PC-Compounds ::= {
{
id {
id cid 21926238
},
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,
89,
90,
91
},
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,
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,
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,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
29,
30,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46
},
aid2 {
13,
15,
8,
15,
16,
11,
12,
17,
13,
14,
58,
27,
30,
75,
28,
31,
76,
9,
10,
13,
11,
47,
48,
12,
49,
50,
51,
52,
53,
54,
15,
18,
55,
19,
56,
57,
20,
59,
60,
22,
61,
62,
23,
63,
64,
21,
65,
66,
24,
67,
68,
25,
27,
26,
28,
29,
69,
70,
30,
32,
31,
33,
71,
72,
34,
73,
74,
35,
36,
37,
77,
38,
78,
41,
79,
80,
39,
81,
40,
82,
39,
83,
40,
84,
85,
86,
42,
43,
44,
87,
45,
88,
46,
89,
46,
90,
91
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
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,
single
}
},
stereo {
tetrahedral {
center 14,
above 5,
top 15,
bottom 18,
below 55,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91
},
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 },
{ 91949, 10, -4 },
{ 91949, 10, -4 },
{ 48648, 10, -4 },
{ 10061, 10, -3 },
{ 9298, 10, -3 },
{ 3957, 10, -3 },
{ 101027, 10, -4 },
{ 47617, 10, -4 },
{ 10061, 10, -3 },
{ 102765, 10, -4 },
{ 32892, 10, -4 },
{ 86301, 10, -4 },
{ 36464, 10, -4 },
{ 10927, 10, -3 },
{ 105871, 10, -4 },
{ 23107, 10, -4 },
{ 89408, 10, -4 },
{ 26678, 10, -4 },
{ 99193, 10, -4 },
{ 2, 10, 0 },
{ 10927, 10, -3 },
{ 11793, 10, -3 },
{ 10061, 10, -3 },
{ 11793, 10, -3 },
{ 10061, 10, -3 },
{ 10927, 10, -3 },
{ 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 },
{ 77183, 10, -4 },
{ 81168, 10, -4 },
{ 81168, 10, -4 },
{ 77183, 10, -4 },
{ 61293, 10, -4 },
{ 53323, 10, -4 },
{ 98055, 10, -4 },
{ 9407, 10, -3 },
{ 85843, 10, -4 },
{ 89829, 10, -4 },
{ 106715, 10, -4 },
{ 10273, 10, -3 },
{ 102306, 10, -4 },
{ 52232, 10, -4 },
{ 94504, 10, -4 },
{ 98489, 10, -4 },
{ 113862, 10, -4 },
{ 35397, 10, -4 },
{ 80235, 10, -4 },
{ 40604, 10, -4 },
{ 115376, 10, -4 },
{ 11139, 10, -3 },
{ 111938, 10, -4 },
{ 18966, 10, -4 },
{ 85267, 10, -4 },
{ 24752, 10, -4 },
{ 101119, 10, -4 },
{ 13933, 10, -4 },
{ 123299, 10, -4 },
{ 9524, 10, -3 },
{ 123299, 10, -4 },
{ 9524, 10, -3 },
{ 10927, 10, -3 }
},
y {
{ 15551, 10, -4 },
{ 35551, 10, -4 },
{ 20551, 10, -4 },
{ -4449, 10, -4 },
{ 30551, 10, -4 },
{ 5387, 10, -3 },
{ 3572, 10, -4 },
{ 15551, 10, -4 },
{ 10551, 10, -4 },
{ 10551, 10, -4 },
{ 551, 10, -4 },
{ 551, 10, -4 },
{ 20551, 10, -4 },
{ 35551, 10, -4 },
{ 30551, 10, -4 },
{ 15551, 10, -4 },
{ -14449, 10, -4 },
{ 45551, 10, -4 },
{ 20551, 10, -4 },
{ -19449, 10, -4 },
{ -29449, 10, -4 },
{ 50551, 10, -4 },
{ 15551, 10, -4 },
{ -34449, 10, -4 },
{ 60438, 10, -4 },
{ 19602, 10, -4 },
{ 465, 10, -2 },
{ 5664, 10, -4 },
{ -44449, 10, -4 },
{ 62501, 10, -4 },
{ 12159, 10, -4 },
{ 67881, 10, -4 },
{ 29108, 10, -4 },
{ -49449, 10, -4 },
{ 72006, 10, -4 },
{ 14222, 10, -4 },
{ 77387, 10, -4 },
{ 3117, 10, -3 },
