PC-Compounds ::= {
{
id {
id cid 6440491
},
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
},
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,
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,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
29,
30,
31,
32
},
aid2 {
6,
29,
15,
46,
17,
22,
11,
17,
20,
11,
16,
11,
22,
36,
30,
32,
55,
31,
32,
11,
12,
13,
14,
18,
19,
21,
15,
33,
34,
16,
23,
17,
35,
24,
37,
38,
39,
40,
41,
42,
22,
26,
28,
43,
25,
44,
27,
45,
27,
47,
30,
48,
49,
50,
51,
52,
53,
54,
31,
56,
57
},
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,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 13,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 6,
bottom 7,
below 10,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 13,
bottom 17,
below 35,
parity any,
type tetrahedral
},
planar {
left 20,
ltop 5,
lbottom 22,
right 26,
rtop 48,
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
},
conformers {
{
x {
{ 71278, 10, -4 },
{ 25416, 10, -4 },
{ 41987, 10, -4 },
{ 75173, 10, -4 },
{ 52477, 10, -4 },
{ 61496, 10, -4 },
{ 63294, 10, -4 },
{ 75485, 10, -4 },
{ 75762, 10, -4 },
{ 45316, 10, -4 },
{ 53406, 10, -4 },
{ 37226, 10, -4 },
{ 35736, 10, -4 },
{ 48406, 10, -4 },
{ 34567, 10, -4 },
{ 58406, 10, -4 },
{ 42994, 10, -4 },
{ 2809, 10, -3 },
{ 34806, 10, -4 },
{ 58713, 10, -4 },
{ 29136, 10, -4 },
{ 65976, 10, -4 },
{ 43059, 10, -4 },
{ 63753, 10, -4 },
{ 48198, 10, -4 },
{ 57839, 10, -4 },
{ 58614, 10, -4 },
{ 2, 10, 0 },
{ 74368, 10, -4 },
{ 66028, 10, -4 },
{ 662, 10, -2 },
{ 815, 10, -2 },
{ 34313, 10, -4 },
{ 29547, 10, -4 },
{ 33907, 10, -4 },
{ 69164, 10, -4 },
{ 25568, 10, -4 },
{ 22426, 10, -4 },
{ 30612, 10, -4 },
{ 40822, 10, -4 },
{ 33306, 10, -4 },
{ 28791, 10, -4 },
{ 29784, 10, -4 },
{ 3686, 10, -3 },
{ 69952, 10, -4 },
{ 20414, 10, -4 },
{ 45077, 10, -4 },
{ 52219, 10, -4 },
{ 61735, 10, -4 },
{ 14984, 10, -4 },
{ 19352, 10, -4 },
{ 80264, 10, -4 },
{ 76284, 10, -4 },
{ 68471, 10, -4 },
{ 77299, 10, -4 },
{ 61247, 10, -4 },
{ 87699, 10, -4 }
},
y {
{ 14896, 10, -4 },
{ -5656, 10, -4 },
{ -17695, 10, -4 },
{ -11341, 10, -4 },
{ -3436, 10, -4 },
{ 12817, 10, -4 },
{ 3866, 10, -4 },
{ -24149, 10, -4 },
{ -40327, 10, -4 },
{ 12817, 10, -4 },
{ 6939, 10, -4 },
{ 18694, 10, -4 },
{ 8727, 10, -4 },
{ 22327, 10, -4 },
{ -1623, 10, -4 },
{ 22327, 10, -4 },
{ -7746, 10, -4 },
{ 14627, 10, -4 },
{ 28397, 10, -4 },
{ -11702, 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 },
{ -37401, 10, -4 },
{ -32138, 10, -4 },
{ 14762, 10, -4 },
{ 8358, 10, -4 },
{ -7788, 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 },
{ -1992, 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 },
{ -18221, 10, -4 },
{ -4113, 10, -3 },
{ -32031, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
11,
14,
14,
15,
16,
23,
24,
25,
30
},
aid2 {
30,
32,
31,
32,
12,
10,
16,
23,
2,
24,
25,
27,
27,
31
}
}
}
}
}
},
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 { 874, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BB800000000000000000000000000000162C580003C40
0000000000005801C000001E00140800000E1CE19E063FD097D99200A8033577740282802DB112
A029D981F874D88A7832C099B19460086C9502D8C9A7B8D9E38F80000000000200000000000000
040000000000000000'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 "(14E)-9-(1,1-dimethylallyl)-11-hydroxy-14-(1H-imidazol-5-y
lmethylene)-2-methoxy-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7
-triene-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 "2021.10.14"
},
value sval "(14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methox
y-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca
-3,5,7-triene-12,15-dione"
},
{
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 "(14E)-11-hydroxy-14-(1H-imidazol-5-ylmethyli
dene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-dione"
},
{
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 "(14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methox
y-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca
-3,5,7-triene-12,15-dione"
},
{
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 "(14E)-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-meth
ylbut-3-en-2-yl)-11-oxidanyl-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadec
a-3,5,7-triene-12,15-dione"
},
{
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 "(14E)-9-(1,1-dimethylallyl)-11-hydroxy-14-(1H-imidazol-5-y
lmethylene)-2-methoxy-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7
-triene-12,15-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10
-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,1
8,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HHLNXXASUKFCCX-LICLKQGHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 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 "435.19065430"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H25N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "435.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C=C)C12CC(C(=O)N3C1(NC(=O)C3=CC4=CN=CN4)N(C5=CC=CC=C
25)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C=C)C12CC(C(=O)N\3C1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=C
C=C25)OC)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 { 111, 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 "435.19065430"
}
},
count {
heavy-atom 32,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}