PC-Compounds ::= {
{
id {
id cid 53316350
},
atoms {
aid {
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,
74,
75
},
element {
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
7,
9,
14,
27,
15,
25,
74,
27,
13,
15,
49,
9,
11,
16,
10,
12,
14,
15,
12,
37,
11,
13,
38,
17,
39,
18,
40,
19,
41,
20,
42,
43,
44,
45,
46,
47,
48,
21,
50,
22,
51,
52,
23,
53,
24,
54,
29,
30,
25,
55,
26,
56,
57,
28,
31,
28,
32,
58,
33,
59,
60,
34,
61,
35,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
36,
72,
36,
73,
75
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 9,
bottom 11,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 10,
top 12,
bottom 14,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 12,
bottom 7,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 13,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 17,
bottom 10,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 18,
bottom 9,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 19,
bottom 10,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 8,
bottom 20,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 23,
bottom 28,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 24,
top 28,
bottom 32,
below 58,
parity clockwise,
type tetrahedral
},
planar {
left 18,
ltop 12,
lbottom 50,
right 21,
rtop 24,
rbottom 54,
parity same,
type planar
},
planar {
left 20,
ltop 14,
lbottom 53,
right 23,
rtop 25,
rbottom 55,
parity same,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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,
74,
75
},
conformers {
{
x {
{ 53068, 10, -4 },
{ 69922, 10, -4 },
{ 6435, 10, -3 },
{ 44421, 10, -4 },
{ 68412, 10, -4 },
{ 79309, 10, -4 },
{ 6173, 10, -3 },
{ 6173, 10, -3 },
{ 5307, 10, -3 },
{ 70391, 10, -4 },
{ 70391, 10, -4 },
{ 5307, 10, -3 },
{ 80109, 10, -4 },
{ 6173, 10, -3 },
{ 68401, 10, -4 },
{ 70391, 10, -4 },
{ 79051, 10, -4 },
{ 4441, 10, -3 },
{ 88778, 10, -4 },
{ 5173, 10, -3 },
{ 39659, 10, -4 },
{ 97429, 10, -4 },
{ 44659, 10, -4 },
{ 29659, 10, -4 },
{ 44659, 10, -4 },
{ 29659, 10, -4 },
{ 74149, 10, -4 },
{ 34659, 10, -4 },
{ 106098, 10, -4 },
{ 97412, 10, -4 },
{ 53436, 10, -4 },
{ 2, 10, 0 },
{ 8411, 10, -3 },
{ 11475, 10, -3 },
{ 106064, 10, -4 },
{ 114732, 10, -4 },
{ 4457, 10, -3 },
{ 77003, 10, -4 },
{ 7576, 10, -3 },
{ 45709, 10, -4 },
{ 85315, 10, -4 },
{ 59866, 10, -4 },
{ 73491, 10, -4 },
{ 7576, 10, -3 },
{ 67291, 10, -4 },
{ 82151, 10, -4 },
{ 8442, 10, -3 },
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{ 83917, 10, -4 },
{ 39738, 10, -4 },
{ 92771, 10, -4 },
{ 84801, 10, -4 },
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{ 45555, 10, -4 },
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{ 29659, 10, -4 },
{ 23459, 10, -4 },
{ 27287, 10, -4 },
{ 28833, 10, -4 },
{ 35736, 10, -4 },
{ 106109, 10, -4 },
{ 92037, 10, -4 },
{ 50465, 10, -4 },
{ 58878, 10, -4 },
{ 56407, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 83569, 10, -4 },
{ 90286, 10, -4 },
{ 84651, 10, -4 },
{ 120124, 10, -4 },
{ 106053, 10, -4 },
{ 3898, 10, -3 },
{ 120096, 10, -4 }
},
y {
{ 32522, 10, -4 },
{ -8218, 10, -4 },
{ -8995, 10, -4 },
{ -29551, 10, -4 },
{ -25473, 10, -4 },
{ 2368, 10, -4 },
{ 27518, 10, -4 },
{ 7518, 10, -4 },
{ 22518, 10, -4 },
{ 12518, 10, -4 },
{ 22518, 10, -4 },
{ 12518, 10, -4 },
{ 10426, 10, -4 },
{ -2482, 10, -4 },
{ 147, 10, -4 },
{ 32518, 10, -4 },
{ 27518, 10, -4 },
{ 7518, 10, -4 },
{ 1541, 10, -3 },
{ -2482, 10, -4 },
{ -893, 10, -4 },
{ 10396, 10, -4 },
{ -9553, 10, -4 },
{ -893, 10, -4 },
{ -19554, 10, -4 },
{ -10893, 10, -4 },
{ -17281, 10, -4 },
{ -19554, 10, -4 },
{ 15381, 10, -4 },
{ 396, 10, -4 },
{ -24346, 10, -4 },
