PC-Compounds ::= {
{
id {
id cid 60160126
},
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
element {
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
18,
18,
19,
21,
21,
21,
24,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
39,
39,
40,
41,
41,
42,
42,
43,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
51,
51,
51,
52
},
aid2 {
20,
23,
32,
22,
23,
27,
43,
29,
38,
51,
11,
14,
20,
14,
17,
23,
15,
17,
21,
18,
22,
20,
22,
26,
17,
29,
15,
16,
53,
54,
19,
55,
19,
56,
57,
24,
25,
58,
59,
60,
61,
62,
27,
28,
30,
31,
33,
34,
63,
35,
36,
64,
37,
65,
39,
66,
67,
38,
68,
38,
69,
41,
42,
40,
70,
40,
71,
44,
45,
72,
46,
73,
47,
74,
75,
76,
77,
48,
78,
49,
79,
50,
80,
50,
81,
52,
82,
52,
83,
84,
85,
86,
87,
88
},
order {
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 8,
top 9,
bottom 15,
below 16,
parity clockwise,
type tetrahedral
}
},
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
conformers {
{
x {
{ 5273, 10, -3 },
{ 98991, 10, -4 },
{ 5273, 10, -3 },
{ 93638, 10, -4 },
{ 51325, 10, -4 },
{ 102872, 10, -4 },
{ 7935, 10, -3 },
{ 65298, 10, -4 },
{ 82049, 10, -4 },
{ 68958, 10, -4 },
{ 65298, 10, -4 },
{ 5, 10, 0 },
{ 84836, 10, -4 },
{ 73958, 10, -4 },
{ 65868, 10, -4 },
{ 82619, 10, -4 },
{ 78958, 10, -4 },
{ 73958, 10, -4 },
{ 82619, 10, -4 },
{ 55836, 10, -4 },
{ 63081, 10, -4 },
{ 55836, 10, -4 },
{ 91559, 10, -4 },
{ 91279, 10, -4 },
{ 67148, 10, -4 },
{ 4, 10, 0 },
{ 6127, 10, -3 },
{ 77093, 10, -4 },
{ 94782, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 108501, 10, -4 },
{ 65338, 10, -4 },
{ 81161, 10, -4 },
{ 100659, 10, -4 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 75283, 10, -4 },
{ 11058, 10, -3 },
{ 2, 10, 0 },
{ 96592, 10, -4 },
{ 110605, 10, -4 },
{ 45447, 10, -4 },
{ 103149, 10, -4 },
{ 120091, 10, -4 },
{ 10247, 10, -3 },
{ 116483, 10, -4 },
{ 105228, 10, -4 },
{ 12217, 10, -3 },
{ 112415, 10, -4 },
{ 73472, 10, -4 },
{ 114739, 10, -4 },
{ 62768, 10, -4 },
{ 60204, 10, -4 },
{ 87988, 10, -4 },
{ 77944, 10, -4 },
{ 69973, 10, -4 },
{ 58774, 10, -4 },
{ 57941, 10, -4 },
{ 94379, 10, -4 },
{ 96648, 10, -4 },
{ 88179, 10, -4 },
{ 80738, 10, -4 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 109364, 10, -4 },
{ 114698, 10, -4 },
{ 61693, 10, -4 },
{ 87327, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 138, 10, -2 },
{ 90426, 10, -4 },
{ 113126, 10, -4 },
{ 40431, 10, -4 },
{ 41803, 10, -4 },
{ 50463, 10, -4 },
{ 97252, 10, -4 },
{ 124698, 10, -4 },
{ 99948, 10, -4 },
{ 122649, 10, -4 },
{ 100621, 10, -4 },
{ 128067, 10, -4 },
{ 116059, 10, -4 },
{ 68456, 10, -4 },
{ 69828, 10, -4 },
{ 78488, 10, -4 },
{ 116028, 10, -4 }
},
y {
{ 12726, 10, -4 },
{ 108, 10, -2 },
{ 47832, 10, -4 },
{ 27273, 10, -4 },
{ -1938, 10, -3 },
{ 3724, 10, -4 },
{ -39741, 10, -4 },
{ 25279, 10, -4 },
{ 14401, 10, -4 },
{ 4891, 10, -4 },
{ 35279, 10, -4 },
{ 30279, 10, -4 },
{ -32, 10, -2 },
{ 20279, 10, -4 },
{ 14401, 10, -4 },
{ 25279, 10, -4 },
{ 4891, 10, -4 },
{ 40279, 10, -4 },
{ 35279, 10, -4 },
{ 22232, 10, -4 },
{ -32, 10, -2 },
{ 38326, 10, -4 },
{ 17491, 10, -4 },
{ 40279, 10, -4 },
{ -12335, 10, -4 },
{ 30279, 10, -4 },
{ -20425, 10, -4 },
{ -1338, 10, -3 },
{ -2154, 10, -4 },
{ 38939, 10, -4 },
{ 21619, 10, -4 },
{ 1389, 10, -3 },
{ -29561, 10, -4 },
{ -22516, 10, -4 },
{ -10244, 10, -4 },
{ 38939, 10, -4 },
{ 21619, 10, -4 },
{ -30606, 10, -4 },
{ 23672, 10, -4 },
{ 30279, 10, -4 },
{ -1938, 10, -3 },
{ -9199, 10, -4 },
{ -2747, 10, -3 },
{ 30363, 10, -4 },
{ 26762, 10, -4 },
{ -2747, 10, -3 },
{ -17289, 10, -4 },
{ 40144, 10, -4 },
{ 36543, 10, -4 },
{ -26425, 10, -4 },
{ -47832, 10, -4 },
{ 43235, 10, -4 },
{ 1977, 10, -3 },
{ 11879, 10, -4 },
{ 22179, 10, -4 },
{ 45028, 10, -4 },
{ 45028, 10, -4 },
{ 126, 10, -3 },
{ -6667, 10, -4 },
{ 3491, 10, -3 },
{ 43379, 10, -4 },
{ 45648, 10, -4 },
{ -8364, 10, -4 },
