PC-Compounds ::= {
{
id {
id cid 60158525
},
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
},
element {
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,
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,
3,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
39,
39,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
45,
45,
45
},
aid2 {
21,
22,
30,
41,
29,
38,
45,
7,
12,
21,
13,
22,
18,
23,
24,
13,
23,
21,
22,
25,
23,
29,
60,
14,
15,
46,
16,
18,
16,
17,
19,
47,
48,
49,
20,
50,
51,
52,
53,
20,
54,
55,
56,
57,
26,
58,
59,
27,
28,
30,
31,
32,
61,
33,
62,
35,
34,
36,
63,
37,
64,
37,
65,
38,
66,
39,
40,
38,
67,
68,
42,
69,
43,
70,
71,
72,
73,
44,
74,
44,
75,
76,
77,
78,
79
},
order {
double,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 6,
top 14,
bottom 15,
below 46,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 16,
bottom 9,
below 18,
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
},
conformers {
{
x {
{ 5273, 10, -3 },
{ 5273, 10, -3 },
{ 51325, 10, -4 },
{ 98849, 10, -4 },
{ 7935, 10, -3 },
{ 65298, 10, -4 },
{ 65298, 10, -4 },
{ 68958, 10, -4 },
{ 82049, 10, -4 },
{ 5, 10, 0 },
{ 84836, 10, -4 },
{ 73958, 10, -4 },
{ 73958, 10, -4 },
{ 82619, 10, -4 },
{ 73798, 10, -4 },
{ 82619, 10, -4 },
{ 91719, 10, -4 },
{ 65868, 10, -4 },
{ 82778, 10, -4 },
{ 91799, 10, -4 },
{ 55836, 10, -4 },
{ 55836, 10, -4 },
{ 78958, 10, -4 },
{ 63081, 10, -4 },
{ 4, 10, 0 },
{ 67148, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 94782, 10, -4 },
{ 6127, 10, -3 },
{ 77093, 10, -4 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 65338, 10, -4 },
{ 100659, 10, -4 },
{ 81161, 10, -4 },
{ 2, 10, 0 },
{ 75283, 10, -4 },
{ 110605, 10, -4 },
{ 96592, 10, -4 },
{ 45447, 10, -4 },
{ 116483, 10, -4 },
{ 10247, 10, -3 },
{ 112415, 10, -4 },
{ 73472, 10, -4 },
{ 79304, 10, -4 },
{ 71618, 10, -4 },
{ 67706, 10, -4 },
{ 87988, 10, -4 },
{ 93764, 10, -4 },
{ 97835, 10, -4 },
{ 62768, 10, -4 },
{ 60204, 10, -4 },
{ 86751, 10, -4 },
{ 78769, 10, -4 },
{ 97899, 10, -4 },
{ 93935, 10, -4 },
{ 58774, 10, -4 },
{ 57941, 10, -4 },
{ 82315, 10, -4 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 80738, 10, -4 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 61693, 10, -4 },
{ 87327, 10, -4 },
{ 138, 10, -2 },
{ 113126, 10, -4 },
{ 90426, 10, -4 },
{ 40431, 10, -4 },
{ 41803, 10, -4 },
{ 50463, 10, -4 },
{ 122649, 10, -4 },
{ 99948, 10, -4 },
{ 116059, 10, -4 },
{ 68456, 10, -4 },
{ 69828, 10, -4 },
{ 78488, 10, -4 }
},
y {
{ 43762, 10, -4 },
{ 8656, 10, -4 },
{ -2345, 10, -3 },
{ 2911, 10, -4 },
{ -43811, 10, -4 },
{ 31209, 10, -4 },
{ 21209, 10, -4 },
{ 821, 10, -4 },
{ 10331, 10, -4 },
{ 26209, 10, -4 },
{ -727, 10, -3 },
{ 36209, 10, -4 },
{ 16209, 10, -4 },
{ 31209, 10, -4 },
{ 46624, 10, -4 },
{ 21209, 10, -4 },
{ 36277, 10, -4 },
{ 10331, 10, -4 },
{ 51902, 10, -4 },
{ 46693, 10, -4 },
{ 34256, 10, -4 },
{ 18162, 10, -4 },
{ 821, 10, -4 },
{ -727, 10, -3 },
{ 26209, 10, -4 },
{ -16405, 10, -4 },
{ 17549, 10, -4 },
{ 34869, 10, -4 },
{ -6224, 10, -4 },
{ -24495, 10, -4 },
{ -1745, 10, -3 },
{ 17549, 10, -4 },
{ 34869, 10, -4 },
{ -33631, 10, -4 },
{ -14314, 10, -4 },
{ -26586, 10, -4 },
{ 26209, 10, -4 },
{ -34676, 10, -4 },
{ -13269, 10, -4 },
