PC-Compounds ::= {
{
id {
id cid 70679940
},
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
},
element {
o,
o,
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,
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,
11,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
41
},
aid2 {
14,
19,
7,
14,
53,
13,
15,
55,
19,
22,
64,
24,
25,
69,
8,
9,
42,
10,
43,
44,
11,
45,
46,
12,
47,
48,
12,
49,
50,
51,
52,
14,
16,
17,
18,
19,
54,
56,
57,
58,
59,
60,
61,
20,
62,
63,
21,
24,
25,
28,
23,
65,
66,
26,
27,
67,
68,
29,
32,
34,
33,
35,
30,
70,
31,
71,
31,
72,
73,
36,
74,
37,
75,
38,
76,
39,
77,
40,
78,
41,
79,
40,
80,
41,
81,
82,
83
},
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 4,
top 18,
bottom 19,
below 54,
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
},
conformers {
{
x {
{ 39639, 10, -4 },
{ 63246, 10, -4 },
{ 52531, 10, -4 },
{ 62781, 10, -4 },
{ 76138, 10, -4 },
{ 46783, 10, -4 },
{ 62316, 10, -4 },
{ 65422, 10, -4 },
{ 68994, 10, -4 },
{ 75208, 10, -4 },
{ 78779, 10, -4 },
{ 81886, 10, -4 },
{ 56103, 10, -4 },
{ 49424, 10, -4 },
{ 59674, 10, -4 },
{ 63546, 10, -4 },
{ 4866, 10, -3 },
{ 49889, 10, -4 },
{ 66353, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 82816, 10, -4 },
{ 92601, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 9928, 10, -3 },
{ 95708, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 109065, 10, -4 },
{ 105493, 10, -4 },
{ 96173, 10, -4 },
{ 8903, 10, -3 },
{ 115743, 10, -4 },
{ 1086, 10, -2 },
{ 102852, 10, -4 },
{ 92136, 10, -4 },
{ 112637, 10, -4 },
{ 101921, 10, -4 },
{ 6039, 10, -3 },
{ 65217, 10, -4 },
{ 59284, 10, -4 },
{ 63731, 10, -4 },
{ 71307, 10, -4 },
{ 80471, 10, -4 },
{ 72895, 10, -4 },
{ 78985, 10, -4 },
{ 84918, 10, -4 },
{ 87355, 10, -4 },
{ 85712, 10, -4 },
{ 4839, 10, -3 },
{ 55534, 10, -4 },
{ 68848, 10, -4 },
{ 67686, 10, -4 },
{ 6816, 10, -3 },
{ 59405, 10, -4 },
{ 44519, 10, -4 },
{ 44045, 10, -4 },
{ 528, 10, -2 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 78064, 10, -4 },
{ 77553, 10, -4 },
{ 85129, 10, -4 },
{ 88461, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 110991, 10, -4 },
{ 109634, 10, -4 },
{ 90106, 10, -4 },
{ 82963, 10, -4 },
{ 12181, 10, -3 },
{ 114666, 10, -4 },
{ 100926, 10, -4 },
{ 87996, 10, -4 },
{ 116777, 10, -4 },
{ 103847, 10, -4 }
},
y {
{ 16142, 10, -4 },
{ -23135, 10, -4 },
{ 2771, 10, -3 },
{ 3319, 10, -4 },
{ -11567, 10, -4 },
{ -33849, 10, -4 },
{ 29772, 10, -4 },
{ 39277, 10, -4 },
{ 22329, 10, -4 },
{ 41339, 10, -4 },
{ 24391, 10, -4 },
{ 33896, 10, -4 },
{ 10762, 10, -4 },
{ 18205, 10, -4 },
{ -6187, 10, -4 },
{ 1744, 10, -3 },
{ 4083, 10, -4 },
{ -8249, 10, -4 },
{ -1363, 10, -3 },
{ -17754, 10, -4 },
{ -20801, 10, -4 },
{ -1901, 10, -3 },
{ -16948, 10, -4 },
{ -25801, 10, -4 },
{ -30801, 10, -4 },
{ -24391, 10, -4 },
{ -7443, 10, -4 },
{ -15801, 10, -4 },
{ -35801, 10, -4 },
{ -20801, 10, -4 },
{ -30801, 10, -4 },
{ -22329, 10, -4 },
{ -5381, 10, -4 },
{ -33896, 10, -4 },
{ 0, 10, 0 },
{ -29772, 10, -4 },
{ 4124, 10, -4 },
{ -41339, 10, -4 },
{ 9505, 10, -4 },
{ -39277, 10, -4 },
{ 11567, 10, -4 },
{ 23879, 10, -4 },
{ 45474, 10, -4 },
{ 40151, 10, -4 },
{ 19053, 10, -4 },
{ 16576, 10, -4 },
{ 44616, 10, -4 },
{ 47092, 10, -4 },
{ 18195, 10, -4 },
{ 23518, 10, -4 },
{ 30976, 10, -4 },
{ 38776, 10, -4 },
{ 32324, 10, -4 },
{ -1572, 10, -4 },
