PC-Compounds ::= {
{
id {
id cid 60160124
},
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
},
element {
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,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48
},
aid2 {
21,
22,
29,
5,
10,
21,
11,
22,
12,
20,
23,
10,
20,
21,
22,
25,
20,
29,
64,
12,
14,
13,
15,
49,
19,
50,
14,
16,
51,
17,
52,
53,
18,
54,
55,
18,
56,
57,
58,
59,
24,
60,
61,
26,
62,
63,
27,
28,
30,
31,
32,
33,
34,
65,
35,
66,
39,
37,
67,
38,
68,
40,
69,
41,
70,
36,
71,
36,
72,
73,
42,
74,
42,
75,
44,
45,
43,
76,
43,
77,
78,
79,
46,
80,
47,
81,
48,
82,
48,
83,
84
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 4,
top 7,
bottom 12,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 13,
bottom 15,
below 49,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 19,
bottom 10,
below 50,
parity counterclockwise,
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
},
conformers {
{
x {
{ 5273, 10, -3 },
{ 5273, 10, -3 },
{ 49068, 10, -4 },
{ 65298, 10, -4 },
{ 65298, 10, -4 },
{ 78958, 10, -4 },
{ 65868, 10, -4 },
{ 5, 10, 0 },
{ 63081, 10, -4 },
{ 73958, 10, -4 },
{ 73958, 10, -4 },
{ 82049, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 73798, 10, -4 },
{ 91719, 10, -4 },
{ 82778, 10, -4 },
{ 91799, 10, -4 },
{ 91559, 10, -4 },
{ 68958, 10, -4 },
{ 55836, 10, -4 },
{ 55836, 10, -4 },
{ 84836, 10, -4 },
{ 98991, 10, -4 },
{ 4, 10, 0 },
{ 80769, 10, -4 },
{ 96912, 10, -4 },
{ 108501, 10, -4 },
{ 53136, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 86647, 10, -4 },
{ 70824, 10, -4 },
{ 104343, 10, -4 },
{ 115933, 10, -4 },
{ 113854, 10, -4 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 47258, 10, -4 },
{ 82579, 10, -4 },
{ 66756, 10, -4 },
{ 2, 10, 0 },
{ 72634, 10, -4 },
{ 51325, 10, -4 },
{ 37312, 10, -4 },
{ 45447, 10, -4 },
{ 31434, 10, -4 },
{ 35502, 10, -4 },
{ 79304, 10, -4 },
{ 86433, 10, -4 },
{ 87988, 10, -4 },
{ 71618, 10, -4 },
{ 67706, 10, -4 },
{ 93764, 10, -4 },
{ 97835, 10, -4 },
{ 86751, 10, -4 },
{ 78769, 10, -4 },
{ 97899, 10, -4 },
{ 93935, 10, -4 },
{ 96445, 10, -4 },
{ 88648, 10, -4 },
{ 89976, 10, -4 },
{ 89143, 10, -4 },
{ 65602, 10, -4 },
{ 91015, 10, -4 },
{ 10979, 10, -3 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 92813, 10, -4 },
{ 6718, 10, -3 },
{ 103054, 10, -4 },
{ 121829, 10, -4 },
{ 118461, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 86224, 10, -4 },
{ 6059, 10, -3 },
{ 138, 10, -2 },
{ 70112, 10, -4 },
{ 57491, 10, -4 },
{ 34791, 10, -4 },
{ 47969, 10, -4 },
{ 25268, 10, -4 },
{ 31858, 10, -4 }
},
y {
{ 44, 10, -4 },
{ 35149, 10, -4 },
{ -5702, 10, -4 },
{ 12596, 10, -4 },
{ 22596, 10, -4 },
{ -7792, 10, -4 },
{ 1718, 10, -4 },
{ 17596, 10, -4 },
{ -15882, 10, -4 },
{ 7596, 10, -4 },
{ 27596, 10, -4 },
{ 1718, 10, -4 },
{ 22596, 10, -4 },
{ 12596, 10, -4 },
{ 38011, 10, -4 },
{ 27665, 10, -4 },
{ 43289, 10, -4 },
{ 38081, 10, -4 },
{ 4808, 10, -4 },
{ -7792, 10, -4 },
{ 9549, 10, -4 },
{ 25644, 10, -4 },
{ -15882, 10, -4 },
{ -1883, 10, -4 },
{ 17596, 10, -4 },
{ -25018, 10, -4 },
{ -11664, 10, -4 },
{ 1207, 10, -4 },
{ -14837, 10, -4 },
{ 8936, 10, -4 },
{ 26256, 10, -4 },
{ -33108, 10, -4 },
{ -26063, 10, -4 },
{ -18356, 10, -4 },
{ -5484, 10, -4 },
{ -15265, 10, -4 },
{ 8936, 10, -4 },
{ 26256, 10, -4 },
{ -22927, 10, -4 },
{ -42244, 10, -4 },
{ -35199, 10, -4 },
{ 17596, 10, -4 },
{ -43289, 10, -4 },
{ -32063, 10, -4 },
{ -21882, 10, -4 },
{ -40153, 10, -4 },
{ -29972, 10, -4 },
{ -39108, 10, -4 },
{ 30738, 10, -4 },
{ -2666, 10, -4 },
{ 9496, 10, -4 },
{ 43815, 10, -4 },
{ 36856, 10, -4 },
{ 21812, 10, -4 },
{ 28678, 10, -4 },
{ 48048, 10, -4 },
{ 48018, 10, -4 },
{ 36973, 10, -4 },
{ 43901, 10, -4 },
{ 8626, 10, -4 },
{ 10283, 10, -4 },