{ -13481, 10, -4 },
{ -18153, 10, -4 },
{ 10366, 10, -4 },
{ -4619, 10, -4 },
{ 366, 10, -4 },
{ 22516, 10, -4 },
{ 17858, 10, -4 },
{ 19418, 10, -4 },
{ 16768, 10, -4 },
{ 7059, 10, -4 },
{ -8395, 10, -4 },
{ 27148, 10, -4 },
{ 35618, 10, -4 },
{ 37887, 10, -4 },
{ 22148, 10, -4 },
{ 30618, 10, -4 },
{ 32887, 10, -4 },
{ -178, 10, -3 },
{ 11593, 10, -4 },
{ 20153, 10, -4 },
{ 20167, 10, -4 },
{ 3246, 10, -4 },
{ -2812, 10, -4 },
{ -7181, 10, -4 },
{ 5307, 10, -4 },
{ -893, 10, -4 },
{ -16621, 10, -4 },
{ -21674, 10, -4 },
{ -25659, 10, -4 },
{ 21581, 10, -4 },
{ -2695, 10, -4 },
{ -29788, 10, -4 },
{ -27317, 10, -4 },
{ -18904, 10, -4 },
{ -7493, 10, -4 },
{ -15086, 10, -4 },
{ -1947, 10, -3 },
{ -24329, 10, -4 },
{ -18693, 10, -4 },
{ -11976, 10, -4 },
{ 13456, 10, -4 },
{ -10819, 10, -4 },
{ -32522, 10, -4 },
{ -2744, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
11,
12,
13,
14,
22,
22,
25,
26,
29,
30,
34,
35
},
aid2 {
16,
15,
37,
38,
17,
40,
19,
2,
29,
30,
4,
32,
34,
35,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 94, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07A38000000000000000000000012000001600000003060
00000480000058010000001E00100800000F7CE19806320882C00600880221D218000200002000
0008888108008808243680B11186700026F60088B807FEFCFFCF8000000000000000C000060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-17-benzyl-5-h
ydroxy-5,7,14,15-tetramethyl-19-oxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14
]nonadeca-3,9-dien-2-yl] acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "acetic acid
[(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-5-hydroxy-5,7,14,15-tetramethyl-
19-oxo-17-(phenylmethyl)-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3
,9-dien-2-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1R,2R,3Z,5R,7S,9Z<
/I>,11R,12S,14R,15S,16R,17S)-17-benz
yl-5-hydroxy-5,7,14,15-tetramethyl-19-oxo-13-oxa-18-azatetracyclo[9.8.0.0
1,16.012,14]nonadeca-3,9-dien-2-yl] acetate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-17-benzyl-5-h
ydroxy-5,7,14,15-tetramethyl-19-oxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14
]nonadeca-3,9-dien-2-yl] acetate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-5,7,14,15-tet
ramethyl-5-oxidanyl-19-oxidanylidene-17-(phenylmethyl)-13-oxa-18-azatetracyclo
[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] ethanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "acetic acid
[(1R,2R,3Z,5R,7S,9Z,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-19-keto-5,7,
14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien
-2-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H39NO5/c1-18-10-9-13-22-26-29(5,36-26)19(2)25-
23(16-21-11-7-6-8-12-21)31-27(33)30(22,25)24(35-20(3)32)14-15-28(4,34)17-18/h6
-9,11-15,18-19,22-26,34H,10,16-17H2,1-5H3,(H,31,33)/b13-9-,15-14-/t18-,19-,22-
,23-,24+,25-,26-,28-,29+,30+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QHZKOXCMCJMHJE-ILIZJMQPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "493.28282334"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H39NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "493.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC=CC2C3C(O3)(C(C4C2(C(C=CC(C1)(C)O)OC(=O)C)C(=O)NC4CC5
=CC=CC=C5)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1C/C=C\[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2([C@@
H](/C=C\[C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]4CC5=CC=CC=C5)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 882, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "493.28282334"
}
},
count {
heavy-atom 36,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}