PC-Compounds ::= {
{
id {
id cid 53298386
},
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,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
12,
28,
13,
53,
14,
24,
72,
28,
10,
14,
43,
8,
9,
12,
14,
10,
11,
37,
13,
18,
38,
16,
39,
15,
17,
40,
19,
41,
15,
42,
20,
21,
44,
45,
46,
47,
48,
22,
49,
23,
50,
51,
52,
29,
30,
25,
54,
24,
55,
27,
31,
26,
56,
57,
27,
32,
58,
59,
60,
33,
34,
61,
35,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
36,
73,
36,
74,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
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 8,
top 9,
bottom 12,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 11,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 13,
bottom 18,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 16,
bottom 8,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 17,
bottom 15,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 7,
bottom 19,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 9,
bottom 15,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 4,
top 27,
bottom 23,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 32,
bottom 27,
below 58,
parity counterclockwise,
type tetrahedral
},
planar {
left 18,
ltop 9,
lbottom 49,
right 22,
rtop 54,
rbottom 25,
parity opposite,
type planar
},
planar {
left 19,
ltop 12,
lbottom 50,
right 23,
rtop 24,
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 {
{ 64668, 10, -4 },
{ 40113, 10, -4 },
{ 61931, 10, -4 },
{ 89455, 10, -4 },
{ 67815, 10, -4 },
{ 44712, 10, -4 },
{ 48936, 10, -4 },
{ 39997, 10, -4 },
{ 48936, 10, -4 },
{ 36975, 10, -4 },
{ 30936, 10, -4 },
{ 57596, 10, -4 },
{ 39997, 10, -4 },
{ 52262, 10, -4 },
{ 30936, 10, -4 },
{ 28402, 10, -4 },
{ 22295, 10, -4 },
{ 57596, 10, -4 },
{ 62596, 10, -4 },
{ 22295, 10, -4 },
{ 28573, 10, -4 },
{ 66257, 10, -4 },
{ 72256, 10, -4 },
{ 80916, 10, -4 },
{ 74917, 10, -4 },
{ 80916, 10, -4 },
{ 75916, 10, -4 },
{ 62079, 10, -4 },
{ 37318, 10, -4 },
{ 2, 10, 0 },
{ 90229, 10, -4 },
{ 90913, 10, -4 },
{ 53016, 10, -4 },
{ 37489, 10, -4 },
{ 20172, 10, -4 },
{ 28916, 10, -4 },
{ 32101, 10, -4 },
{ 49002, 10, -4 },
{ 37382, 10, -4 },
{ 25561, 10, -4 },
{ 56787, 10, -4 },
{ 45408, 10, -4 },
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{ 22315, 10, -4 },
{ 19175, 10, -4 },
{ 16938, 10, -4 },
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{ 16914, 10, -4 },
{ 34779, 10, -4 },
{ 66257, 10, -4 },
{ 73065, 10, -4 },
{ 8014, 10, -3 },
{ 71696, 10, -4 },
{ 83898, 10, -4 },
{ 71167, 10, -4 },
{ 71167, 10, -4 },
{ 42633, 10, -4 },
{ 14578, 10, -4 },
{ 92488, 10, -4 },
{ 96003, 10, -4 },
{ 8797, 10, -3 },
{ 90762, 10, -4 },
{ 97111, 10, -4 },
{ 91064, 10, -4 },
{ 55637, 10, -4 },
{ 47397, 10, -4 },
{ 50396, 10, -4 },
{ 89307, 10, -4 },
{ 42911, 10, -4 },
{ 14856, 10, -4 },
{ 29022, 10, -4 }
},
y {
{ 13014, 10, -4 },
{ 36289, 10, -4 },
{ 3689, 10, -4 },
{ -551, 10, -3 },
{ 30865, 10, -4 },
{ -7664, 10, -4 },
{ 10943, 10, -4 },
{ 5596, 10, -4 },
{ 20943, 10, -4 },
{ -4307, 10, -4 },
{ 10735, 10, -4 },
{ 5943, 10, -4 },
{ 2629, 10, -3 },
{ 1137, 10, -4 },
{ 21151, 10, -4 },
{ -9455, 10, -4 },
{ 5702, 10, -4 },
{ 25943, 10, -4 },
{ -2717, 10, -4 },
{ 26184, 10, -4 },
{ -19454, 10, -4 },
{ 20943, 10, -4 },
{ -5305, 10, -4 },
{ -305, 10, -4 },
{ 25943, 10, -4 },
{ 17015, 10, -4 },
{ 8355, 10, -4 },
{ 22673, 10, -4 },