{ -19349, 10, -4 },
{ -11422, 10, -4 },
{ -21546, 10, -4 },
{ -1358, 10, -3 },
{ 7272, 10, -4 },
{ 3567, 10, -4 },
{ 31626, 10, -4 },
{ -3246, 10, -3 },
{ -21047, 10, -4 },
{ -2442, 10, -3 },
{ -3568, 10, -4 },
{ -19414, 10, -4 },
{ 3567, 10, -4 },
{ 31626, 10, -4 },
{ -47259, 10, -4 },
{ -35847, 10, -4 },
{ 17596, 10, -4 },
{ -48953, 10, -4 },
{ -32711, 10, -4 },
{ -16218, 10, -4 },
{ -45817, 10, -4 },
{ -29324, 10, -4 },
{ -44124, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
wedge-down,
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 {
4,
4,
5,
8,
8,
10,
11,
12,
24,
24,
25,
25,
26,
26,
27,
28,
30,
31,
32,
33,
34,
35,
37,
38,
39,
39,
40,
41,
44,
45,
46,
47
},
aid2 {
5,
21,
22,
21,
22,
7,
15,
19,
27,
28,
30,
31,
32,
33,
34,
35,
37,
38,
40,
41,
36,
36,
42,
42,
44,
45,
43,
43,
46,
47,
48,
48
}
}
}
}
}
},
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 { 127, 10, 1 }
},
{
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 1
},
{
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 7
},
{
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 '00000371F07FB0000000000000000000000000000001620000003060
C1830000000040815400001E00180000000C28C1980431C083C00000A802255274008200012502
001F88010864C8886032C09D91942108688722C8C9A71888808E00000000000000000000000000
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 "N-[(4S,5R)-3,4-dibenzyl-1',3'-dioxo-2
'-phenyl-spiro[4H-imidazole-5,5
'-8,9,10,10a-tetrahydro-7H-[1,2,4]triazolo[1,2-a]cinnoline]-2-yl]benzamide"
},
{
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 "N-[(4S,5R)-1',3'-dioxo-2
'-phenyl-3,4-bis(phenylmethyl)-2-spiro[4H-imidazole-5,5
'-8,9,10,10a-tetrahydro-7H-[1,2,4]triazolo[1,2-a]cinnoline]yl]benzamide"
},
{
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 "N-[(4S,5R)-3,4-dibenzyl-1',3&apo
s;-dioxo-2'-phenylspiro[4H-imidazole-5,5'-8,9,10,10a-t
etrahydro-7H-[1,2,4]triazolo[1,2-a]cinnoline]-2-yl]benzamide"
},
{
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 "N-[(4S,5R)-3,4-dibenzyl-1',3'-dioxo-2
'-phenylspiro[4H-imidazole-5,5
'-8,9,10,10a-tetrahydro-7H-[1,2,4]triazolo[1,2-a]cinnoline]-2-yl]benzamide"
},
{
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 "N-[(4S,5R)-1',3'-bis(oxidanylidene)-2
'-phenyl-3,4-bis(phenylmethyl)spiro[4H-imidazole-5,5
'-8,9,10,10a-tetrahydro-7H-[1,2,4]triazolo[1,2-a]cinnoline]-2-yl]benzamide"
},
{
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 "N-[(4R,5S)-1,5-dibenzyl-1',3'-diketo-2
'-phenyl-spiro[2-imidazoline-4,5
'-8,9,10,10a-tetrahydro-7H-[1,2,4]triazolo[1,2-a]cinnoline]-2-yl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C39H36N6O3/c46-35(30-19-9-3-10-20-30)40-36-41-39(
34(25-28-15-5-1-6-16-28)42(36)27-29-17-7-2-8-18-29)26-31-21-13-14-24-33(31)44-
37(47)43(38(48)45(39)44)32-22-11-4-12-23-32/h1-12,15-20,22-23,26,33-34H,13-14,
21,24-25,27H2,(H,40,41,46)/t33?,34-,39+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VJWPFYUWRBJBTF-JJYJJZIZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 62, 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 "636.28488903"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H36N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "636.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2=CC3(C(N(C(=N3)NC(=O)C4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC
=CC=C6)N7C(=O)N(C(=O)N7C2C1)C8=CC=CC=C8"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2=C[C@]3([C@@H](N(C(=N3)NC(=O)C4=CC=CC=C4)CC5=CC=CC=C
5)CC6=CC=CC=C6)N7C(=O)N(C(=O)N7C2C1)C8=CC=CC=C8"
},
{
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 { 886, 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 "636.28488903"
}
},
count {
heavy-atom 48,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}