PC-Compounds ::= {
{
id {
id cid 53298510
},
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
},
element {
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
13,
27,
14,
54,
15,
26,
73,
27,
31,
11,
15,
44,
9,
10,
13,
15,
11,
12,
38,
14,
19,
39,
17,
40,
16,
18,
41,
20,
42,
16,
43,
21,
22,
45,
46,
47,
48,
49,
23,
50,
24,
51,
52,
53,
29,
30,
25,
55,
26,
56,
28,
57,
58,
31,
32,
33,
31,
34,
59,
35,
60,
36,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
37,
71,
37,
72,
74
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 13,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 11,
bottom 12,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 14,
bottom 19,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 17,
bottom 9,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 18,
bottom 16,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 8,
bottom 20,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 10,
bottom 16,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 31,
bottom 24,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 25,
top 34,
bottom 31,
below 59,
parity counterclockwise,
type tetrahedral
},
planar {
left 19,
ltop 10,
lbottom 50,
right 23,
rtop 55,
rbottom 25,
parity opposite,
type planar
},
planar {
left 20,
ltop 13,
lbottom 51,
right 24,
rtop 26,
rbottom 56,
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
},
conformers {
{
x {
{ 67256, 10, -4 },
{ 40113, 10, -4 },
{ 61931, 10, -4 },
{ 89455, 10, -4 },
{ 67256, 10, -4 },
{ 69487, 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 },
{ 74917, 10, -4 },
{ 80916, 10, -4 },
{ 69844, 10, -4 },
{ 80916, 10, -4 },
{ 37318, 10, -4 },
{ 2, 10, 0 },
{ 75916, 10, -4 },
{ 90229, 10, -4 },
{ 80266, 10, -4 },
{ 90913, 10, -4 },
{ 37489, 10, -4 },
{ 20172, 10, -4 },
{ 28916, 10, -4 },
{ 32101, 10, -4 },
{ 49002, 10, -4 },
{ 37382, 10, -4 },
{ 25561, 10, -4 },
{ 58406, 10, -4 },
{ 45408, 10, -4 },
{ 46095, 10, -4 },
{ 26182, 10, -4 },
{ 22315, 10, -4 },
{ 19175, 10, -4 },
{ 16938, 10, -4 },
{ 25416, 10, -4 },
{ 57596, 10, -4 },
{ 58822, 10, -4 },
{ 22319, 10, -4 },
{ 16914, 10, -4 },
{ 34779, 10, -4 },
{ 64138, 10, -4 },
{ 73065, 10, -4 },
{ 8014, 10, -3 },
{ 71696, 10, -4 },
{ 83898, 10, -4 },
{ 42633, 10, -4 },
{ 14578, 10, -4 },
{ 92488, 10, -4 },
{ 96003, 10, -4 },
{ 8797, 10, -3 },
{ 82887, 10, -4 },
{ 85886, 10, -4 },
{ 77646, 10, -4 },
{ 90762, 10, -4 },
{ 97111, 10, -4 },
{ 91064, 10, -4 },
{ 42911, 10, -4 },
{ 14856, 10, -4 },
{ 89307, 10, -4 },
{ 29022, 10, -4 }
},
y {
{ 8531, 10, -4 },
{ 36289, 10, -4 },
{ 3689, 10, -4 },
{ -551, 10, -3 },
{ 2785, 10, -3 },
{ 695, 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 },
{ 25943, 10, -4 },
{ -305, 10, -4 },
{ 1819, 10, -3 },
{ 17015, 10, -4 },
{ -24304, 10, -4 },
{ -24602, 10, -4 },
{ 8355, 10, -4 },
{ 3337, 10, -4 },
{ 23051, 10, -4 },
{ 16772, 10, -4 },
{ -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 },
{ 15116, 10, -4 },
{ -11452, 10, -4 },
{ 29283, 10, -4 },
{ 31241, 10, -4 },
{ 22451, 10, -4 },
{ -21113, 10, -4 },
{ -21594, 10, -4 },
{ -2437, 10, -4 },
{ 5596, 10, -4 },
{ 9111, 10, -4 },
{ 17432, 10, -4 },
{ 25671, 10, -4 },
{ 2867, 10, -3 },
{ 10574, 10, -4 },
{ 16621, 10, -4 },
{ 2297, 10, -3 },
{ -3731, 10, -3 },
{ -37792, 10, -4 },
{ -11708, 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 {
8,
9,
10,
11,
12,
13,
14,
22,
22,
26,
28,
29,
30,
35,
36
},
aid2 {
15,
38,
39,
17,
18,
1,
2,
29,
30,
4,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 996, 10, 0 }
},
{
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 6
},
{
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
00000000000058010000001E00100800000F7CE19806320882C006008802A1D218020200002000
0008888148008808343680B11186700026F60088B807FED8F38F8000000000000000C000060000
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,7R,9E,11S,12S,14R,15S,16S)-16-benzyl-5,12-di
hydroxy-5,7,14-trimethyl-13-methylene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]oc
tadeca-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,7R,9E,11S,12S,14R,15S,16S)-5,12-dihydroxy-5,7,14-trimethyl-13-m
ethylene-6,18-dioxo-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,5R,7R,9E<
/I>,11S,12S,14R,15S,16S)-16-benzyl-5,12-dih
ydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01
,15]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,5R,7R,9E,11S,12S,14R,15S,16S)-16-benzyl-5,12-di
hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]
octadeca-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,7R,9E,11S,12S,14R,15S,16S)-5,7,14-trimethyl-
13-methylidene-5,12-bis(oxidanyl)-6,18-bis(oxidanylidene)-16-(phenylmethyl)-17
-azatricyclo[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,5R,7R,9E,11S,12S,14R,15S,16S)-16-benzyl-5,12-dihydroxy-6,18-diketo
-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/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(
16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6
-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14-/t17-,1
8+,22-,23+,24-,25-,26-,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 "SDZRWUKZFQQKKV-PDMLSBOVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "507.26208790"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H37NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "507.6"
},
{
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=O)(C)O)OC(=O)C)C(=O)NC3CC
4=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=O)(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 { 113, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "507.26208790"
}
},
count {
heavy-atom 37,
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
}
}
}