PC-Compounds ::= {
{
id {
id cid 70679917
},
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
},
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,
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,
15,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42
},
aid2 {
13,
17,
11,
12,
15,
8,
14,
51,
13,
18,
58,
17,
21,
63,
27,
30,
76,
9,
10,
13,
11,
43,
44,
12,
45,
46,
47,
48,
49,
50,
16,
17,
52,
53,
54,
55,
19,
56,
57,
20,
59,
60,
23,
24,
22,
61,
62,
25,
64,
65,
26,
27,
28,
66,
29,
67,
31,
68,
69,
30,
33,
70,
32,
71,
32,
72,
35,
34,
73,
74,
75,
36,
77,
38,
39,
37,
78,
37,
79,
80,
40,
81,
41,
82,
42,
83,
42,
84,
85
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 4,
top 16,
bottom 17,
below 52,
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
},
conformers {
{
x {
{ 76296, 10, -4 },
{ 110295, 10, -4 },
{ 71548, 10, -4 },
{ 84494, 10, -4 },
{ 62781, 10, -4 },
{ 102137, 10, -4 },
{ 46783, 10, -4 },
{ 75673, 10, -4 },
{ 66168, 10, -4 },
{ 83116, 10, -4 },
{ 64105, 10, -4 },
{ 81054, 10, -4 },
{ 72566, 10, -4 },
{ 92984, 10, -4 },
{ 69486, 10, -4 },
{ 92652, 10, -4 },
{ 101805, 10, -4 },
{ 59674, 10, -4 },
{ 101142, 10, -4 },
{ 49889, 10, -4 },
{ 110958, 10, -4 },
{ 46783, 10, -4 },
{ 10081, 10, -3 },
{ 109963, 10, -4 },
{ 11129, 10, -3 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 1093, 10, -2 },
{ 118453, 10, -4 },
{ 3732, 10, -3 },
{ 120111, 10, -4 },
{ 118121, 10, -4 },
{ 2866, 10, -3 },
{ 120443, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 129264, 10, -4 },
{ 111953, 10, -4 },
{ 129596, 10, -4 },
{ 112285, 10, -4 },
{ 121106, 10, -4 },
{ 59971, 10, -4 },
{ 65294, 10, -4 },
{ 86392, 10, -4 },
{ 88868, 10, -4 },
{ 60829, 10, -4 },
{ 58353, 10, -4 },
{ 8725, 10, -3 },
{ 81927, 10, -4 },
{ 847, 10, -2 },
{ 93189, 10, -4 },
{ 75553, 10, -4 },
{ 68208, 10, -4 },
{ 63419, 10, -4 },
{ 90339, 10, -4 },
{ 86585, 10, -4 },
{ 5864, 10, -3 },
{ 5988, 10, -3 },
{ 65812, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 96873, 10, -4 },
{ 117096, 10, -4 },
{ 112884, 10, -4 },
{ 95341, 10, -4 },
{ 110169, 10, -4 },
{ 105152, 10, -4 },
{ 109364, 10, -4 },
{ 58819, 10, -4 },
{ 109094, 10, -4 },
{ 123922, 10, -4 },
{ 126249, 10, -4 },
{ 122037, 10, -4 },
{ 123384, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 134528, 10, -4 },
{ 106484, 10, -4 },
{ 135065, 10, -4 },
{ 107021, 10, -4 },
{ 121312, 10, -4 }
},
y {
{ -2586, 10, -4 },
{ 17347, 10, -4 },
{ 35768, 10, -4 },
{ 11488, 10, -4 },
{ 463, 10, -3 },
{ 2068, 10, -4 },
{ -32537, 10, -4 },
{ 16198, 10, -4 },
{ 19304, 10, -4 },
{ 22876, 10, -4 },
{ 29089, 10, -4 },
{ 32661, 10, -4 },
{ 6692, 10, -4 },
{ 16772, 10, -4 },
{ 45553, 10, -4 },
{ 26767, 10, -4 },
{ 12062, 10, -4 },
{ -4875, 10, -4 },
{ 32051, 10, -4 },
{ -6937, 10, -4 },
{ -2642, 10, -4 },
{ -16442, 10, -4 },
{ 42046, 10, -4 },
{ 27341, 10, -4 },
{ -12637, 10, -4 },
{ -1949, 10, -3 },
{ -2449, 10, -3 },
{ 4733, 10, -3 },
{ 32626, 10, -4 },
{ -2949, 10, -3 },
{ -17347, 10, -4 },
{ 4262, 10, -3 },
{ -1449, 10, -3 },
{ -27341, 10, -4 },
{ -3449, 10, -3 },
{ -1949, 10, -3 },
{ -2949, 10, -3 },
{ -32051, 10, -4 },
{ -32626, 10, -4 },
{ -42046, 10, -4 },
{ -4262, 10, -3 },
{ -4733, 10, -3 },
{ 19099, 10, -4 },
{ 13166, 10, -4 },
{ 17613, 10, -4 },
{ 25189, 10, -4 },
{ 34353, 10, -4 },
{ 26777, 10, -4 },
{ 32867, 10, -4 },
{ 38799, 10, -4 },
{ 5291, 10, -4 },
{ 10576, 10, -4 },
{ 46831, 10, -4 },
{ 5162, 10, -3 },
{ 44274, 10, -4 },
