PC-Compounds ::= {
{
id {
id cid 44373525
},
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 {
i,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
22,
13,
29,
16,
54,
15,
27,
73,
29,
32,
12,
15,
44,
10,
11,
13,
15,
12,
14,
39,
16,
19,
40,
18,
41,
21,
42,
17,
20,
17,
43,
22,
23,
45,
46,
24,
47,
48,
49,
50,
25,
51,
52,
53,
30,
31,
26,
55,
27,
56,
28,
57,
58,
32,
33,
32,
34,
59,
35,
36,
60,
37,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
38,
71,
38,
72,
74
},
order {
single,
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,
double,
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 9,
above 10,
top 11,
bottom 13,
below 15,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 12,
bottom 14,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 16,
bottom 19,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 10,
bottom 18,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 9,
bottom 21,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 11,
bottom 17,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 5,
top 25,
bottom 32,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 26,
top 32,
bottom 34,
below 59,
parity any,
type tetrahedral
},
planar {
left 19,
ltop 11,
lbottom 47,
right 24,
rtop 55,
rbottom 26,
parity opposite,
type planar
},
planar {
left 21,
ltop 13,
lbottom 51,
right 25,
rtop 27,
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 {
{ 2, 10, 0 },
{ 7364, 10, -3 },
{ 46497, 10, -4 },
{ 68315, 10, -4 },
{ 95839, 10, -4 },
{ 7364, 10, -3 },
{ 75871, 10, -4 },
{ 51096, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 5532, 10, -3 },
{ 43359, 10, -4 },
{ 63981, 10, -4 },
{ 3732, 10, -3 },
{ 58646, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 34786, 10, -4 },
{ 63981, 10, -4 },
{ 2868, 10, -3 },
{ 68981, 10, -4 },
{ 2868, 10, -3 },
{ 34957, 10, -4 },
{ 72641, 10, -4 },
{ 7864, 10, -3 },
{ 81301, 10, -4 },
{ 873, 10, -2 },
{ 873, 10, -2 },
{ 76228, 10, -4 },
{ 43702, 10, -4 },
{ 26384, 10, -4 },
{ 823, 10, -2 },
{ 96613, 10, -4 },
{ 97297, 10, -4 },
{ 86651, 10, -4 },
{ 43874, 10, -4 },
{ 26556, 10, -4 },
{ 353, 10, -2 },
{ 40622, 10, -4 },
{ 55368, 10, -4 },
{ 43766, 10, -4 },
{ 6479, 10, -3 },
{ 41042, 10, -4 },
{ 52479, 10, -4 },
{ 32566, 10, -4 },
{ 28699, 10, -4 },
{ 63981, 10, -4 },
{ 25559, 10, -4 },
{ 23322, 10, -4 },
{ 318, 10, -2 },
{ 65206, 10, -4 },
{ 32683, 10, -4 },
{ 24712, 10, -4 },
{ 41164, 10, -4 },
{ 70522, 10, -4 },
{ 79449, 10, -4 },
{ 86524, 10, -4 },
{ 7808, 10, -3 },
{ 90282, 10, -4 },
{ 49018, 10, -4 },
{ 20962, 10, -4 },
{ 98872, 10, -4 },
{ 102387, 10, -4 },
{ 94354, 10, -4 },
{ 97146, 10, -4 },
{ 103495, 10, -4 },
{ 97448, 10, -4 },
{ 89271, 10, -4 },
{ 9227, 10, -3 },
{ 8403, 10, -3 },
{ 49295, 10, -4 },
{ 2124, 10, -3 },
{ 95692, 10, -4 },
{ 35407, 10, -4 }
},
y {
{ 21218, 10, -4 },
{ 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 },
{ 5943, 10, -4 },
{ 10735, 10, -4 },
{ 1137, 10, -4 },
{ 2629, 10, -3 },
{ 21151, 10, -4 },
{ -9455, 10, -4 },
{ 25943, 10, -4 },
{ 5702, 10, -4 },
{ -2717, 10, -4 },
{ 26184, 10, -4 },
{ -19454, 10, -4 },
{ 20943, 10, -4 },
{ -5305, 10, -4 },
{ 25943, 10, -4 },
{ -305, 10, -4 },
{ 17015, 10, -4 },
{ 1819, 10, -3 },
{ -24304, 10, -4 },
{ -24602, 10, -4 },
{ 8355, 10, -4 },
{ 3337, 10, -4 },
{ 16772, 10, -4 },
{ 23051, 10, -4 },
