PC-Compounds ::= {
{
id {
id cid 6438440
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
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,
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,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
29,
30,
31,
31,
31,
32,
33
},
aid2 {
5,
29,
20,
31,
19,
22,
11,
15,
11,
18,
19,
11,
22,
35,
30,
33,
56,
32,
33,
11,
12,
13,
14,
16,
17,
21,
15,
23,
20,
34,
24,
36,
37,
38,
39,
40,
41,
22,
26,
20,
28,
42,
25,
43,
27,
44,
27,
45,
30,
46,
47,
48,
49,
50,
51,
52,
32,
53,
54,
55,
57,
58
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 13,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 6,
bottom 7,
below 10,
parity any,
type tetrahedral
},
planar {
left 18,
ltop 6,
lbottom 22,
right 26,
rtop 46,
rbottom 30,
parity opposite,
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
},
conformers {
{
x {
{ 73929, 10, -4 },
{ 28068, 10, -4 },
{ 44638, 10, -4 },
{ 77825, 10, -4 },
{ 64147, 10, -4 },
{ 55128, 10, -4 },
{ 65945, 10, -4 },
{ 78136, 10, -4 },
{ 78413, 10, -4 },
{ 47967, 10, -4 },
{ 56057, 10, -4 },
{ 39877, 10, -4 },
{ 51057, 10, -4 },
{ 38387, 10, -4 },
{ 61057, 10, -4 },
{ 30742, 10, -4 },
{ 37458, 10, -4 },
{ 61364, 10, -4 },
{ 45646, 10, -4 },
{ 37218, 10, -4 },
{ 31787, 10, -4 },
{ 68628, 10, -4 },
{ 45711, 10, -4 },
{ 66404, 10, -4 },
{ 50849, 10, -4 },
{ 6049, 10, -3 },
{ 61265, 10, -4 },
{ 22651, 10, -4 },
{ 77019, 10, -4 },
{ 6868, 10, -3 },
{ 2, 10, 0 },
{ 68851, 10, -4 },
{ 84152, 10, -4 },
{ 33414, 10, -4 },
{ 71815, 10, -4 },
{ 2822, 10, -3 },
{ 25078, 10, -4 },
{ 33263, 10, -4 },
{ 43473, 10, -4 },
{ 35958, 10, -4 },
{ 31442, 10, -4 },
{ 32435, 10, -4 },
{ 39511, 10, -4 },
{ 72604, 10, -4 },
{ 47728, 10, -4 },
{ 5487, 10, -3 },
{ 64386, 10, -4 },
{ 17635, 10, -4 },
{ 22003, 10, -4 },
{ 82916, 10, -4 },
{ 78935, 10, -4 },
{ 71122, 10, -4 },
{ 23664, 10, -4 },
{ 14998, 10, -4 },
{ 16336, 10, -4 },
{ 7995, 10, -3 },
{ 63898, 10, -4 },
{ 90351, 10, -4 }
},
y {
{ 14896, 10, -4 },
{ -5656, 10, -4 },
{ -17695, 10, -4 },
{ -11341, 10, -4 },
{ 12817, 10, -4 },
{ -3436, 10, -4 },
{ 3866, 10, -4 },
{ -24149, 10, -4 },
{ -40327, 10, -4 },
{ 12817, 10, -4 },
{ 6939, 10, -4 },
{ 18694, 10, -4 },
{ 22327, 10, -4 },
{ 8727, 10, -4 },
{ 22327, 10, -4 },
{ 14627, 10, -4 },
{ 28397, 10, -4 },
{ -11702, 10, -4 },
{ -7746, 10, -4 },
{ -1623, 10, -4 },
{ 24572, 10, -4 },
{ -7415, 10, -4 },
{ 31267, 10, -4 },
{ 31267, 10, -4 },
{ 40327, 10, -4 },
{ -21664, 10, -4 },
{ 40327, 10, -4 },
{ 20505, 10, -4 },
{ 24406, 10, -4 },
{ -27402, 10, -4 },
{ 253, 10, -4 },
{ -37401, 10, -4 },
{ -32138, 10, -4 },
{ 12429, 10, -4 },
{ 5862, 10, -4 },
{ 20291, 10, -4 },
{ 12105, 10, -4 },
{ 8963, 10, -4 },
{ 29897, 10, -4 },
{ 34413, 10, -4 },
{ 26898, 10, -4 },
{ 30738, 10, -4 },
{ 31195, 10, -4 },
{ 31195, 10, -4 },
{ 45685, 10, -4 },
{ -24282, 10, -4 },
{ 45685, 10, -4 },
{ 24149, 10, -4 },
{ 14339, 10, -4 },
{ 2249, 10, -3 },
{ 30303, 10, -4 },
{ 26322, 10, -4 },
{ 5255, 10, -4 },
{ 3917, 10, -4 },
{ -4748, 10, -4 },
{ -18221, 10, -4 },
{ -4113, 10, -3 },
{ -32031, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
11,
13,
13,
15,
23,
24,
25,
30
},
aid2 {
30,
33,
32,
33,
10,
15,
23,
24,
25,
27,
27,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 945, 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 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 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 '00000371E07BB800000000000000000000000000000162C580003040
0000000000005801C000001E00140000000E0CC19E063FD097D99400A8033577740282882DB132
A029D980F874D88A6822C099B5952008689502D8C9A71080C00F80000000000200000000000000
040000000000000000'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 "(9S,14E)-9-(1,1-dimethylallyl)-14-(1H-imidazol-5-ylmethyle
ne)-2,11-dimethoxy-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10
-tetraene-12,15-dione"
},
{
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 "(9S,14E)-14-(1H-imidazol-5-ylmethylidene)-2,11-dimethoxy-9
-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,
5,7,10-tetraene-12,15-dione"
},
{
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 "(9S,14E)-14-(1H-imidazol-5-ylmethylid
ene)-2,11-dimethoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.0
1,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione"
},
{
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 "(9S,14E)-14-(1H-imidazol-5-ylmethylidene)-2,11-dimethoxy-9
-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,
5,7,10-tetraene-12,15-dione"
},
{
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 "(9S,14E)-14-(1H-imidazol-5-ylmethylidene)-2,11-dimethoxy-9
-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,
5,7,10-tetraene-12,15-dione"
},
{
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 "(9S,14E)-9-(1,1-dimethylallyl)-14-(1H-imidazol-5-ylmethyle
ne)-2,11-dimethoxy-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10
-tetraene-12,15-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(
11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2
,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SOHAVULMGIITDH-WNYKETQYSA-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 "447.19065430"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H25N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C=C)C12C=C(C(=O)N3C1(NC(=O)C3=CC4=CN=CN4)N(C5=CC=CC=
C25)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C=C)[C@]12C=C(C(=O)N\3C1(NC(=O)/C3=C\C4=CN=CN4)N(C5=
CC=CC=C25)OC)OC"
},
{
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 { 998, 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 "447.19065430"
}
},
count {
heavy-atom 33,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}