PC-Compounds ::= {
{
id {
id cid 21925829
},
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
},
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,
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,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45
},
aid2 {
13,
15,
8,
15,
16,
11,
12,
17,
13,
14,
57,
27,
29,
74,
28,
30,
75,
9,
10,
13,
11,
46,
47,
12,
48,
49,
50,
51,
52,
53,
15,
18,
54,
19,
55,
56,
20,
58,
59,
21,
60,
61,
23,
62,
63,
22,
64,
65,
25,
27,
24,
66,
67,
26,
28,
31,
68,
69,
29,
32,
30,
33,
70,
71,
34,
35,
36,
72,
73,
37,
76,
38,
77,
39,
78,
40,
79,
41,
42,
39,
80,
40,
81,
82,
83,
43,
84,
44,
85,
45,
86,
45,
87,
88
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 5,
top 15,
bottom 18,
below 54,
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
},
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 },
{ 91949, 10, -4 },
{ 48648, 10, -4 },
{ 10061, 10, -3 },
{ 9298, 10, -3 },
{ 3957, 10, -3 },
{ 101027, 10, -4 },
{ 47617, 10, -4 },
{ 102765, 10, -4 },
{ 32892, 10, -4 },
{ 10061, 10, -3 },
{ 86301, 10, -4 },
{ 36464, 10, -4 },
{ 105871, 10, -4 },
{ 23107, 10, -4 },
{ 10927, 10, -3 },
{ 89408, 10, -4 },
{ 26678, 10, -4 },
{ 99193, 10, -4 },
{ 2, 10, 0 },
{ 11793, 10, -3 },
{ 10927, 10, -3 },
{ 12659, 10, -3 },
{ 11793, 10, -3 },
{ 12659, 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 },
{ 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 },
{ 111938, 10, -4 },
{ 18966, 10, -4 },
{ 85267, 10, -4 },
{ 24752, 10, -4 },
{ 101119, 10, -4 },
{ 13933, 10, -4 },
{ 11793, 10, -3 },
{ 1039, 10, -2 },
{ 13196, 10, -3 },
{ 11793, 10, -3 },
{ 13196, 10, -3 }
},
y {
{ 8051, 10, -4 },
{ 28051, 10, -4 },
{ 13051, 10, -4 },
{ -11949, 10, -4 },
{ 23051, 10, -4 },
{ 4637, 10, -3 },
{ -3928, 10, -4 },
{ 8051, 10, -4 },
{ 3051, 10, -4 },
{ 3051, 10, -4 },
{ -6949, 10, -4 },
{ -6949, 10, -4 },
{ 13051, 10, -4 },
{ 28051, 10, -4 },
{ 23051, 10, -4 },
{ 8051, 10, -4 },
{ -21949, 10, -4 },
{ 38051, 10, -4 },
{ 13051, 10, -4 },
{ -26949, 10, -4 },
{ 43051, 10, -4 },
{ -36949, 10, -4 },
{ 8051, 10, -4 },
{ -41949, 10, -4 },
{ 52938, 10, -4 },
{ 12102, 10, -4 },
{ 39, 10, -1 },
{ -1836, 10, -4 },
{ 55001, 10, -4 },
{ 4659, 10, -4 },
{ -51949, 10, -4 },
{ 60381, 10, -4 },
{ 21608, 10, -4 },
{ 64506, 10, -4 },
{ 6721, 10, -4 },
{ -56949, 10, -4 },
{ 69887, 10, -4 },
{ 2367, 10, -3 },
{ 71949, 10, -4 },
{ 16227, 10, -4 },
{ -51949, 10, -4 },
{ -66949, 10, -4 },
{ -56949, 10, -4 },
{ -71949, 10, -4 },
{ -66949, 10, -4 },
{ 8877, 10, -4 },
{ 1975, 10, -4 },
{ 1975, 10, -4 },
{ 8877, 10, -4 },
{ -5872, 10, -4 },
{ -12775, 10, -4 },
{ -12775, 10, -4 },
{ -5872, 10, -4 },
{ 31151, 10, -4 },
{ 3302, 10, -4 },
{ 3302, 10, -4 },
{ 26151, 10, -4 },
{ -20872, 10, -4 },
{ -27775, 10, -4 },
{ 43877, 10, -4 },
{ 36975, 10, -4 },
{ 17801, 10, -4 },
{ 17801, 10, -4 },
{ -28025, 10, -4 },
{ -21123, 10, -4 },
{ -35872, 10, -4 },
{ -42775, 10, -4 },
{ -43025, 10, -4 },
{ -36123, 10, -4 },
{ 32933, 10, -4 },
{ -5977, 10, -4 },
{ -50872, 10, -4 },
{ -57775, 10, -4 },
{ 45701, 10, -4 },
{ -9601, 10, -4 },
{ 59103, 10, -4 },
{ 26222, 10, -4 },
{ 65784, 10, -4 },
{ 2107, 10, -4 },
{ 74501, 10, -4 },
{ 29563, 10, -4 },
{ 77842, 10, -4 },
{ 17505, 10, -4 },
{ -45749, 10, -4 },
{ -70049, 10, -4 },
{ -53849, 10, -4 },
{ -78149, 10, -4 },
{ -70049, 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,
23,
23,
25,
25,
26,
26,
29,
30,
32,
33,
34,
35,
36,
36,
37,
38,
41,
42,
43,
44
},
aid2 {
27,
29,
28,
30,
18,
25,
27,
26,
28,
29,
32,
30,
33,
34,
35,
37,
38,
39,
40,
41,
42,
39,
40,
43,
44,
45,
45
}
}
}
}
}
},
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 { 991, 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 11
},
{
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-(5-ph
enylpentyl)-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-(5-ph
enylpentyl)-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-(5-phenylpentyl)-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-(5-ph
enylpentyl)-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-(5-ph
enylpentyl)-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-(5-ph
enylpentyl)-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/C38H43N5O2/c44-36-35(25-30-27-40-34-17-9-7-15-32(
30)34)41-37(45)38(43(36)22-18-29-26-39-33-16-8-6-14-31(29)33)19-23-42(24-20-38
)21-10-2-5-13-28-11-3-1-4-12-28/h1,3-4,6-9,11-12,14-17,26-27,35,39-40H,2,5,10,
13,18-25H2,(H,41,45)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FWFSFLSPGYXLJP-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 { 67, 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 "601.34167563"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C38H43N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "601.8"
},
{
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)CCCCCC7=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)CCCCCC7=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 "601.34167563"
}
},
count {
heavy-atom 45,
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
}
}
}