{ -24304, 10, -4 },
{ -24602, 10, -4 },
{ 3337, 10, -4 },
{ 16772, 10, -4 },
{ 269, 10, -2 },
{ -34303, 10, -4 },
{ -346, 10, -2 },
{ -39451, 10, -4 },
{ 2448, 10, -4 },
{ 29443, 10, -4 },
{ -10494, 10, -4 },
{ 13824, 10, -4 },
{ 1209, 10, -3 },
{ 29317, 10, -4 },
{ -13708, 10, -4 },
{ -3666, 10, -4 },
{ -10636, 10, -4 },
{ 11059, 10, -4 },
{ 2581, 10, -4 },
{ 344, 10, -4 },
{ 32143, 10, -4 },
{ -7636, 10, -4 },
{ 32384, 10, -4 },
{ 23105, 10, -4 },
{ 39451, 10, -4 },
{ 14743, 10, -4 },
{ -11452, 10, -4 },
{ 29283, 10, -4 },
{ 31241, 10, -4 },
{ 22451, 10, -4 },
{ 1234, 10, -3 },
{ 437, 10, -3 },
{ -21113, 10, -4 },
{ -21594, 10, -4 },
{ -2437, 10, -4 },
{ 5596, 10, -4 },
{ 9111, 10, -4 },
{ 10574, 10, -4 },
{ 16621, 10, -4 },
{ 2297, 10, -3 },
{ 32519, 10, -4 },
{ 2952, 10, -3 },
{ 2128, 10, -3 },
{ -11708, 10, -4 },
{ -3731, 10, -3 },
{ -37792, 10, -4 },
{ -4565, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
11,
12,
13,
21,
21,
24,
26,
29,
30,
34,
35
},
aid2 {
14,
37,
38,
16,
17,
1,
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 { 92, 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 3
},
{
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 '00000371F07A38000000000000000000000000000001600000003060
00000000000058010000001E00100800000F7CE19806320882C00600880221D218000200002000
0008888108008808343680B11186700026F60088B807FED8F38F8000000000000000C000060000
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,5S,7R,9E,11S,12S,14R,15S,16S)-16-benzyl-5,12-di
hydroxy-5,7,14-trimethyl-13-methylene-18-oxo-17-azatricyclo[9.7.0.01,15]octade
ca-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,5S,7R,9E,11S,12S,14R,15S,16S)-5,12-dihydroxy-5,7,14-trimethyl-13-m
ethylene-18-oxo-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-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,5S,7R,9E<
/I>,11S,12S,14R,15S,16S)-16-benzyl-5,12-dih
ydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15<
/SUP>]octadeca-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,5S,7R,9E,11S,12S,14R,15S,16S)-16-benzyl-5,12-di
hydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octa
deca-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,5S,7R,9E,11S,12S,14R,15S,16S)-5,7,14-trimethyl-
13-methylidene-5,12-bis(oxidanyl)-18-oxidanylidene-16-(phenylmethyl)-17-azatri
cyclo[9.7.0.01,15]octadeca-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,5S,7R,9E,11S,12S,14R,15S,16S)-16-benzyl-5,12-dihydroxy-18-keto-5,7
,14-trimethyl-13-methylene-17-azatricyclo[9.7.0.01,15]octadeca-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/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(
16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,
11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9+,15-14-/t18-,1
9+,23-,24+,25-,26-,27-,29-,30-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NAEWXXDGBKTIMN-MSDSEGNUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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=CC2C(C(=C)C(C3C2(C(C=CC(C1)(C)O)OC(=O)C)C(=O)NC3CC4=
CC=CC=C4)C)O"
},
{
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](C(=C)[C@@H]([C@H]3[C@@]2([C@@H
](/C=C\[C@@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O"
},
{
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 { 959, 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 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}