PC-Compounds ::= {
{
id {
id cid 10030135
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
19,
20,
20,
20,
21,
21,
22,
23,
24,
24,
26,
27,
28,
29,
30,
31,
32,
32,
32,
33,
33,
34,
35,
35,
36,
37,
38,
39,
39,
40
},
aid2 {
11,
12,
18,
32,
25,
52,
26,
53,
25,
28,
31,
37,
58,
38,
59,
14,
19,
44,
12,
13,
14,
15,
16,
17,
20,
41,
22,
42,
18,
23,
43,
19,
21,
18,
25,
24,
45,
46,
47,
26,
48,
29,
30,
27,
28,
27,
31,
33,
35,
36,
34,
49,
50,
51,
34,
37,
38,
36,
54,
55,
39,
40,
40,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
triple,
triple,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 12,
bottom 13,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 15,
bottom 11,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 20,
bottom 17,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 22,
bottom 11,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 18,
bottom 23,
below 43,
parity clockwise,
type tetrahedral
},
planar {
left 35,
ltop 29,
lbottom 54,
right 36,
rtop 30,
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
},
conformers {
{
x {
{ 61409, 10, -4 },
{ 67709, 10, -4 },
{ 34911, 10, -4 },
{ 105373, 10, -4 },
{ 37095, 10, -4 },
{ 78665, 10, -4 },
{ 114811, 10, -4 },
{ 87716, 10, -4 },
{ 124642, 10, -4 },
{ 70072, 10, -4 },
{ 61411, 10, -4 },
{ 70072, 10, -4 },
{ 52311, 10, -4 },
{ 61411, 10, -4 },
{ 70232, 10, -4 },
{ 78732, 10, -4 },
{ 52231, 10, -4 },
{ 61252, 10, -4 },
{ 78732, 10, -4 },
{ 4371, 10, -3 },
{ 87671, 10, -4 },
{ 46089, 10, -4 },
{ 60526, 10, -4 },
{ 87671, 10, -4 },
{ 43552, 10, -4 },
{ 96732, 10, -4 },
{ 96732, 10, -4 },
{ 8742, 10, -3 },
{ 32062, 10, -4 },
{ 45045, 10, -4 },
{ 10617, 10, -3 },
{ 7755, 10, -3 },
{ 96732, 10, -4 },
{ 10617, 10, -3 },
{ 26198, 10, -4 },
{ 3137, 10, -3 },
{ 96471, 10, -4 },
{ 116001, 10, -4 },
{ 10617, 10, -3 },
{ 116001, 10, -4 },
{ 52395, 10, -4 },
{ 61411, 10, -4 },
{ 78291, 10, -4 },
{ 70072, 10, -4 },
{ 46871, 10, -4 },
{ 38376, 10, -4 },
{ 40548, 10, -4 },
{ 876, 10, -2 },
{ 78651, 10, -4 },
{ 83652, 10, -4 },
{ 7645, 10, -3 },
{ 34935, 10, -4 },
{ 105349, 10, -4 },
{ 2, 10, 0 },
{ 26595, 10, -4 },
{ 106098, 10, -4 },
{ 121358, 10, -4 },
{ 87596, 10, -4 },
{ 130023, 10, -4 }
},
y {
{ -21613, 10, -4 },
{ -39936, 10, -4 },
{ -27026, 10, -4 },
{ -1685, 10, -3 },
{ -39696, 10, -4 },
{ 19418, 10, -4 },
{ -1081, 10, -4 },
{ 36285, 10, -4 },
{ 15344, 10, -4 },
{ 3392, 10, -4 },
{ -11608, 10, -4 },
{ -16608, 10, -4 },
{ -16677, 10, -4 },
{ -1608, 10, -4 },
{ -27023, 10, -4 },
{ -11608, 10, -4 },
{ -27093, 10, -4 },
{ -32301, 10, -4 },
{ -1608, 10, -4 },
{ -11577, 10, -4 },
{ -16955, 10, -4 },
{ 2139, 10, -4 },
{ -39458, 10, -4 },
{ 3738, 10, -4 },
{ -32059, 10, -4 },
{ -11816, 10, -4 },
{ -14, 10, -2 },
{ 14585, 10, -4 },
{ -5076, 10, -4 },
{ -42484, 10, -4 },
{ 3952, 10, -4 },
{ -38162, 10, -4 },
{ 20155, 10, -4 },
{ 14802, 10, -4 },
{ -19719, 10, -4 },
{ -34622, 10, -4 },
{ 31453, 10, -4 },
{ 20377, 10, -4 },
{ 37254, 10, -4 },
{ 31679, 10, -4 },
{ -10477, 10, -4 },
{ 6892, 10, -4 },
{ -29727, 10, -4 },
{ 9592, 10, -4 },
{ -6244, 10, -4 },
{ -8415, 10, -4 },
{ -1691, 10, -3 },
{ -23154, 10, -4 },
{ -44264, 10, -4 },
{ -37062, 10, -4 },
{ -3206, 10, -3 },
{ -20826, 10, -4 },
{ -2305, 10, -3 },
{ -19574, 10, -4 },
{ -38575, 10, -4 },
{ 43454, 10, -4 },
{ 348, 10, -2 },
{ 42484, 10, -4 },
{ 18423, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
15,
16,
16,
19,
21,
24,
26,
33,
33,
34,
37,
38,
39
},
aid2 {
1,
1,
20,
42,
43,
19,
21,
24,
26,
27,
27,
34,
37,
38,
39,
40,
40
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 144, 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 "2021.10.14"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
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 "2021.10.14"
},
value binary '00000371E07A3C000000000000000000000012000000000000003C60
C1020588000000F14000001E00100800000D6CC1980632CE82C00600C812A4D248088208002520
000888810E4CC80A263EC2B49B8771C867E011D8F947FFFDF7DEC1400340001A00008280068000
340000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,4S,5S,8R,11Z,15S)-21,24,28-trihydroxy-7-methoxy-5-meth
yl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15.018,27.020,25]no
nacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,4S,5S,8R,11Z,15S)-21,24,28-trihydroxy-7-methoxy-5-meth
yl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15.018,27.020,25]no
nacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,4S,5S,8R,11Z,15S
)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacycl
o[15.12.0.02,4.02,8.04,15.018,27.0
20,25]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carbox
ylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,4S,5S,8R,11Z,15S)-21,24,28-trihydroxy-7-methoxy-5-meth
yl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15.018,27.020,25]no
nacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,4S,5S,8R,11Z,15S)-7-methoxy-5-methyl-21,24,28-tris(oxi
danyl)-19,26-bis(oxidanylidene)-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15
.018,27.020,25]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxyl
ic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2R,4S,5S,8R,11Z,15S)-21,24,28-trihydroxy-19,26-diketo-7-m
ethoxy-5-methyl-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15.018,27.020,25]n
onacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-
8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32
)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/b4-3-/t12-,13+,18-,29-,30+
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AFMYMMXSQGUCBK-AKMKHHNQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "537.10598118"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H19NO9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "537.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(=C(C2C#CC=CC#CC3C14C2(O4)C5=CC(=C6C(=C5N3)C(=O)C7=C(C
=CC(=C7C6=O)O)O)O)OC)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1C(=C([C@H]2C#C/C=C\C#C[C@H]3[C@]14[C@]2(O4)C5=CC(=C
6C(=C5N3)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)OC)C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 166, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "537.10598118"
}
},
count {
heavy-atom 40,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}