mirror of
https://github.com/rdkit/rdkit.git
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828 lines
34 KiB
Plaintext
828 lines
34 KiB
Plaintext
21028928
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|
|
133321 1 0 0 0 0
|
|
134322 1 0 0 0 0
|
|
134323 1 0 0 0 0
|
|
134324 1 0 0 0 0
|
|
135325 1 0 0 0 0
|
|
135326 1 0 0 0 0
|
|
135327 1 0 0 0 0
|
|
136328 1 0 0 0 0
|
|
136329 1 0 0 0 0
|
|
136330 1 0 0 0 0
|
|
137331 1 0 0 0 0
|
|
137332 1 0 0 0 0
|
|
137333 1 0 0 0 0
|
|
M END
|
|
> <PUBCHEM_COMPOUND_CID>
|
|
21028928
|
|
|
|
> <PUBCHEM_COMPOUND_CANONICALIZED>
|
|
1
|
|
|
|
> <PUBCHEM_CACTVS_COMPLEXITY>
|
|
5520
|
|
|
|
> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
|
|
0
|
|
|
|
> <PUBCHEM_CACTVS_HBOND_DONOR>
|
|
0
|
|
|
|
> <PUBCHEM_CACTVS_ROTATABLE_BOND>
|
|
14
|
|
|
|
> <PUBCHEM_CACTVS_SUBSKEYS>
|
|
AAADcfB8AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==
|
|
|
|
> <PUBCHEM_NIST_INCHI>
|
|
InChI=1S/C137H196/c1-106-20-77-85-40-125(41-86(118(85,13)51-106)78(21-106)120(77,15)62-125)65-128-44-99-97-36-114(9)37-98(135(97,68-128)72-133-60-113(8)32-93-95(133)34-112(7)35-96(133)94(33-113)132(93,59-112)70-130-57-110(5)24-81-89(130)28-108(3)29-90(130)82(25-110)116(81,11)53-108)100(45-128)134(99,61-114)73-137-69-129(66-126-42-87-79-22-107(2)23-80(121(79,16)63-126)88(43-126)119(87,14)52-107)48-103-101(137)46-127(64-124-38-75-74-19-115(10)55-122(75,17)105(50-124)123(18,56-115)76(74)39-124)47-102(137)104(49-129)136(103,67-127)71-131-58-111(6)26-83-91(131)30-109(4)31-92(131)84(27-111)117(83,12)54-109/h74-105H,19-73H2,1-18H3
|
|
|
|
> <PUBCHEM_NIST_INCHIKEY>
|
|
WEIVFWHNYSULFH-UHFFFAOYSA-N
|
|
|
|
> <PUBCHEM_XLOGP3_AA>
|
|
42.6
|
|
|
|
> <PUBCHEM_EXACT_MASS>
|
|
1868.700257
|
|
|
|
> <PUBCHEM_MOLECULAR_FORMULA>
|
|
C137H196
|
|
|
|
> <PUBCHEM_MOLECULAR_WEIGHT>
|
|
1843.02214
|
|
|
|
> <PUBCHEM_OPENEYE_CAN_SMILES>
|
|
CC12CC3C4CC5(CC(C4(C1)C)C(C2)C3(C5)C)CC67CC8C9CC1(CC(C9(C6)CC23CC4(CC5C2CC2(CC3C(C4)C5(C2)CC23CC4(CC5C2CC2(CC3C(C4)C5(C2)C)C)C)C)C)C(C7)C8(C1)CC12CC3(CC4C1CC1(CC2C(C3)C4(C1)CC12CC3(CC4C1CC1(CC2C(C3)C4(C1)C)C)C)CC12CC3C4CC5(CC3(C(C1)C(C5)(C4C2)C)C)C)CC12CC3C4CC5(CC(C4(C1)C)C(C2)C3(C5)C)C)C
|
|
|
|
> <PUBCHEM_OPENEYE_ISO_SMILES>
|
|
CC12CC3C4CC5(CC(C4(C1)C)C(C2)C3(C5)C)CC67CC8C9CC1(CC(C9(C6)CC23CC4(CC5C2CC2(CC3C(C4)C5(C2)CC23CC4(CC5C2CC2(CC3C(C4)C5(C2)C)C)C)C)C)C(C7)C8(C1)CC12CC3(CC4C1CC1(CC2C(C3)C4(C1)CC12CC3(CC4C1CC1(CC2C(C3)C4(C1)C)C)C)CC12CC3C4CC5(CC3(C(C1)C(C5)(C4C2)C)C)C)CC12CC3C4CC5(CC(C4(C1)C)C(C2)C3(C5)C)C)C
|
|
|
|
> <PUBCHEM_CACTVS_TPSA>
|
|
0
|
|
|
|
> <PUBCHEM_MONOISOTOPIC_WEIGHT>
|
|
1841.533706
|
|
|
|
> <PUBCHEM_TOTAL_CHARGE>
|
|
0
|
|
|
|
> <PUBCHEM_HEAVY_ATOM_COUNT>
|
|
137
|
|
|
|
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
|
|
0
|
|
|
|
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
|
|
32
|
|
|
|
> <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 28 3
|
|
11 32 3
|
|
12 33 3
|
|
35 48 3
|
|
36 49 3
|
|
37 53 3
|
|
38 52 3
|
|
42 64 3
|
|
43 63 3
|
|
5 25 3
|
|
50 68 3
|
|
51 69 3
|
|
6 24 3
|
|
66 108 3
|
|
67 107 3
|
|
7 26 3
|
|
73 85 3
|
|
74 84 3
|
|
77 94 3
|
|
78 95 3
|
|
79 96 3
|
|
8 27 3
|
|
80 97 3
|
|
81 129 3
|
|
82 130 3
|
|
87 117 3
|
|
88 118 3
|
|
89 112 3
|
|
9 29 3
|
|
90 111 3
|
|
98 122 3
|
|
99 123 3
|
|
|
|
$$$$
|