PC-Compounds ::= {
{
id {
id cid 6880170
},
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,
n,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
19,
21,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
32,
32,
33,
33,
34
},
aid2 {
18,
31,
34,
15,
18,
19,
8,
20,
22,
19,
20,
21,
24,
22,
25,
30,
10,
12,
16,
11,
35,
36,
13,
37,
38,
15,
39,
40,
14,
41,
42,
16,
43,
44,
45,
46,
47,
18,
20,
21,
23,
22,
48,
49,
50,
25,
26,
27,
28,
51,
29,
52,
29,
53,
54,
31,
55,
32,
33,
56,
34,
57,
58
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
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,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 4,
right 30,
rtop 31,
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
},
conformers {
{
x {
{ 72917, 10, -4 },
{ 82031, 10, -4 },
{ 59582, 10, -4 },
{ 81515, 10, -4 },
{ 63386, 10, -4 },
{ 93173, 10, -4 },
{ 99354, 10, -4 },
{ 81497, 10, -4 },
{ 36457, 10, -4 },
{ 26669, 10, -4 },
{ 2, 10, 0 },
{ 43126, 10, -4 },
{ 23119, 10, -4 },
{ 32906, 10, -4 },
{ 52913, 10, -4 },
{ 39575, 10, -4 },
{ 76541, 10, -4 },
{ 69725, 10, -4 },
{ 56391, 10, -4 },
{ 73478, 10, -4 },
{ 86482, 10, -4 },
{ 89572, 10, -4 },
{ 4662, 10, -3 },
{ 102955, 10, -4 },
{ 106045, 10, -4 },
{ 109804, 10, -4 },
{ 116199, 10, -4 },
{ 12001, 10, -3 },
{ 123228, 10, -4 },
{ 90149, 10, -4 },
{ 90132, 10, -4 },
{ 98212, 10, -4 },
{ 95105, 10, -4 },
{ 85105, 10, -4 },
{ 28974, 10, -4 },
{ 21401, 10, -4 },
{ 16168, 10, -4 },
{ 14534, 10, -4 },
{ 45431, 10, -4 },
{ 37858, 10, -4 },
{ 16982, 10, -4 },
{ 22921, 10, -4 },
{ 30601, 10, -4 },
{ 38174, 10, -4 },
{ 50608, 10, -4 },
{ 58181, 10, -4 },
{ 45644, 10, -4 },
{ 47937, 10, -4 },
{ 40561, 10, -4 },
{ 45302, 10, -4 },
{ 107821, 10, -4 },
{ 118047, 10, -4 },
{ 12414, 10, -3 },
{ 129288, 10, -4 },
{ 95524, 10, -4 },
{ 104112, 10, -4 },
{ 98741, 10, -4 },
{ 81452, 10, -4 }
},
y {
{ -27373, 10, -4 },
{ 36085, 10, -4 },
{ -15812, 10, -4 },
{ 5206, 10, -4 },
{ 1674, 10, -4 },
{ -17558, 10, -4 },
{ 1463, 10, -4 },
{ 15206, 10, -4 },
{ -28665, 10, -4 },
{ -26616, 10, -4 },
{ -34067, 10, -4 },
{ -21214, 10, -4 },
{ -43568, 10, -4 },
{ -45618, 10, -4 },
{ -23264, 10, -4 },
{ -38167, 10, -4 },
{ -10101, 10, -4 },
{ -17896, 10, -4 },
{ -5962, 10, -4 },
{ -644, 10, -4 },
{ -10127, 10, -4 },
{ -616, 10, -4 },
{ -3837, 10, -4 },
{ -15479, 10, -4 },
{ -5968, 10, -4 },
{ -23326, 10, -4 },
{ -3646, 10, -4 },
{ -21239, 10, -4 },
{ -11333, 10, -4 },
{ 20221, 10, -4 },
{ 30221, 10, -4 },
{ 36113, 10, -4 },
{ 45618, 10, -4 },
{ 45601, 10, -4 },
{ -2086, 10, -3 },
{ -23346, 10, -4 },
{ -29193, 10, -4 },
{ -36994, 10, -4 },
{ -15458, 10, -4 },
{ -17944, 10, -4 },
{ -44449, 10, -4 },
{ -49765, 10, -4 },
{ -51374, 10, -4 },
{ -48888, 10, -4 },
{ -29019, 10, -4 },
{ -26534, 10, -4 },
{ -39438, 10, -4 },
{ 2222, 10, -4 },
{ -2519, 10, -4 },
{ -9895, 10, -4 },
{ -292, 10, -2 },
{ 2272, 10, -4 },
{ -25863, 10, -4 },
{ -1002, 10, -3 },
{ 1713, 10, -3 },
{ 34207, 10, -4 },
{ 5064, 10, -3 },
{ 5061, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
17,
17,
17,
21,
24,
24,
25,
26,
27,
28,
31,
32,
33
},
aid2 {
31,
34,
18,
19,
20,
22,
19,
20,
21,
24,
22,
25,
18,
20,
21,
22,
25,
26,
27,
28,
29,
29,
32,
33,
34
}
}
}
}
}
},
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 { 871, 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 0
},
{
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 '00000371E07BB0000000000000000000000000000001624000003C40
81000000000058B1FE00001E00080000000C0CE19F0633F4BF081440A803BF73F404928C2D2532
A01D98213E7CD88C6EFAC4FDDB963DA8ECCE13C8E9E79C80800800000000000000200000000000
000040000000000000'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 "13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-2-furylmethyleneamin
o]-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,
7,9,11(16),14-heptaen-12-one"
},
{
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 "13-[2-(1-cyclohexenyl)ethyl]-17-[(E)-2-furanylmethylidenea
mino]-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3
,5,7,9,11(16),14-heptaen-12-one"
},
{
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 "13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-furan-2-ylmet
hylideneamino]-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.
011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one"
},
{
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 "13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-furan-2-ylmethyliden
eamino]-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1
,3,5,7,9,11(16),14-heptaen-12-one"
},
{
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 "13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-furan-2-ylmethyliden
eamino]-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1
,3,5,7,9,11(16),14-heptaen-12-one"
},
{
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 "13-[2-(cyclohexen-1-yl)ethyl]-17-[(E)-2-furfurylideneamino
]-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7
,9,11(16),14-heptaen-12-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H24N6O2/c1-17-28-24-22(26(33)31(17)14-13-18-8-
3-2-4-9-18)23-25(30-21-12-6-5-11-20(21)29-23)32(24)27-16-19-10-7-15-34-19/h5-8
,10-12,15-16H,2-4,9,13-14H2,1H3/b27-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WSFJMFPZQOFPCL-JVWAILMASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "452.19607403"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H24N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NC2=C(C3=NC4=CC=CC=C4N=C3N2N=CC5=CC=CO5)C(=O)N1CCC6=CC
CCC6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NC2=C(C3=NC4=CC=CC=C4N=C3N2/N=C/C5=CC=CO5)C(=O)N1CCC6=
CCCCC6"
},
{
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 { 889, 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 "452.19607403"
}
},
count {
heavy-atom 34,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}