PC-Compounds ::= {
{
id {
id cid 71449111
},
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,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109
},
element {
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
53,
54,
54,
55,
55,
56
},
aid2 {
23,
26,
27,
34,
35,
13,
16,
17,
18,
19,
23,
26,
28,
79,
27,
30,
84,
29,
35,
89,
33,
34,
91,
40,
41,
95,
14,
15,
57,
18,
58,
59,
19,
60,
61,
20,
62,
63,
21,
64,
65,
66,
67,
68,
69,
22,
70,
71,
22,
72,
73,
74,
75,
24,
25,
26,
76,
27,
77,
78,
29,
80,
81,
31,
82,
32,
34,
83,
38,
85,
86,
36,
87,
88,
35,
37,
90,
39,
40,
42,
92,
93,
43,
44,
41,
45,
94,
46,
47,
48,
49,
96,
50,
97,
51,
98,
52,
99,
54,
100,
55,
101,
53,
102,
53,
103,
52,
104,
105,
106,
56,
107,
56,
108,
109
},
order {
double,
double,
double,
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,
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,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 23,
top 25,
bottom 26,
below 76,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 10,
top 31,
bottom 28,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 32,
bottom 34,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 11,
top 37,
bottom 35,
below 90,
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,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109
},
conformers {
{
x {
{ 98349, 10, -4 },
{ 98815, 10, -4 },
{ 69459, 10, -4 },
{ 63246, 10, -4 },
{ 853, 10, -2 },
{ 61851, 10, -4 },
{ 81886, 10, -4 },
{ 101921, 10, -4 },
{ 62781, 10, -4 },
{ 95708, 10, -4 },
{ 76138, 10, -4 },
{ 46783, 10, -4 },
{ 68529, 10, -4 },
{ 78314, 10, -4 },
{ 65422, 10, -4 },
{ 64957, 10, -4 },
{ 52066, 10, -4 },
{ 84993, 10, -4 },
{ 72101, 10, -4 },
{ 58279, 10, -4 },
{ 45387, 10, -4 },
{ 48494, 10, -4 },
{ 88564, 10, -4 },
{ 85458, 10, -4 },
{ 75673, 10, -4 },
{ 92136, 10, -4 },
{ 72566, 10, -4 },
{ 1086, 10, -2 },
{ 105493, 10, -4 },
{ 59674, 10, -4 },
{ 112171, 10, -4 },
{ 49889, 10, -4 },
{ 79244, 10, -4 },
{ 66353, 10, -4 },
{ 8903, 10, -3 },
{ 46783, 10, -4 },
{ 75514, 10, -4 },
{ 121957, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 68836, 10, -4 },
{ 125063, 10, -4 },
{ 128635, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 59051, 10, -4 },
{ 71942, 10, -4 },
{ 134848, 10, -4 },
{ 13842, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 141527, 10, -4 },
{ 52373, 10, -4 },
{ 65263, 10, -4 },
{ 55479, 10, -4 },
{ 62462, 10, -4 },
{ 83578, 10, -4 },
{ 76002, 10, -4 },
{ 59953, 10, -4 },
{ 61597, 10, -4 },
{ 70426, 10, -4 },
{ 68783, 10, -4 },
{ 46802, 10, -4 },
{ 54378, 10, -4 },
{ 90462, 10, -4 },
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{ 74414, 10, -4 },
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{ 48288, 10, -4 },
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{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 120923, 10, -4 },
{ 126709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 57125, 10, -4 },
{ 78008, 10, -4 },
{ 136774, 10, -4 },
{ 142561, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 147593, 10, -4 },
{ 46306, 10, -4 },
{ 67189, 10, -4 },
{ 51339, 10, -4 }
},
y {
{ 118, 10, -2 },
{ -14653, 10, -4 },
{ -2084, 10, -3 },
{ -39851, 10, -4 },
{ -7438, 10, -4 },
{ 3951, 10, -3 },
{ 1718, 10, -3 },
{ -5149, 10, -4 },
{ -13397, 10, -4 },
{ -24159, 10, -4 },
{ -28283, 10, -4 },
{ -50564, 10, -4 },
{ 32066, 10, -4 },
{ 34129, 10, -4 },
{ 22561, 10, -4 },
{ 49015, 10, -4 },
{ 37447, 10, -4 },
{ 26686, 10, -4 },
{ 15118, 10, -4 },
{ 56458, 10, -4 },
{ 4489, 10, -3 },
{ 54396, 10, -4 },
{ 9737, 10, -4 },
{ 232, 10, -4 },
{ -183, 10, -3 },
{ -7211, 10, -4 },
{ -11335, 10, -4 },
{ -12592, 10, -4 },
{ -22097, 10, -4 },
{ -22902, 10, -4 },
{ -2954, 10, -3 },
{ -24965, 10, -4 },
{ -18778, 10, -4 },
{ -30346, 10, -4 },
{ -16716, 10, -4 },
{ -3447, 10, -3 },
{ -95, 10, -2 },
{ -27478, 10, -4 },
{ -37517, 10, -4 },
{ -42517, 10, -4 },
{ -47517, 10, -4 },
{ -2057, 10, -4 },
{ -17972, 10, -4 },
{ -34921, 10, -4 },
{ -32517, 10, -4 },
{ -52517, 10, -4 },
{ -4118, 10, -4 },
{ 7448, 10, -4 },
{ -1591, 10, -3 },
{ -32858, 10, -4 },
{ -37517, 10, -4 },
{ -47517, 10, -4 },
{ -23353, 10, -4 },
{ 3325, 10, -4 },
{ 14891, 10, -4 },
{ 12829, 10, -4 },
