PC-Compounds ::= {
{
id {
id cid 70679953
},
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
},
element {
o,
o,
o,
o,
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,
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,
2,
3,
4,
5,
5,
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,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
27,
27,
28,
28,
29,
29,
29,
30,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
42,
43,
44,
45,
45,
46,
46,
47,
47,
48
},
aid2 {
17,
25,
29,
25,
26,
11,
20,
58,
14,
15,
25,
16,
17,
63,
26,
32,
73,
30,
31,
77,
43,
44,
94,
12,
13,
17,
14,
49,
50,
15,
51,
52,
53,
54,
55,
56,
18,
19,
57,
21,
59,
60,
22,
61,
62,
24,
26,
64,
23,
65,
66,
23,
67,
68,
69,
70,
27,
71,
72,
28,
30,
31,
33,
34,
35,
36,
74,
38,
37,
75,
76,
40,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
39,
88,
89,
41,
90,
42,
43,
41,
91,
92,
44,
45,
93,
46,
47,
95,
48,
96,
48,
97,
98
},
order {
double,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 5,
top 24,
bottom 26,
below 64,
parity clockwise,
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
},
conformers {
{
x {
{ 70757, 10, -4 },
{ 107972, 10, -4 },
{ 96405, 10, -4 },
{ 72566, 10, -4 },
{ 66353, 10, -4 },
{ 91024, 10, -4 },
{ 87705, 10, -4 },
{ 56103, 10, -4 },
{ 46783, 10, -4 },
{ 65143, 10, -4 },
{ 76138, 10, -4 },
{ 85643, 10, -4 },
{ 74076, 10, -4 },
{ 93086, 10, -4 },
{ 81519, 10, -4 },
{ 89767, 10, -4 },
{ 78201, 10, -4 },
{ 99273, 10, -4 },
{ 82325, 10, -4 },
{ 59674, 10, -4 },
{ 101335, 10, -4 },
{ 84387, 10, -4 },
{ 93893, 10, -4 },
{ 49889, 10, -4 },
{ 98467, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 115415, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 59209, 10, -4 },
{ 2866, 10, -3 },
{ 122858, 10, -4 },
{ 122094, 10, -4 },
{ 108737, 10, -4 },
{ 52531, 10, -4 },
{ 2866, 10, -3 },
{ 55637, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 49801, 10, -4 },
{ 651, 10, -2 },
{ 55707, 10, -4 },
{ 3986, 10, -3 },
{ 51671, 10, -4 },
{ 35824, 10, -4 },
{ 4173, 10, -3 },
{ 82723, 10, -4 },
{ 90522, 10, -4 },
{ 70799, 10, -4 },
{ 68323, 10, -4 },
{ 96362, 10, -4 },
{ 98839, 10, -4 },
{ 84439, 10, -4 },
{ 7664, 10, -3 },
{ 83874, 10, -4 },
{ 61739, 10, -4 },
{ 105469, 10, -4 },
{ 100146, 10, -4 },
{ 79049, 10, -4 },
{ 76572, 10, -4 },
{ 9232, 10, -3 },
{ 57748, 10, -4 },
{ 104611, 10, -4 },
{ 107087, 10, -4 },
{ 78191, 10, -4 },
{ 83514, 10, -4 },
{ 90973, 10, -4 },
{ 98772, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 50036, 10, -4 },
{ 58819, 10, -4 },
{ 64678, 10, -4 },
{ 63035, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 126999, 10, -4 },
{ 127473, 10, -4 },
{ 118718, 10, -4 },
{ 117479, 10, -4 },
{ 126234, 10, -4 },
{ 126708, 10, -4 },
{ 113351, 10, -4 },
{ 104596, 10, -4 },
{ 104122, 10, -4 },
{ 47062, 10, -4 },
{ 48705, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 70103, 10, -4 },
{ 70177, 10, -4 },
{ 36198, 10, -4 },
{ 55333, 10, -4 },
{ 2966, 10, -3 },
{ 39228, 10, -4 }
},
y {
{ -32905, 10, -4 },
{ 488, 10, -4 },
{ 13379, 10, -4 },
{ 507, 10, -4 },
{ -18503, 10, -4 },
{ -3084, 10, -4 },
{ -29333, 10, -4 },
{ 5888, 10, -4 },
{ -38722, 10, -4 },
{ 45329, 10, -4 },
{ -16441, 10, -4 },
{ -19548, 10, -4 },
{ -6656, 10, -4 },
{ -12869, 10, -4 },
{ 22, 10, -4 },
{ -39118, 10, -4 },
{ -26226, 10, -4 },
{ -42224, 10, -4 },
{ -45796, 10, -4 },
{ -1106, 10, -3 },
{ -5201, 10, -3 },
{ -55581, 10, -4 },
{ -58688, 10, -4 },
{ -13122, 10, -4 },
{ 3594, 10, -4 },
{ -1555, 10, -4 },
{ -22628, 10, -4 },
{ -25675, 10, -4 },
{ 7166, 10, -4 },
{ -30675, 10, -4 },
{ -35675, 10, -4 },
{ 15393, 10, -4 },
{ -20675, 10, -4 },
{ 13844, 10, -4 },
{ -277, 10, -4 },
{ 14609, 10, -4 },
{ 22836, 10, -4 },
{ -40675, 10, -4 },
{ 32341, 10, -4 },
{ -25675, 10, -4 },
{ -35675, 10, -4 },
{ 40389, 10, -4 },
{ 35389, 10, -4 },
{ 48459, 10, -4 },
{ 41468, 10, -4 },
{ 57608, 10, -4 },
{ 50618, 10, -4 },
{ 58688, 10, -4 },
{ -25017, 10, -4 },
{ -23373, 10, -4 },
