15879-01-3.mol by:chem960.com
ChemDraw08031019472D
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0 0
21.8622 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8622 4.7100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
33.4732 0.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.8329 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1925 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5522 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
32.1135 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7539 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3942 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
33.4732 2.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1135 3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1135 4.7100 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
43.8322 2.3550 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0
39.6455 2.3550 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
3 4 1 0 0 0 0
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37 38 1 0 0 0 0
32 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
M CHG 1 4 -1
M CHG 1 7 -1
M CHG 1 10 -1
M CHG 1 11 4
M CHG 1 15 -1
M CHG 1 18 -1
M CHG 1 21 -1
M CHG 1 25 -1
M CHG 1 28 -1
M CHG 1 31 -1
M CHG 1 35 -1
M CHG 1 38 -1
M CHG 1 41 -1
M CHG 1 42 4
M CHG 1 43 4
M END
DOJHSAKTDYSNNO-UHFFFAOYSA-N
InChI=1S/4C6H12NO3.3Ti/c4*8-4-1-7(2-5-9)3-6-10;;;/h4*1-6H2;;;/q4*-3;3*+4
N(CC[O-])(CC[O-])CC[O-].[Ti+4].N(CC[O-])(CC[O-])CC[O-].N(CC[O-])(CC[O-])CC[O-].N(CC[O-])(CC[O-])CC[O-].[Ti+4].[Ti+4]