1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73
|
48
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
2.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 0.0000 0.0000 Cu 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
3 4 2 0
3 5 1 0
4 6 1 0
5 7 1 0
6 8 1 0
6 9 1 0
6 10 1 0
7 11 1 0
8 12 2 0
9 13 2 0
11 14 1 0
12 15 1 0
12 16 1 0
13 17 1 0
15 18 1 0
17 19 1 0
7 10 2 0
13 16 1 0
M CHG 4 4 1 8 1 9 1 10 1
M END
> <CAS_RN> (1)
15716-70-8
> <NCI_AIDS_Antiviral_Screen_Conclusion> (1)
CI
> <MultiLineProperty1> (1)
foo
bar
baz
> <MultiLineProperty2> (1)
foo
> <fooprop>
baz
> <NCI_AIDS_Antiviral_Screen_EC50> (1)
2.00E-04 M > 2.00E-04 3
> <NCI_AIDS_Antiviral_Screen_IC50> (1)
2.00E-04 M = 2.46E-05 3
> <NSC> (1)
48
$$$$
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