/
fullerene.sdf
439 lines (405 loc) · 14.1 KB
/
fullerene.sdf
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46855089
-OEChem-10021005322D
110140 0 1 0 0 0 0 0999 V2000
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10.5463 1.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.8038 3.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2212 4.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2228 3.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6993 2.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4668 3.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9490 3.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4138 2.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3003 4.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0753 4.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5417 3.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3773 4.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3744 4.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4919 3.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0217 4.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2267 5.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6980 4.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8789 5.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1128 4.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0495 4.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8108 4.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1921 -1.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7594 -1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 -1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.0714 -2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8358 -2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3864 -4.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7992 -2.2514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6717 -2.1646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6192 0.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0125 -4.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2068 -4.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5666 -2.7488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0118 -3.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7810 0.0027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <PUBCHEM_COMPOUND_CID>
46855089
> <PUBCHEM_COMPOUND_CANONICALIZED>
1
> <PUBCHEM_CACTVS_COMPLEXITY>
4360
> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8
> <PUBCHEM_CACTVS_HBOND_DONOR>
0
> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14
> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB8PAAAAAAAAAAAAAAAAAAAAZMmSJEyZMmTIAAAAAABVAAAGgAAAAAADgCgmAICCMAABACIAgDQCAACAAAgAAAAiAEAAIgIIDaIEBCCIAAloAAIiAeIyPCPwAACAAAQAACAAAQAACAAAQAACAAAAA==
> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl 2-[4-(2-ethoxy-1-ethoxycarbonyl-1-methyl-2-oxo-ethyl)[60]fulleren-1-yl]-2-methyl-propanedioate
> <PUBCHEM_IUPAC_CAS_NAME>
2-[7-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)-1-(C\{60}-I\{h})[5,6]fullerenyl]-2-methylpropanedioic acid diethyl ester
> <PUBCHEM_IUPAC_NAME>
diethyl 2-[7-(1,3-diethoxy-2-methyl-1,3-dioxopropan-2-yl)(C\{60}-I\{h})[5,6]fulleren-1-yl]-2-methylpropanedioate
> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl 2-[7-[1,3-diethoxy-2-methyl-1,3-bis(oxidanylidene)propan-2-yl](C\{60}-I\{h})[5,6]fulleren-1-yl]-2-methyl-propanedioate
> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(1-carbethoxy-2-ethoxy-2-keto-1-methyl-ethyl)buckminsterfulleren-1-yl]-2-methyl-malonic acid diethyl ester
> <PUBCHEM_NIST_INCHI>
InChI=1S/C76H26O8/c1-7-81-69(77)73(5,70(78)82-8-2)75-63-55-46-39-26-19-13-14-16-12-11-15(13)24(26)30-28-17(11)21-18(12)29-31-25(16)27-20(14)23-22(19)33-41-34(23)43-40(27)47-45(31)49-36(29)38-32(21)37-35(28)48(44(30)46)59(63)61-50(37)51(38)62-60(49)64-56(47)53(43)58-54(41)57(52(55)42(33)39)65(75)66(58)76(64,68(62)67(61)75)74(6,71(79)83-9-3)72(80)84-10-4/h7-10H2,1-6H3
> <PUBCHEM_NIST_INCHIKEY>
MOBFSEDSDRSABL-UHFFFAOYSA-N
> <PUBCHEM_EXACT_MASS>
1066.162768
> <PUBCHEM_MOLECULAR_FORMULA>
C76H26O8
> <PUBCHEM_MOLECULAR_WEIGHT>
1067.01484
> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(C)(C(=O)OCC)C12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C%13=C%14C%10=C8C8=C6C6=C%10C8=C%14C8=C%14C%10=C(C1=C64)C1(C%14=C4C(=C%138)C6=C%12C8=C%10C%12=C%13C(=C%118)C9=C8C%13=C9C%11=C%12C%12=C%10C6=C4C4=C%12C(=C%11C3=C9C5=C87)C2=C41)C(C)(C(=O)OCC)C(=O)OCC
> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(C)(C(=O)OCC)C12C3=C4C5=C6C7=C8C9=C%10C%11=C%12C%13=C%14C%10=C8C8=C6C6=C%10C8=C%14C8=C%14C%10=C(C1=C64)C1(C%14=C4C(=C%138)C6=C%12C8=C%10C%12=C%13C(=C%118)C9=C8C%13=C9C%11=C%12C%12=C%10C6=C4C4=C%12C(=C%11C3=C9C5=C87)C2=C41)C(C)(C(=O)OCC)C(=O)OCC
> <PUBCHEM_CACTVS_TPSA>
105
> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1066.162768
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
84
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_COORDINATE_TYPE>
1
3
> <PUBCHEM_BONDANNOTATIONS>
10 31 3
11 12 8
11 17 8
12 18 8
13 14 8
13 19 8
14 20 8
15 21 8
15 23 8
16 22 8
16 24 8
17 21 8
17 28 8
18 22 8
18 29 8
19 25 8
19 26 8
20 25 8
20 27 8
21 32 8
22 33 8
23 26 8
23 34 8
24 27 8
24 35 8
25 36 8
26 37 8
27 38 8
28 29 8
28 39 8
29 40 8
32 41 8
32 43 8
33 42 8
33 44 8
34 41 8
34 47 8
35 42 8
35 48 8
36 45 8
36 46 8
37 46 8
37 47 8
38 45 8
38 48 8
39 43 8
39 49 8
40 44 8
40 49 8
41 50 8
42 51 8
43 52 8
44 53 8
45 54 8
46 55 8
47 56 8
48 57 8
49 58 8
50 52 8
50 59 8
51 53 8
51 60 8
52 61 8
53 62 8
54 55 8
54 63 8
55 64 8
56 59 8
56 64 8
57 60 8
57 63 8
58 61 8
58 62 8
59 65 8
60 66 8
61 67 8
62 68 8
63 69 8
64 70 8
65 67 8
65 70 8
66 68 8
66 69 8
67 68 8
69 70 8
9 30 3
$$$$