{ -34303, 10, -4 },
{ -346, 10, -2 },
{ -39451, 10, -4 },
{ 33, 10, -2 },
{ 27143, 10, -4 },
{ -10494, 10, -4 },
{ 1209, 10, -3 },
{ 29441, 10, -4 },
{ -13708, 10, -4 },
{ -3666, 10, -4 },
{ -10636, 10, -4 },
{ 32143, 10, -4 },
{ 11059, 10, -4 },
{ 2581, 10, -4 },
{ 344, 10, -4 },
{ -7636, 10, -4 },
{ 30919, 10, -4 },
{ 30949, 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 },
{ 10574, 10, -4 },
{ 16621, 10, -4 },
{ 2297, 10, -3 },
{ 17432, 10, -4 },
{ 25671, 10, -4 },
{ 2867, 10, -3 },
{ -3731, 10, -3 },
{ -37792, 10, -4 },
{ -11708, 10, -4 },
{ -4565, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
12,
13,
16,
23,
23,
27,
28,
30,
31,
36,
37
},
aid2 {
11,
14,
19,
18,
2,
3,
30,
31,
5,
34,
36,
37,
38,
38
}
}
}
}
}
},
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 { 105, 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 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 5
},
{
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 '00000371F07A38000002000000000000000000000001600000003040
00000000000040010000001E00300800000F7CE39806320882C006008802A1D218020200002000
0008888148008808343680B11186700026F60088B807FED8E38F80000000000000000000000000
000000000000000000'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 "[(3Z,9E)-16-benzyl-5,12-dihydroxy-13-(iodomethyl)-5,7,14-t
rimethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-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
[(3Z,9E)-5,12-dihydroxy-13-(iodomethyl)-5,7,14-trimethyl-6,18-dioxo-16-(pheny
lmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-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 "[(3Z,9E)-16-benzyl-5,12-dihydroxy-13-(iodome
thyl)-5,7,14-trimethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octade
ca-3,9,13-trien-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 "[(3Z,9E)-16-benzyl-5,12-dihydroxy-13-(iodomethyl)-5,7,14-t
rimethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-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 "[(3Z,9E)-13-(iodanylmethyl)-5,7,14-trimethyl-5,12-bis(oxid
anyl)-6,18-bis(oxidanylidene)-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]oct
adeca-3,9,13-trien-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
[(3Z,9E)-16-benzyl-5,12-dihydroxy-13-(iodomethyl)-6,18-diketo-5,7,14-trimethy
l-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-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/C30H36INO6/c1-17-9-8-12-22-26(34)21(16-31)18(2)25
-23(15-20-10-6-5-7-11-20)32-28(36)30(22,25)24(38-19(3)33)13-14-29(4,37)27(17)3
5/h5-8,10-14,17,22-26,34,37H,9,15-16H2,1-4H3,(H,32,36)/b12-8+,14-13-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GXBTXQSJIVYYOL-JUDANRDHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "633.15874"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H36INO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "633.5"
},
{
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(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=
CC=CC=C4)C)CI)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C/C=C/C2C(C(=C(C3C2(C(/C=C\C(C1=O)(C)O)OC(=O)C)C(=O)NC3
CC4=CC=CC=C4)C)CI)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 "633.15874"
}
},
count {
heavy-atom 38,
atom-chiral 8,
atom-chiral-def 0,
atom-chiral-undef 8,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}