{ -1392, 10, -4 },
{ -8969, 10, -4 },
{ -18133, 10, -4 },
{ -10557, 10, -4 },
{ 5492, 10, -4 },
{ 3848, 10, -4 },
{ -37192, 10, -4 },
{ -22644, 10, -4 },
{ -42019, 10, -4 },
{ -36086, 10, -4 },
{ -40533, 10, -4 },
{ -48109, 10, -4 },
{ -25192, 10, -4 },
{ -16954, 10, -4 },
{ -57273, 10, -4 },
{ -49697, 10, -4 },
{ -55787, 10, -4 },
{ -61719, 10, -4 },
{ -64157, 10, -4 },
{ -62513, 10, -4 },
{ -6926, 10, -4 },
{ -12249, 10, -4 },
{ 4609, 10, -4 },
{ -30675, 10, -4 },
{ 12473, 10, -4 },
{ 20272, 10, -4 },
{ -44616, 10, -4 },
{ -14475, 10, -4 },
{ 923, 10, -3 },
{ 17985, 10, -4 },
{ 18459, 10, -4 },
{ -4418, 10, -4 },
{ -4892, 10, -4 },
{ 3864, 10, -4 },
{ 1875, 10, -3 },
{ 19224, 10, -4 },
{ 10468, 10, -4 },
{ 25756, 10, -4 },
{ 17957, 10, -4 },
{ -46875, 10, -4 },
{ -22575, 10, -4 },
{ -38775, 10, -4 },
{ 31727, 10, -4 },
{ 48948, 10, -4 },
{ 36465, 10, -4 },
{ 62611, 10, -4 },
{ 51287, 10, -4 },
{ 6436, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
20,
27,
27,
28,
28,
31,
33,
38,
39,
39,
40,
42,
42,
44,
45,
46,
47
},
aid2 {
30,
31,
43,
44,
5,
28,
30,
31,
33,
38,
40,
41,
42,
43,
41,
44,
45,
46,
47,
48,
48
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 11, 10, 2 }
},
{
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 5
},
{
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 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 '00000371F07FB800000000000000000000000000000162C000003C60
C100000000005801FE00001E00100000000CECC19E043EC8F3C99400A80335775C008280203102
2008D9A1B864980860F2C0D1B19C2008609600C8C8071C89C08E80000000000200000000000000
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 "tert-butyl
4-(cyclohexylcarbamoyl)-4-[[(1S)-2-[2-(1H-indol-3-yl)ethylamino]-1-(1H-indol-
3-ylmethyl)-2-oxo-ethyl]amino]piperidine-1-carboxylate"
},
{
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 "4-[(cyclohexylamino)-oxomethyl]-4-[[(2S)-3-(1H-indol-3-yl)
-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]amino]-1-piperidinecarboxyli
c acid tert-butyl ester"
},
{
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 "tert-butyl
4-(cyclohexylcarbamoyl)-4-[[(2S)-3-(1H-indol-3-yl)-1-[2-(1H<
/I>-indol-3-yl)ethylamino]-1-oxopropan-2-yl]amino]piperidine-1-carboxylate"
},
{
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 "tert-butyl
4-(cyclohexylcarbamoyl)-4-[[(2S)-3-(1H-indol-3-yl)-1-[2-(1H-indol-3-yl)ethyla
mino]-1-oxopropan-2-yl]amino]piperidine-1-carboxylate"
},
{
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 "tert-butyl
4-(cyclohexylcarbamoyl)-4-[[(2S)-3-(1H-indol-3-yl)-1-[2-(1H-indol-3-yl)ethyla
mino]-1-oxidanylidene-propan-2-yl]amino]piperidine-1-carboxylate"
},
{
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 "4-(cyclohexylcarbamoyl)-4-[[(1S)-2-[2-(1H-indol-3-yl)ethyl
amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]piperidine-1-carboxylic acid
tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C38H50N6O4/c1-37(2,3)48-36(47)44-21-18-38(19-22-4
4,35(46)42-28-11-5-4-6-12-28)43-33(23-27-25-41-32-16-10-8-14-30(27)32)34(45)39
-20-17-26-24-40-31-15-9-7-13-29(26)31/h7-10,13-16,24-25,28,33,40-41,43H,4-6,11
-12,17-23H2,1-3H3,(H,39,45)(H,42,46)/t33-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SEFJWJONESEWOA-XIFFEERXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 57, 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 "654.38935410"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C38H50N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "654.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)NC2CCCCC2)NC(CC3=CNC4=CC=CC=
C43)C(=O)NCCC5=CNC6=CC=CC=C65"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)NC2CCCCC2)N[C@@H](CC3=CNC4=C
C=CC=C43)C(=O)NCCC5=CNC6=CC=CC=C65"
},
{
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 { 131, 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 "654.38935410"
}
},
count {
heavy-atom 48,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}