{ 30788, 10, -4 },
{ 37405, 10, -4 },
{ 39881, 10, -4 },
{ 25482, 10, -4 },
{ 17682, 10, -4 },
{ 46095, 10, -4 },
{ 53894, 10, -4 },
{ 34171, 10, -4 },
{ 31695, 10, -4 },
{ 23766, 10, -4 },
{ 31565, 10, -4 },
{ 11842, 10, -4 },
{ 9366, 10, -4 },
{ 59734, 10, -4 },
{ 6221, 10, -3 },
{ 47811, 10, -4 },
{ 40011, 10, -4 },
{ 60592, 10, -4 },
{ 55269, 10, -4 },
{ 4847, 10, -4 },
{ 4367, 10, -4 },
{ -956, 10, -4 },
{ 745, 10, -4 },
{ -15512, 10, -4 },
{ -7713, 10, -4 },
{ -2799, 10, -3 },
{ -18288, 10, -4 },
{ -11471, 10, -4 },
{ -32816, 10, -4 },
{ -35292, 10, -4 },
{ -18768, 10, -4 },
{ -24091, 10, -4 },
{ -30052, 10, -4 },
{ -18984, 10, -4 },
{ -32898, 10, -4 },
{ -9655, 10, -4 },
{ -12776, 10, -4 },
{ -42517, 10, -4 },
{ -56458, 10, -4 },
{ -13358, 10, -4 },
{ -40814, 10, -4 },
{ -26317, 10, -4 },
{ -58717, 10, -4 },
{ -10011, 10, -4 },
{ 8727, 10, -4 },
{ -10017, 10, -4 },
{ -37473, 10, -4 },
{ -34417, 10, -4 },
{ -50617, 10, -4 },
{ -22075, 10, -4 },
{ 2046, 10, -4 },
{ 20784, 10, -4 },
{ 17444, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
24,
29,
30,
33,
36,
36,
38,
38,
39,
39,
41,
42,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
54,
55
},
aid2 {
40,
41,
23,
31,
32,
37,
39,
40,
43,
44,
41,
45,
46,
47,
48,
49,
50,
51,
52,
54,
55,
53,
53,
52,
56,
56
}
}
}
}
}
},
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 { 134, 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 5
},
{
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 8
},
{
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 '00000371F07FB8000000000000000000000000000001600000003C78
C102000000005801F400001E00100000000D28C19E043CC0F3C99000A803357754008280203102
2008D9A1B864980860FAC8D1B1942008609600C8C8071D89C08E80000000000200000000000000
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 "(2S,5S,8S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[4-(1-p
iperidyl)piperidine-1-carbonyl]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tet
rone"
},
{
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 "(2S,5S,8S)-2-(1H-indol-3-ylmethyl)-12-[oxo-[4-(1-piperidin
yl)-1-piperidinyl]methyl]-5,8-bis(phenylmethyl)-1,4,7,10-tetrazacyclotetradeca
ne-3,6,11,14-tetrone"
},
{
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 "(2S,5S,8S)-5,8-dibenzyl-2-(1H-
indol-3-ylmethyl)-12-(4-piperidin-1-ylpiperidine-1-carbonyl)-1,4,7,10-tetrazac
yclotetradecane-3,6,11,14-tetrone"
},
{
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 "(2S,5S,8S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-pipe
ridin-1-ylpiperidine-1-carbonyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-te
trone"
},
{
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 "(2S,5S,8S)-2-(1H-indol-3-ylmethyl)-5,8-bis(phenylmethyl)-1
2-(4-piperidin-1-ylpiperidin-1-yl)carbonyl-1,4,7,10-tetrazacyclotetradecane-3,
6,11,14-tetrone"
},
{
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 "(2S,5S,8S)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(4-pipe
ridinopiperidine-1-carbonyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-diquin
one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C44H53N7O5/c52-40-27-36(44(56)51-22-18-34(19-23-5
1)50-20-10-3-11-21-50)41(53)46-29-33(24-30-12-4-1-5-13-30)47-42(54)38(25-31-14
-6-2-7-15-31)49-43(55)39(48-40)26-32-28-45-37-17-9-8-16-35(32)37/h1-2,4-9,12-1
7,28,33-34,36,38-39,45H,3,10-11,18-27,29H2,(H,46,53)(H,47,54)(H,48,52)(H,49,55
)/t33-,36?,38-,39-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GLPPYWFTYFOLGJ-DUZVUGCVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "759.41081782"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H53N7O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "759.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)C2CCN(CC2)C(=O)C3CC(=O)NC(C(=O)NC(C(=O)NC(CNC3=O
)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)C2CCN(CC2)C(=O)C3CC(=O)N[C@H](C(=O)N[C@H](C(=O)N
[C@H](CNC3=O)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76"
},
{
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 { 156, 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 "759.41081782"
}
},
count {
heavy-atom 56,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}