
10 11 2 0
1 12 1 1
12 13 2 0
12 14 1 0
14 15 1 0
16 17 1 0
18 17 1 1
18 19 1 0
19 20 1 6
19 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
24 25 1 0
25 26 2 0
16 27 1 6
27 28 2 0
27 29 1 0
29 30 1 0
3 1 1 0
10 4 1 0
18 16 1 0
25 19 1 0
M END
> <DATASOURCE_REGID> (16)
UALIB-1529
> <SMILES_RDKIT_2019.09.2> (16)
COC(=O)[C@@H]1C[C@H]1[C@@]1(C)OC(C)=CC1=O.COC(=O)[C@H]1C[C@@H]1[C@@]1(C)OC(C)=CC1=O
> <INCHI_1.05_RDKIT_2019.09.2> (16)
InChI=1S/2C11H14O4/c2*1-6-4-9(12)11(2,15-6)8-5-7(8)10(13)14-3/h2*4,7-8H,5H2,1-3H3/t7-,8-,11+;7-,8-,11-/m01/s1
> <SUBSTANCE_COMMENT> (16)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (16)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
RDKit 2D
15 15 0 0 0 0 0 0 0 0999 V2000
3.6845 -7.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9964 -5.9455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8817 -4.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 -5.4054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1935 -3.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 -2.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
14 15 2 0
14 8 1 0
M END
> <DATASOURCE_REGID> (17)
UALIB-1530
> <SMILES_RDKIT_2019.09.2> (17)
COC(=O)/C=C/CC1(C)OC(C)=CC1=O
> <INCHI_1.05_RDKIT_2019.09.2> (17)
InChI=1S/C11H14O4/c1-8-7-9(12)11(2,15-8)6-4-5-10(13)14-3/h4-5,7H,6H2,1-3H3/b5-4+
> <SUBSTANCE_COMMENT> (17)
Paige, M.A. Synthesis and reaction of 3(2H)-Furanone derivatives. M.S. Thesis, The University of Alabama, 1999.
> <SUBSTANCE_URL> (17)
http://library.ua.edu/vwebv/holdingsInfo?bibId=1069492
$$$$
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