File: Issue3185548.2.mol

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rdkit 201809.1%2Bdfsg-6
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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

$$$$