PC-Compounds ::= {
{
id {
id cid 57231173
},
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
},
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,
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,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
13,
23,
11,
12,
13,
8,
15,
16,
14,
23,
50,
27,
29,
56,
25,
65,
66,
9,
10,
36,
11,
37,
38,
12,
39,
40,
41,
42,
43,
44,
14,
17,
45,
18,
21,
19,
46,
20,
47,
48,
19,
22,
49,
24,
27,
26,
51,
28,
52,
25,
29,
32,
30,
31,
28,
53,
54,
55,
33,
57,
58,
59,
60,
61,
62,
34,
63,
35,
64,
35,
67,
68
},
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,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 5,
top 13,
bottom 17,
below 45,
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
},
conformers {
{
x {
{ 63246, 10, -4 },
{ 46318, 10, -4 },
{ 76138, 10, -4 },
{ 105493, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 62316, 10, -4 },
{ 95708, 10, -4 },
{ 92601, 10, -4 },
{ 8903, 10, -3 },
{ 82816, 10, -4 },
{ 79244, 10, -4 },
{ 66353, 10, -4 },
{ 59674, 10, -4 },
{ 112863, 10, -4 },
{ 109544, 10, -4 },
{ 49889, 10, -4 },
{ 121523, 10, -4 },
{ 119431, 10, -4 },
{ 46783, 10, -4 },
{ 112863, 10, -4 },
{ 130184, 10, -4 },
{ 56103, 10, -4 },
{ 3732, 10, -3 },
{ 59209, 10, -4 },
{ 121523, 10, -4 },
{ 52619, 10, -4 },
{ 130184, 10, -4 },
{ 3732, 10, -3 },
{ 49704, 10, -4 },
{ 68714, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 99849, 10, -4 },
{ 92807, 10, -4 },
{ 9874, 10, -3 },
{ 94293, 10, -4 },
{ 86717, 10, -4 },
{ 77553, 10, -4 },
{ 85129, 10, -4 },
{ 79039, 10, -4 },
{ 73106, 10, -4 },
{ 55534, 10, -4 },
{ 106444, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 123572, 10, -4 },
{ 68848, 10, -4 },
{ 107494, 10, -4 },
{ 135553, 10, -4 },
{ 121523, 10, -4 },
{ 58819, 10, -4 },
{ 135553, 10, -4 },
{ 48709, 10, -4 },
{ 5163, 10, -3 },
{ 43811, 10, -4 },
{ 47778, 10, -4 },
{ 66788, 10, -4 },
{ 74608, 10, -4 },
{ 7064, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 58175, 10, -4 },
{ 68383, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -20457, 10, -4 },
{ 11377, 10, -4 },
{ -889, 10, -3 },
{ -2703, 10, -4 },
{ 5996, 10, -4 },
{ -31171, 10, -4 },
{ 3245, 10, -3 },
{ -4765, 10, -4 },
{ -14271, 10, -4 },
{ 2678, 10, -4 },
{ -16333, 10, -4 },
{ 615, 10, -4 },
{ -10952, 10, -4 },
{ -3509, 10, -4 },
{ -9374, 10, -4 },
{ 6375, 10, -4 },
{ -5571, 10, -4 },
{ -4374, 10, -4 },
{ 5344, 10, -4 },
{ -15076, 10, -4 },
{ -19374, 10, -4 },
{ -9374, 10, -4 },
{ 13439, 10, -4 },
{ -18124, 10, -4 },
{ 22944, 10, -4 },
{ -24374, 10, -4 },
{ -23124, 10, -4 },
{ -19374, 10, -4 },
{ -28124, 10, -4 },
{ 26051, 10, -4 },
{ 19838, 10, -4 },
{ -13124, 10, -4 },
{ -33124, 10, -4 },
{ -18124, 10, -4 },
{ -28124, 10, -4 },
{ -938, 10, -3 },
{ -20467, 10, -4 },
{ -15144, 10, -4 },
{ 5954, 10, -4 },
{ 843, 10, -3 },
{ -19609, 10, -4 },
{ -22085, 10, -4 },
{ 6812, 10, -4 },
{ 1489, 10, -4 },
{ 1106, 10, -4 },
{ 11744, 10, -4 },
{ 625, 10, -4 },
{ -4698, 10, -4 },
{ 9959, 10, -4 },
{ 7275, 10, -4 },
{ -22474, 10, -4 },
{ -6274, 10, -4 },
{ -30574, 10, -4 },
{ -23124, 10, -4 },
{ -22474, 10, -4 },
{ -37064, 10, -4 },
{ 31944, 10, -4 },
{ 27977, 10, -4 },
{ 20158, 10, -4 },
{ 13945, 10, -4 },
{ 17912, 10, -4 },
{ 25731, 10, -4 },
{ -6924, 10, -4 },
{ -39324, 10, -4 },
{ 37064, 10, -4 },
{ 33728, 10, -4 },
{ -15024, 10, -4 },
{ -31224, 10, -4 }
},
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 {
4,
4,
6,
6,
14,
15,
15,
16,
18,
18,
20,
20,
21,
22,
24,
24,
26,
29,
32,
33,
34
},
aid2 {
15,
16,
27,
29,
5,
18,
21,
19,
19,
22,
24,
27,
26,
28,
29,
32,
28,
33,
34,
35,
35
}
}
}
}
}
},
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 { 764, 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 6
},
{
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 '00000371F07BB000000000000000000000000000000162C000003C60
8000000000005801FE00001E00100000000CA8C19E043EC0F3CD9000A803357754008280203102
2008D9A1B864980860F2C0D1B1942008609600C8C8071889C08E80000000000200000000000000
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 "2-amino-N-[(1R)-1-(1H-indol-3-ylmethyl)-2-(4-indol-1-yl-1-
piperidyl)-2-oxo-ethyl]-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 "2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[4-(1-indolyl)-1-piper
idinyl]-1-oxopropan-2-yl]-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 "2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(
4-indol-1-ylpiperidin-1-yl)-1-oxopropan-2-yl]-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 "2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-(4-indol-1-ylpiperidin
-1-yl)-1-oxopropan-2-yl]-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 "2-azanyl-N-[(2R)-3-(1H-indol-3-yl)-1-(4-indol-1-ylpiperidi
n-1-yl)-1-oxidanylidene-propan-2-yl]-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 "2-amino-N-[(1R)-1-(1H-indol-3-ylmethyl)-2-(4-indol-1-ylpip
eridino)-2-keto-ethyl]-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/C28H33N5O2/c1-28(2,29)27(35)31-24(17-20-18-30-23-
9-5-4-8-22(20)23)26(34)32-14-12-21(13-15-32)33-16-11-19-7-3-6-10-25(19)33/h3-1
1,16,18,21,24,30H,12-15,17,29H2,1-2H3,(H,31,35)/t24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MQFWXIZQWIMQMT-XMMPIXPASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "471.26342531"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H33N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.6"
},
{
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)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC(CC3)N4C=CC5=CC
=CC=C54)N"
},
{
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)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC(CC3)N4C=CC
5=CC=CC=C54)N"
},
{
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 { 962, 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 "471.26342531"
}
},
count {
heavy-atom 35,
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
}
}
}