PC-Compounds ::= {
{
id {
id cid 21927377
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39,
40,
41
},
aid2 {
13,
15,
8,
15,
16,
11,
12,
17,
13,
14,
53,
25,
29,
64,
26,
30,
65,
9,
10,
13,
11,
42,
43,
12,
44,
45,
46,
47,
48,
49,
15,
18,
50,
19,
51,
52,
21,
54,
55,
20,
56,
57,
22,
58,
59,
23,
25,
27,
28,
24,
26,
29,
31,
30,
32,
60,
61,
33,
62,
34,
63,
35,
36,
38,
66,
39,
67,
37,
68,
37,
69,
40,
70,
41,
71,
72,
40,
73,
41,
74,
75,
76
},
order {
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 5,
top 15,
bottom 18,
below 50,
parity any,
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
},
conformers {
{
x {
{ 10061, 10, -3 },
{ 65968, 10, -4 },
{ 74629, 10, -4 },
{ 83289, 10, -4 },
{ 91949, 10, -4 },
{ 107698, 10, -4 },
{ 37899, 10, -4 },
{ 83289, 10, -4 },
{ 91949, 10, -4 },
{ 74629, 10, -4 },
{ 91949, 10, -4 },
{ 74629, 10, -4 },
{ 91949, 10, -4 },
{ 83289, 10, -4 },
{ 74629, 10, -4 },
{ 65968, 10, -4 },
{ 83289, 10, -4 },
{ 83289, 10, -4 },
{ 57308, 10, -4 },
{ 91949, 10, -4 },
{ 74629, 10, -4 },
{ 48648, 10, -4 },
{ 9298, 10, -3 },
{ 3957, 10, -3 },
{ 101027, 10, -4 },
{ 47617, 10, -4 },
{ 65968, 10, -4 },
{ 74629, 10, -4 },
{ 102765, 10, -4 },
{ 32892, 10, -4 },
{ 86301, 10, -4 },
{ 36464, 10, -4 },
{ 57308, 10, -4 },
{ 65968, 10, -4 },
{ 105871, 10, -4 },
{ 23107, 10, -4 },
{ 57308, 10, -4 },
{ 89408, 10, -4 },
{ 26678, 10, -4 },
{ 99193, 10, -4 },
{ 2, 10, 0 },
{ 98055, 10, -4 },
{ 9407, 10, -3 },
{ 72508, 10, -4 },
{ 68523, 10, -4 },
{ 9407, 10, -3 },
{ 98055, 10, -4 },
{ 68523, 10, -4 },
{ 72508, 10, -4 },
{ 88658, 10, -4 },
{ 61983, 10, -4 },
{ 69954, 10, -4 },
{ 97319, 10, -4 },
{ 8541, 10, -3 },
{ 89395, 10, -4 },
{ 81168, 10, -4 },
{ 77183, 10, -4 },
{ 61293, 10, -4 },
{ 53323, 10, -4 },
{ 102306, 10, -4 },
{ 52232, 10, -4 },
{ 65968, 10, -4 },
{ 79998, 10, -4 },
{ 113862, 10, -4 },
{ 35397, 10, -4 },
{ 80235, 10, -4 },
{ 40604, 10, -4 },
{ 51939, 10, -4 },
{ 65968, 10, -4 },
{ 111938, 10, -4 },
{ 18966, 10, -4 },
{ 51939, 10, -4 },
{ 85267, 10, -4 },
{ 24752, 10, -4 },
{ 101119, 10, -4 },
{ 13933, 10, -4 }
},
y {
{ -6949, 10, -4 },
{ 13051, 10, -4 },
{ -1949, 10, -4 },
{ -26949, 10, -4 },
{ 8051, 10, -4 },
{ 3137, 10, -3 },
{ -18928, 10, -4 },
{ -6949, 10, -4 },
{ -11949, 10, -4 },
{ -11949, 10, -4 },
{ -21949, 10, -4 },
{ -21949, 10, -4 },
{ -1949, 10, -4 },
{ 13051, 10, -4 },
{ 8051, 10, -4 },
{ -6949, 10, -4 },
{ -36949, 10, -4 },
{ 23051, 10, -4 },
{ -1949, 10, -4 },
{ 28051, 10, -4 },
{ -41949, 10, -4 },
{ -6949, 10, -4 },
{ 37938, 10, -4 },
{ -2898, 10, -4 },
{ 24, 10, -1 },
{ -16836, 10, -4 },
{ -36949, 10, -4 },
{ -51949, 10, -4 },
{ 40001, 10, -4 },
{ -10341, 10, -4 },
{ 45381, 10, -4 },
{ 6608, 10, -4 },
{ -41949, 10, -4 },
{ -56949, 10, -4 },
{ 49506, 10, -4 },
{ -8279, 10, -4 },
{ -51949, 10, -4 },
{ 54887, 10, -4 },
{ 867, 10, -3 },
{ 56949, 10, -4 },
{ 1227, 10, -4 },
{ -13025, 10, -4 },
{ -6123, 10, -4 },
{ -6123, 10, -4 },
{ -13025, 10, -4 },
{ -27775, 10, -4 },
{ -20872, 10, -4 },
{ -20872, 10, -4 },
{ -27775, 10, -4 },
{ 16151, 10, -4 },
{ -11698, 10, -4 },
{ -11698, 10, -4 },
{ 11151, 10, -4 },
{ -42775, 10, -4 },
{ -35872, 10, -4 },