{ 79449, 10, -4 },
{ 23727, 10, -4 },
{ -59449, 10, -4 },
{ -64449, 10, -4 },
{ -64449, 10, -4 },
{ -74449, 10, -4 },
{ -74449, 10, -4 },
{ -79449, 10, -4 },
{ 9475, 10, -4 },
{ 16377, 10, -4 },
{ 16377, 10, -4 },
{ 9475, 10, -4 },
{ -5275, 10, -4 },
{ 1628, 10, -4 },
{ 1628, 10, -4 },
{ -5275, 10, -4 },
{ 38651, 10, -4 },
{ 10802, 10, -4 },
{ 10802, 10, -4 },
{ 33651, 10, -4 },
{ -13372, 10, -4 },
{ -20275, 10, -4 },
{ 51377, 10, -4 },
{ 44475, 10, -4 },
{ 25301, 10, -4 },
{ 25301, 10, -4 },
{ -20525, 10, -4 },
{ -13623, 10, -4 },
{ -28372, 10, -4 },
{ -35275, 10, -4 },
{ -35525, 10, -4 },
{ -28623, 10, -4 },
{ 40433, 10, -4 },
{ 1523, 10, -4 },
{ -43372, 10, -4 },
{ -50275, 10, -4 },
{ 53201, 10, -4 },
{ -2101, 10, -4 },
{ 66603, 10, -4 },
{ 33722, 10, -4 },
{ -50525, 10, -4 },
{ -43623, 10, -4 },
{ 73284, 10, -4 },
{ 9607, 10, -4 },
{ 82001, 10, -4 },
{ 37063, 10, -4 },
{ 85342, 10, -4 },
{ 25005, 10, -4 },
{ -61349, 10, -4 },
{ -61349, 10, -4 },
{ -77549, 10, -4 },
{ -77549, 10, -4 },
{ -85649, 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,
22,
22,
23,
23,
25,
25,
26,
26,
30,
31,
32,
33,
35,
36,
37,
38,
41,
41,
42,
43,
44,
45
},
aid2 {
27,
30,
28,
31,
18,
25,
27,
26,
28,
30,
32,
31,
33,
35,
36,
37,
38,
39,
40,
39,
40,
42,
43,
44,
45,
46,
46
}
}
}
}
}
},
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 { 101, 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 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 12
},
{
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 "1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(6-ph
enylhexyl)-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-(6-ph
enylhexyl)-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 "1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylm
ethyl)-9-(6-phenylhexyl)-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 "1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(6-ph
enylhexyl)-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-(6-ph
enylhexyl)-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 "1-[2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethyl)-9-(6-ph
enylhexyl)-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/C39H45N5O2/c45-37-36(26-31-28-41-35-18-10-8-16-33
(31)35)42-38(46)39(44(37)23-19-30-27-40-34-17-9-7-15-32(30)34)20-24-43(25-21-3
9)22-11-2-1-4-12-29-13-5-3-6-14-29/h3,5-10,13-18,27-28,36,40-41H,1-2,4,11-12,1
9-26H2,(H,42,46)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HXYGTEUEIIRNFS-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 { 72, 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 "615.35732570"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H45N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "615.8"
},
{
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)CCCCCCC7=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)CCCCCCC7=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 "615.35732570"
}
},
count {
heavy-atom 46,
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
}
}
}