PC-Compounds ::= {
{
id {
id cid 1077532
},
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
},
element {
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
24,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
23,
25,
8,
19,
20,
14,
23,
52,
19,
26,
25,
26,
28,
20,
54,
9,
10,
32,
11,
33,
34,
12,
35,
36,
13,
37,
38,
13,
39,
40,
41,
42,
15,
16,
43,
17,
44,
45,
18,
46,
47,
18,
48,
49,
50,
51,
22,
21,
23,
24,
24,
25,
53,
27,
29,
31,
30,
55,
30,
56,
57,
58,
59,
60
},
order {
double,
double,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 35737, 10, -4 },
{ 79717, 10, -4 },
{ 62118, 10, -4 },
{ 44455, 10, -4 },
{ 79717, 10, -4 },
{ 88378, 10, -4 },
{ 44416, 10, -4 },
{ 62233, 10, -4 },
{ 53631, 10, -4 },
{ 70951, 10, -4 },
{ 53747, 10, -4 },
{ 71066, 10, -4 },
{ 62464, 10, -4 },
{ 35814, 10, -4 },
{ 26663, 10, -4 },
{ 34807, 10, -4 },
{ 2, 10, 0 },
{ 25033, 10, -4 },
{ 71057, 10, -4 },
{ 53057, 10, -4 },
{ 53057, 10, -4 },
{ 71057, 10, -4 },
{ 44416, 10, -4 },
{ 62118, 10, -4 },
{ 79717, 10, -4 },
{ 88378, 10, -4 },
{ 97317, 10, -4 },
{ 97317, 10, -4 },
{ 106378, 10, -4 },
{ 106378, 10, -4 },
{ 97201, 10, -4 },
{ 56828, 10, -4 },
{ 51444, 10, -4 },
{ 47538, 10, -4 },
{ 77069, 10, -4 },
{ 73004, 10, -4 },
{ 47629, 10, -4 },
{ 51694, 10, -4 },
{ 73254, 10, -4 },
{ 77159, 10, -4 },
{ 58534, 10, -4 },
{ 66504, 10, -4 },
{ 35465, 10, -4 },
{ 21633, 10, -4 },
{ 29742, 10, -4 },
{ 41007, 10, -4 },
{ 35479, 10, -4 },
{ 14998, 10, -4 },
{ 15834, 10, -4 },
{ 26972, 10, -4 },
{ 19379, 10, -4 },
{ 49836, 10, -4 },
{ 62189, 10, -4 },
{ 39035, 10, -4 },
{ 97245, 10, -4 },
{ 111735, 10, -4 },
{ 111735, 10, -4 },
{ 91002, 10, -4 },
{ 9713, 10, -3 },
{ 103401, 10, -4 }
},
y {
{ 6777, 10, -4 },
{ 21502, 10, -4 },
{ -8845, 10, -4 },
{ 21743, 10, -4 },
{ -8498, 10, -4 },
{ 6502, 10, -4 },
{ -874, 10, -3 },
{ -18844, 10, -4 },
{ -23944, 10, -4 },
{ -23744, 10, -4 },
{ -33943, 10, -4 },
{ -33743, 10, -4 },
{ -38843, 10, -4 },
{ 26777, 10, -4 },
{ 22745, 10, -4 },
{ 36726, 10, -4 },
{ 30202, 10, -4 },
{ 38843, 10, -4 },
{ -3498, 10, -4 },
{ -3706, 10, -4 },
{ 671, 10, -3 },
{ 6502, 10, -4 },
{ 11743, 10, -4 },
{ 11848, 10, -4 },
{ 11502, 10, -4 },
{ -3498, 10, -4 },
{ -8845, 10, -4 },
{ 11848, 10, -4 },
{ -3706, 10, -4 },
{ 671, 10, -3 },
{ -18844, 10, -4 },
{ -15806, 10, -4 },
{ -18143, 10, -4 },
{ -25091, 10, -4 },
{ -2475, 10, -3 },
{ -17893, 10, -4 },
{ -32937, 10, -4 },
{ -39793, 10, -4 },
{ -39544, 10, -4 },
{ -32596, 10, -4 },
{ -43638, 10, -4 },
{ -43546, 10, -4 },
{ 20586, 10, -4 },
{ 1912, 10, -3 },
{ 17363, 10, -4 },
{ 36702, 10, -4 },
{ 42889, 10, -4 },
{ 33865, 10, -4 },
{ 2561, 10, -3 },
{ 44732, 10, -4 },
{ 41386, 10, -4 },
{ 24823, 10, -4 },
{ 18048, 10, -4 },
{ -566, 10, -3 },
{ 18048, 10, -4 },
{ -6827, 10, -4 },
{ 9831, 10, -4 },
{ -18772, 10, -4 },
{ -25044, 10, -4 },
{ -18916, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
6,
6,
19,
20,
21,
22,
22,
26,
27,
28,
29
},
aid2 {
19,
20,
19,
26,
25,
26,
28,
22,
21,
24,
24,
25,
27,
29,
30,
30
}
}
}
}
}
},
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 { 987, 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 4
},
{
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 3
},
{
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 '00000371E07BB0000000000000000000000000000001800000003040
81000000000000800000001E00100000000C28C18004030003C00000A80223767400800001A002
0009088128005888000A00C9000400000016028881C31000000000000000000000000000000000
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 "7-cyclohexyl-N-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-t
riazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide"
},
{
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 "7-cyclohexyl-N-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-t
riazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide"
},
{
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 "7-cyclohexyl-N-cyclopentyl-6-imino-11-methyl-2-oxo-
1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5
-carboxamide"
},
{
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 "7-cyclohexyl-N-cyclopentyl-6-imino-11-methyl-2-oxo-1,7,9-t
riazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide"
},
{
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 "6-azanylidene-7-cyclohexyl-N-cyclopentyl-11-methyl-2-oxida
nylidene-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-c
arboxamide"
},
{
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 "7-cyclohexyl-N-cyclopentyl-6-imino-2-keto-11-methyl-1,7,9-
triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H29N5O2/c1-15-8-7-13-28-21(15)27-22-19(24(28)3
1)14-18(23(30)26-16-9-5-6-10-16)20(25)29(22)17-11-3-2-4-12-17/h7-8,13-14,16-17
,25H,2-6,9-12H2,1H3,(H,26,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PMBBLHWSKNDLKJ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.23212518"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H29N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCCC4)C(=O)NC5CCCC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCCC4)C(=O)NC5CCCC5"
},
{
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 "419.23212518"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}