{ 28877, 10, -4 },
{ 21975, 10, -4 },
{ 2801, 10, -4 },
{ 2801, 10, -4 },
{ 17933, 10, -4 },
{ -20977, 10, -4 },
{ -30749, 10, -4 },
{ -55049, 10, -4 },
{ 30701, 10, -4 },
{ -24601, 10, -4 },
{ 44103, 10, -4 },
{ 11222, 10, -4 },
{ -38849, 10, -4 },
{ -63149, 10, -4 },
{ 50784, 10, -4 },
{ -12893, 10, -4 },
{ -55049, 10, -4 },
{ 59501, 10, -4 },
{ 14563, 10, -4 },
{ 62842, 10, -4 },
{ 2505, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
14,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
38,
39
},
aid2 {
25,
29,
26,
30,
18,
23,
25,
27,
28,
24,
26,
29,
31,
30,
32,
33,
34,
35,
36,
38,
39,
37,
37,
40,
41,
40,
41
}
}
}
}
}
},
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 { 928, 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 3
},
{
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 3
},
{
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 '00000371F07FB000000000000000000000000000000162C000003C78
C102000000005801FE00001E00100000000CA8C19E043CC0F3C99000A803357754008280203102
2008D9A1B864980860F2C0D1B1942008609600C8C8071C89C08E80000000000200000000000000
040000000000000000'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 "9-benzyl-1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl
)-1,4,9-triazaspiro[5.5]undecane-2,5-dione"
},
{
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 "1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(phen
ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione"
},
{
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 "9-benzyl-1-[2-(1H-indol-3-yl)ethyl]-3-(1H-in
dol-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione"
},
{
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 "9-benzyl-1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl
)-1,4,9-triazaspiro[5.5]undecane-2,5-dione"
},
{
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 "1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(phen
ylmethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione"
},
{
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 "9-benzyl-1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl
)-1,4,9-triazaspiro[5.5]undecane-2,5-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H35N5O2/c40-32-31(20-26-22-36-30-13-7-5-11-28(
26)30)37-33(41)34(15-18-38(19-16-34)23-24-8-2-1-3-9-24)39(32)17-14-25-21-35-29
-12-6-4-10-27(25)29/h1-13,21-22,31,35-36H,14-20,23H2,(H,37,41)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JYHAPPFIYOTYIC-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 { 5, 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 "545.27907538"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H35N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "545.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCC12C(=O)NC(C(=O)N2CCC3=CNC4=CC=CC=C43)CC5=CNC6=CC=C
C=C65)CC7=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 "C1CN(CCC12C(=O)NC(C(=O)N2CCC3=CNC4=CC=CC=C43)CC5=CNC6=CC=C
C=C65)CC7=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 { 842, 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 "545.27907538"
}
},
count {
heavy-atom 41,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}