{ 4597, 10, -4 },
{ 12825, 10, -4 },
{ 21581, 10, -4 },
{ 22055, 10, -4 },
{ 8698, 10, -4 },
{ -57, 10, -4 },
{ -531, 10, -4 },
{ -2052, 10, -4 },
{ -7375, 10, -4 },
{ -5674, 10, -4 },
{ -22287, 10, -4 },
{ -24763, 10, -4 },
{ -12334, 10, -4 },
{ -25801, 10, -4 },
{ -39742, 10, -4 },
{ -9601, 10, -4 },
{ -42001, 10, -4 },
{ -17701, 10, -4 },
{ -33901, 10, -4 },
{ -16436, 10, -4 },
{ -9996, 10, -4 },
{ -35175, 10, -4 },
{ -1279, 10, -4 },
{ -28494, 10, -4 },
{ 5403, 10, -4 },
{ -47233, 10, -4 },
{ 1412, 10, -3 },
{ -43892, 10, -4 },
{ 17461, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
15,
20,
20,
21,
21,
25,
26,
26,
27,
27,
28,
29,
30,
32,
33,
34,
35,
36,
37,
38,
39
},
aid2 {
24,
25,
4,
21,
24,
25,
28,
29,
32,
34,
33,
35,
30,
31,
31,
36,
37,
38,
39,
40,
41,
40,
41
}
}
}
}
}
},
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 { 81, 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 4
},
{
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 '00000371F07FB0000000000000000000000000000001600000003060
C180000000005801F400001E00100000000DA8C19E043EC0F2C99000A803357754008280203102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000
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 "N-cyclohexyl-2-[[(1S)-2-(2,2-diphenylethylamino)-1-(1H-ind
ol-3-ylmethyl)-2-oxo-ethyl]amino]-2-methyl-propanamide"
},
{
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 "N-cyclohexyl-2-[[(2S)-1-(2,2-diphenylethylamino)-3-(1H-ind
ol-3-yl)-1-oxopropan-2-yl]amino]-2-methylpropanamide"
},
{
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 "N-cyclohexyl-2-[[(2S)-1-(2,2-diphenylethylam
ino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-methylpropanamide"
},
{
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 "N-cyclohexyl-2-[[(2S)-1-(2,2-diphenylethylamino)-3-(1H-ind
ol-3-yl)-1-oxopropan-2-yl]amino]-2-methylpropanamide"
},
{
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 "N-cyclohexyl-2-[[(2S)-1-(2,2-diphenylethylamino)-3-(1H-ind
ol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-2-methyl-propanamide"
},
{
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 "N-cyclohexyl-2-[[(1S)-2-(2,2-diphenylethylamino)-1-(1H-ind
ol-3-ylmethyl)-2-keto-ethyl]amino]-2-methyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H42N4O2/c1-35(2,34(41)38-28-18-10-5-11-19-28)3
9-32(22-27-23-36-31-21-13-12-20-29(27)31)33(40)37-24-30(25-14-6-3-7-15-25)26-1
6-8-4-9-17-26/h3-4,6-9,12-17,20-21,23,28,30,32,36,39H,5,10-11,18-19,22,24H2,1-
2H3,(H,37,40)(H,38,41)/t32-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YWNSSRKOYZCAER-YTTGMZPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 64, 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 "550.33077660"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H42N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "550.7"
},
{
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(=O)NC1CCCCC1)NC(CC2=CNC3=CC=CC=C32)C(=O)NCC(C4=CC=
CC=C4)C5=CC=CC=C5"
},
{
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(=O)NC1CCCCC1)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCC(C
4=CC=CC=C4)C5=CC=CC=C5"
},
{
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 { 86, 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 "550.33077660"
}
},
count {
heavy-atom 41,
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
}
}
}