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Runtime error
File size: 2,417 Bytes
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FE3
-OEChem-03222417093D
23 23 0 0 0 0 0 0 0999 V2000
-4.5390 1.0640 0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0960 0.8820 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3980 0.7560 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9180 0.5690 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4100 -0.6980 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 -2.0660 -0.1360 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0720 1.6630 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9460 -0.8760 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2830 1.4990 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8030 0.2250 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 0.0430 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7040 -1.0670 0.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0780 1.1070 0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9230 0.3120 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6950 1.7420 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9240 -0.0230 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 -0.1040 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5700 1.6610 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4750 2.6480 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 -1.8640 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9420 2.3540 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0230 1.1500 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0200 0.9380 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 2 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
2 15 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 18 1 0 0 0 0
3 17 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 6 1 0 0 0 0
7 9 2 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 10 2 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 23 1 0 0 0 0
M END
> <OPENEYE_ISO_SMILES>
c1cc(c(cc1C(=O)O)Cl)CCN
> <OPENEYE_INCHI>
InChI=1S/C9H10ClNO2/c10-8-5-7(9(12)13)2-1-6(8)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)
> <OPENEYE_INCHIKEY>
YJVHGANWEFKXDQ-UHFFFAOYSA-N
> <FORMULA>
C9H10ClNO2
$$$$
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