{ -2345, 10, -3 },
{ -3154, 10, -3 },
{ -21359, 10, -4 },
{ -3154, 10, -3 },
{ -30495, 10, -4 },
{ -51902, 10, -4 },
{ 3935, 10, -3 },
{ 52428, 10, -4 },
{ 45469, 10, -4 },
{ 18109, 10, -4 },
{ 30425, 10, -4 },
{ 37291, 10, -4 },
{ 157, 10, -2 },
{ 7809, 10, -4 },
{ 56661, 10, -4 },
{ 5663, 10, -3 },
{ 45586, 10, -4 },
{ 52514, 10, -4 },
{ -281, 10, -3 },
{ -10737, 10, -4 },
{ -12934, 10, -4 },
{ 12179, 10, -4 },
{ 40239, 10, -4 },
{ -12434, 10, -4 },
{ 12179, 10, -4 },
{ 40239, 10, -4 },
{ -38647, 10, -4 },
{ -27234, 10, -4 },
{ 26209, 10, -4 },
{ -7605, 10, -4 },
{ -24098, 10, -4 },
{ -27896, 10, -4 },
{ -36556, 10, -4 },
{ -35184, 10, -4 },
{ -20711, 10, -4 },
{ -37204, 10, -4 },
{ -35511, 10, -4 },
{ -48257, 10, -4 },
{ -56918, 10, -4 },
{ -55546, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
10,
10,
12,
13,
25,
25,
26,
26,
27,
28,
30,
31,
32,
33,
34,
35,
35,
36,
39,
40,
42,
43
},
aid2 {
7,
21,
22,
21,
22,
15,
9,
27,
28,
30,
31,
32,
33,
34,
36,
37,
37,
38,
39,
40,
38,
42,
43,
44,
44
}
}
}
}
}
},
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 { 121, 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 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 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 '00000371F07FB8000000000000000000000000000001620000003060
C1820000000040815000001E00180000000C2CC1980633C683C00400A802255274008208012522
001F88010E6CC88C6732C4BD9B9431286FC737C8E9A798F82E8E20000008000800004000001000
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 "N-[(5R)-3-[(2,4-dimethoxyphenyl)methyl]-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-[(5R)-3-[(2,4-dimethoxyphenyl)methyl]-1',3'-dioxo-2
'-phenyl-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-[(5R)-3-[(2,4-dimethoxyphenyl)methyl]-1&ap
os;,3'-dioxo-2'-phenylspiro[4H-imidazole-5,5'-8,9,10,10<
I>a-tetrahydro-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-[(5R)-3-[(2,4-dimethoxyphenyl)methyl]-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-[(5R)-3-[(2,4-dimethoxyphenyl)methyl]-1',3
'-bis(oxidanylidene)-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 "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(4R)-1-(2,4-dimethoxybenzyl)-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/C34H34N6O5/c1-44-27-18-17-25(29(19-27)45-2)21-37-
22-34(36-31(37)35-30(41)23-11-5-3-6-12-23)20-24-13-9-10-16-28(24)39-32(42)38(3
3(43)40(34)39)26-14-7-4-8-15-26/h3-8,11-12,14-15,17-20,28H,9-10,13,16,21-22H2,
1-2H3,(H,35,36,41)/t28?,34-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OEEIPHYYTRDXAC-UEQQQCIWSA-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 "606.25906821"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H34N6O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "606.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=C(C=C1)CN2CC3(C=C4CCCCC4N5N3C(=O)N(C5=O)C6=CC=CC=
C6)N=C2NC(=O)C7=CC=CC=C7)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=C(C=C1)CN2C[C@]3(C=C4CCCCC4N5N3C(=O)N(C5=O)C6=CC=
CC=C6)N=C2NC(=O)C7=CC=CC=C7)OC"
},
{
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 { 107, 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 "606.25906821"
}
},
count {
heavy-atom 45,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}