{ 32519, 10, -4 },
{ 25488, 10, -4 },
{ 9245, 10, -4 },
{ -11072, 10, -4 },
{ -5748, 10, -4 },
{ -74, 10, -3 },
{ -6064, 10, -4 },
{ -1209, 10, -4 },
{ -3516, 10, -4 },
{ 3251, 10, -4 },
{ 44966, 10, -4 },
{ 21145, 10, -4 },
{ -11763, 10, -4 },
{ -1853, 10, -3 },
{ -2449, 10, -3 },
{ 53527, 10, -4 },
{ 29706, 10, -4 },
{ -1822, 10, -3 },
{ -11454, 10, -4 },
{ 45897, 10, -4 },
{ -3843, 10, -3 },
{ -829, 10, -3 },
{ -4069, 10, -3 },
{ -1639, 10, -3 },
{ -3259, 10, -3 },
{ -28775, 10, -4 },
{ -29706, 10, -4 },
{ -44966, 10, -4 },
{ -45897, 10, -4 },
{ -53527, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
14,
19,
19,
22,
22,
23,
24,
26,
26,
28,
29,
30,
33,
34,
34,
35,
36,
38,
39,
40,
41
},
aid2 {
27,
30,
4,
23,
24,
26,
27,
28,
29,
30,
33,
32,
32,
35,
36,
38,
39,
37,
37,
40,
41,
42,
42
}
}
}
}
}
},
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 { 831, 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 4
},
{
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 13
},
{
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 '00000371F07FB0000000000000000000000000000001600000003C60
C100000000005801F400001E00100000000CA8C19E043EC0F3C99000A803357754008280203102
2008D9A1B864980860F2C0D1B1942008609600C8C8071C88C08E80000000000200000000000000
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 "4-[[(1S)-1-benzyl-2-oxo-2-(3-phenylpropylamino)ethyl]amino
]-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-piperidine-4-carboxamide"
},
{
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-[2-(1H-indol-3-yl)ethyl]-1-methyl-4-[[(2S)-1-oxo-3-pheny
l-1-(3-phenylpropylamino)propan-2-yl]amino]-4-piperidinecarboxamide"
},
{
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-[2-(1H-indol-3-yl)ethyl]-1-methyl-4-[[(2S)-1-oxo-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]piperidine-4-c
arboxamide"
},
{
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-[2-(1H-indol-3-yl)ethyl]-1-methyl-4-[[(2S)-1-oxo-3-pheny
l-1-(3-phenylpropylamino)propan-2-yl]amino]piperidine-4-carboxamide"
},
{
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-[2-(1H-indol-3-yl)ethyl]-1-methyl-4-[[(2S)-1-oxidanylide
ne-3-phenyl-1-(3-phenylpropylamino)propan-2-yl]amino]piperidine-4-carboxamide"
},
{
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-[[(1S)-1-benzyl-2-keto-2-(3-phenylpropylamino)ethyl]amin
o]-N-[2-(1H-indol-3-yl)ethyl]-1-methyl-isonipecotamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H43N5O2/c1-40-23-19-35(20-24-40,34(42)37-22-18
-29-26-38-31-17-9-8-16-30(29)31)39-32(25-28-13-6-3-7-14-28)33(41)36-21-10-15-2
7-11-4-2-5-12-27/h2-9,11-14,16-17,26,32,38-39H,10,15,18-25H2,1H3,(H,36,41)(H,3
7,42)/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 "YLFXASZZWOSCRD-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 { 53, 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 "565.34167563"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H43N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "565.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCC(CC1)(C(=O)NCCC2=CNC3=CC=CC=C32)NC(CC4=CC=CC=C4)C(=O
)NCCCC5=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 "CN1CCC(CC1)(C(=O)NCCC2=CNC3=CC=CC=C32)N[C@@H](CC4=CC=CC=C4
)C(=O)NCCCC5=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 { 893, 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 "565.34167563"
}
},
count {
heavy-atom 42,
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
}
}
}