{ 44309, 10, -4 },
{ 16249, 10, -4 },
{ 7751, 10, -4 },
{ 13674, 10, -4 },
{ -34576, 10, -4 },
{ -23164, 10, -4 },
{ 44309, 10, -4 },
{ 16249, 10, -4 },
{ 30279, 10, -4 },
{ -20028, 10, -4 },
{ -3535, 10, -4 },
{ -23826, 10, -4 },
{ -32486, 10, -4 },
{ -31114, 10, -4 },
{ 28447, 10, -4 },
{ 22613, 10, -4 },
{ -33134, 10, -4 },
{ -16641, 10, -4 },
{ 44293, 10, -4 },
{ 38459, 10, -4 },
{ -31441, 10, -4 },
{ -44187, 10, -4 },
{ -52848, 10, -4 },
{ -51476, 10, -4 },
{ 49299, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
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 {
8,
8,
11,
12,
12,
14,
25,
25,
26,
26,
27,
28,
30,
31,
33,
34,
35,
35,
36,
37,
39,
39,
41,
42,
44,
45,
46,
47,
48,
49
},
aid2 {
11,
20,
22,
20,
22,
9,
27,
28,
30,
31,
33,
34,
36,
37,
38,
38,
41,
42,
40,
40,
44,
45,
46,
47,
48,
49,
50,
50,
52,
52
}
}
}
}
}
},
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 { 14, 10, 2 }
},
{
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 7
},
{
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 9
},
{
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 '00000371F07FB800000000000000000000000000000162C000003060
C1820000000040015400001E00080000000C0CE1980633CE83000400A80225527C008208012522
001F88010E6CC88C6732C4BD9B9C31286FC737C8E9A798F82E8E20000008000800004000001000
100000000000000000'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 "benzyl (8R)-2'-benzoylimino-3
'-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1,3-dioxo-2-phenyl-spiro[5H-[1,2,4]tr
iazolo[1,2-a]pyridazine-8,5'-imidazolidine]-1'-carboxylate"
},
{
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 "(8R)-2'-benzoylimino-3
'-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1,3-dioxo-2-phenyl-1
'-spiro[5H-[1,2,4]triazolo[1,2-a]pyridazine-8,5'-imidazolidine]carboxylic acid
(phenylmethyl) ester"
},
{
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 "benzyl
(8R)-2'-benzoylimino-3'-[(2,4-dimethoxyphenyl)methyl]-6-meth
yl-1,3-dioxo-2-phenylspiro[5H-[1,2,4]triazolo[1,2-a]pyridazine-8,5&apos
;-imidazolidine]-1'-carboxylate"
},
{
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 "benzyl (8R)-2'-benzoylimino-3
'-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1,3-dioxo-2-phenylspiro[5H-[1,2,4]tri
azolo[1,2-a]pyridazine-8,5'-imidazolidine]-1'-carboxylate"
},
{
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 "(phenylmethyl) (8R)-3
'-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1,3-bis(oxidanylidene)-2-phenyl-2
'-(phenylcarbonylimino)spiro[5H-[1,2,4]triazolo[1,2-a]pyridazine-8,5
'-imidazolidine]-1'-carboxylate"
},
{
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 "(8R)-2'-benzoylimino-3
'-(2,4-dimethoxybenzyl)-1,3-diketo-6-methyl-2-phenyl-spiro[5H-[1,2,4]triazolo[
1,2-a]pyridazine-8,5'-imidazolidine]-1'-carboxylic acid benzyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C39H36N6O7/c1-27-22-39(45-37(48)43(36(47)42(45)23
-27)31-17-11-6-12-18-31)26-41(24-30-19-20-32(50-2)21-33(30)51-3)35(40-34(46)29
-15-9-5-10-16-29)44(39)38(49)52-25-28-13-7-4-8-14-28/h4-22H,23-26H2,1-3H3/t39-
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XSMDLBXCVSJSIT-LDLOPFEMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "700.26454751"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H36N6O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "700.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2(CN(C(=NC(=O)C3=CC=CC=C3)N2C(=O)OCC4=CC=CC=C4)CC5=C
(C=C(C=C5)OC)OC)N6C(=O)N(C(=O)N6C1)C7=CC=CC=C7"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C[C@]2(CN(C(=NC(=O)C3=CC=CC=C3)N2C(=O)OCC4=CC=CC=C4)CC
5=C(C=C(C=C5)OC)OC)N6C(=O)N(C(=O)N6C1)C7=CC=CC=C7"
},
{
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 { 125, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "700.26454751"
}
},
count {
heavy-atom 52,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}