161456
  -OEChem-08092309012D

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   12.1022   -2.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923    0.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6795    1.3984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
161456

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sAAAAAAAAAAAAAAAAAAAAWIECBAAAAAAAAAAAAAAAAAAHgAQCAAADQyBgAACCALAAgCoAyTyTACAAAAgIgAICAEwABgIABIAgQAEQAAE0ACIgAOY2TIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-vinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(21<I>S</I>,22<I>S</I>)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.1<SUP>5,8</SUP>.1<SUP>10,13</SUP>.1<SUP>15,18</SUP>.0<SUP>2,6</SUP>]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxidanyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-vinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,36,38H,1,8-11H2,2-6H3,(H,39,40)/t17-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FDKRLXBXYZKWRZ-UWJYYQICSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
534.26309096

> <PUBCHEM_MOLECULAR_FORMULA>
C33H34N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
534.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)O)C)C

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.26309096

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1001

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  20  8
13  16  8
16  18  8
18  21  8
20  23  8
21  22  8
22  27  8
23  26  8
26  28  8
27  30  8
28  29  8
29  35  8
30  31  8
31  34  8
33  34  8
33  35  8
4  10  8
4  12  8
5  16  8
5  22  8
6  23  8
6  29  8
7  30  8
7  33  8
8  11  6
9  14  5

$$$$
