PC-Compounds ::= {
{
id {
id cid 70106098
},
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
},
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,
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,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
41,
41,
42,
42,
43
},
aid2 {
13,
15,
8,
15,
16,
11,
12,
17,
13,
14,
55,
26,
29,
68,
27,
30,
69,
9,
10,
13,
11,
44,
45,
12,
46,
47,
48,
49,
50,
51,
15,
18,
52,
19,
53,
54,
20,
56,
57,
21,
58,
59,
22,
60,
61,
23,
62,
63,
24,
26,
25,
27,
28,
64,
65,
29,
31,
30,
32,
66,
67,
35,
36,
33,
34,
37,
70,
38,
71,
39,
72,
40,
73,
41,
74,
42,
75,
39,
76,
40,
77,
78,
79,
43,
80,
43,
81,
82
},
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 5,
top 15,
bottom 18,
below 52,
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
},
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 },
{ 74629, 10, -4 },
{ 91949, 10, -4 },
{ 74629, 10, -4 },
{ 91949, 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 },
{ 48648, 10, -4 },
{ 91949, 10, -4 },
{ 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 },
{ 105871, 10, -4 },
{ 23107, 10, -4 },
{ 10927, 10, -3 },
{ 10061, 10, -3 },
{ 89408, 10, -4 },
{ 26678, 10, -4 },
{ 99193, 10, -4 },
{ 2, 10, 0 },
{ 11793, 10, -3 },
{ 10927, 10, -3 },
{ 11793, 10, -3 },
{ 72508, 10, -4 },
{ 68523, 10, -4 },
{ 98055, 10, -4 },
{ 9407, 10, -3 },
{ 68523, 10, -4 },
{ 72508, 10, -4 },
{ 9407, 10, -3 },
{ 98055, 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 },
{ 102306, 10, -4 },
{ 52232, 10, -4 },
{ 113862, 10, -4 },
{ 35397, 10, -4 },
{ 80235, 10, -4 },
{ 40604, 10, -4 },
{ 111938, 10, -4 },
{ 18966, 10, -4 },
{ 10927, 10, -3 },
{ 9524, 10, -3 },
{ 85267, 10, -4 },
{ 24752, 10, -4 },
{ 101119, 10, -4 },
{ 13933, 10, -4 },
{ 123299, 10, -4 },
{ 10927, 10, -3 },
{ 123299, 10, -4 }
},
y {
{ 551, 10, -4 },
{ 20551, 10, -4 },
{ 5551, 10, -4 },
{ -19449, 10, -4 },
{ 15551, 10, -4 },
{ 3887, 10, -3 },
{ -11428, 10, -4 },
{ 551, 10, -4 },
{ -4449, 10, -4 },
{ -4449, 10, -4 },
{ -14449, 10, -4 },
{ -14449, 10, -4 },
{ 5551, 10, -4 },
{ 20551, 10, -4 },
{ 15551, 10, -4 },
{ 551, 10, -4 },
{ -29449, 10, -4 },
{ 30551, 10, -4 },
{ 5551, 10, -4 },
{ -34449, 10, -4 },
{ 35551, 10, -4 },
{ 551, 10, -4 },
{ -44449, 10, -4 },
{ 45438, 10, -4 },
{ 4602, 10, -4 },
{ 315, 10, -2 },
{ -9336, 10, -4 },
{ -49449, 10, -4 },
{ 47501, 10, -4 },
{ -2841, 10, -4 },
{ 52881, 10, -4 },
{ 14108, 10, -4 },
{ 57006, 10, -4 },
{ -779, 10, -4 },
{ -44449, 10, -4 },
{ -59449, 10, -4 },
{ 62387, 10, -4 },
{ 1617, 10, -3 },
{ 64449, 10, -4 },
{ 8727, 10, -4 },
{ -49449, 10, -4 },
{ -64449, 10, -4 },
{ -59449, 10, -4 },
{ 1377, 10, -4 },
{ -5525, 10, -4 },
{ -5525, 10, -4 },
{ 1377, 10, -4 },
{ -13372, 10, -4 },
{ -20275, 10, -4 },
{ -20275, 10, -4 },
{ -13372, 10, -4 },
{ 23651, 10, -4 },
{ -4198, 10, -4 },
{ -4198, 10, -4 },
{ 18651, 10, -4 },
{ -28372, 10, -4 },
{ -35275, 10, -4 },
{ 36377, 10, -4 },
{ 29475, 10, -4 },
{ 10301, 10, -4 },
{ 10301, 10, -4 },
{ -35525, 10, -4 },
{ -28623, 10, -4 },
{ -43372, 10, -4 },
{ -50275, 10, -4 },
{ 25433, 10, -4 },
{ -13477, 10, -4 },
{ 38201, 10, -4 },
{ -17101, 10, -4 },
{ 51603, 10, -4 },
{ 18722, 10, -4 },
{ 58284, 10, -4 },
{ -5393, 10, -4 },
{ -38249, 10, -4 },
{ -62549, 10, -4 },
{ 67001, 10, -4 },
{ 22063, 10, -4 },
{ 70342, 10, -4 },
{ 10005, 10, -4 },
{ -46349, 10, -4 },
{ -70649, 10, -4 },
{ -62549, 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,
21,
21,
22,
22,
24,
24,
25,
25,
28,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
41,
42
},
aid2 {
26,
29,
27,
30,
18,
24,
26,
25,
27,
29,
31,
30,
32,
35,
36,
33,
34,
37,
38,
39,
40,
41,
42,
39,
40,
43,
43
}
}
}
}
}
},
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 { 959, 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 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 '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-(3-ph
enylpropyl)-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-(3-ph
enylpropyl)-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-(3-phenylpropyl)-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-(3-ph
enylpropyl)-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-(3-ph
enylpropyl)-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-(3-ph
enylpropyl)-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/C36H39N5O2/c42-34-33(23-28-25-38-32-15-7-5-13-30(
28)32)39-35(43)36(41(34)20-16-27-24-37-31-14-6-4-12-29(27)31)17-21-40(22-18-36
)19-8-11-26-9-2-1-3-10-26/h1-7,9-10,12-15,24-25,33,37-38H,8,11,16-23H2,(H,39,4
3)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SMNWDKJFUWKHCZ-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 { 58, 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 "573.31037550"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H39N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "573.7"
},
{
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)CCCC7=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)CCCC7=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 "573.31037550"
}
},
count {
heavy-atom 43,
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
}
}
}