PC-Compounds ::= {
{
id {
id cid 69687239
},
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
},
element {
cl,
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,
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,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42
},
aid2 {
80,
16,
27,
12,
13,
16,
17,
19,
24,
18,
27,
57,
30,
31,
64,
29,
73,
74,
10,
11,
14,
43,
12,
44,
45,
13,
46,
47,
48,
49,
50,
51,
15,
17,
19,
21,
18,
53,
20,
52,
22,
23,
54,
55,
25,
56,
26,
58,
28,
30,
32,
33,
26,
59,
60,
29,
31,
36,
34,
35,
61,
37,
38,
62,
39,
63,
65,
66,
67,
68,
69,
70,
40,
71,
42,
72,
41,
75,
41,
76,
42,
77,
78,
79
},
order {
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 6,
top 16,
bottom 20,
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
},
conformers {
{
x {
{ 120867, 10, -4 },
{ 379, 10, -2 },
{ 41007, 10, -4 },
{ 41472, 10, -4 },
{ 32152, 10, -4 },
{ 5747, 10, -3 },
{ 84766, 10, -4 },
{ 57005, 10, -4 },
{ 35259, 10, -4 },
{ 2858, 10, -3 },
{ 45044, 10, -4 },
{ 31687, 10, -4 },
{ 4815, 10, -3 },
{ 32152, 10, -4 },
{ 2269, 10, -3 },
{ 44579, 10, -4 },
{ 37988, 10, -4 },
{ 54364, 10, -4 },
{ 2269, 10, -3 },
{ 61042, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 70827, 10, -4 },
{ 35259, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 50792, 10, -4 },
{ 78197, 10, -4 },
{ 53898, 10, -4 },
{ 74878, 10, -4 },
{ 86858, 10, -4 },
{ 45044, 10, -4 },
{ 2858, 10, -3 },
{ 44393, 10, -4 },
{ 63404, 10, -4 },
{ 78197, 10, -4 },
{ 95518, 10, -4 },
{ 4815, 10, -3 },
{ 31687, 10, -4 },
{ 86858, 10, -4 },
{ 41472, 10, -4 },
{ 95518, 10, -4 },
{ 39399, 10, -4 },
{ 23111, 10, -4 },
{ 24755, 10, -4 },
{ 45249, 10, -4 },
{ 51182, 10, -4 },
{ 31481, 10, -4 },
{ 25549, 10, -4 },
{ 5362, 10, -3 },
{ 51976, 10, -4 },
{ 6043, 10, -3 },
{ 44188, 10, -4 },
{ 55778, 10, -4 },
{ 63355, 10, -4 },
{ 1403, 10, -3 },
{ 63537, 10, -4 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 71778, 10, -4 },
{ 49184, 10, -4 },
{ 22514, 10, -4 },
{ 88906, 10, -4 },
{ 46319, 10, -4 },
{ 385, 10, -2 },
{ 42467, 10, -4 },
{ 61478, 10, -4 },
{ 69297, 10, -4 },
{ 6533, 10, -3 },
{ 72828, 10, -4 },
{ 100887, 10, -4 },
{ 52864, 10, -4 },
{ 63072, 10, -4 },
{ 54217, 10, -4 },
{ 27546, 10, -4 },
{ 86858, 10, -4 },
{ 43398, 10, -4 },
{ 100887, 10, -4 },
{ 130867, 10, -4 }
},
y {
{ 63082, 10, -4 },
{ 95967, 10, -4 },
{ 105473, 10, -4 },
{ 79019, 10, -4 },
{ 34409, 10, -4 },
{ 100092, 10, -4 },
{ 93253, 10, -4 },
{ 126545, 10, -4 },
{ 60009, 10, -4 },
{ 67452, 10, -4 },
{ 62071, 10, -4 },
{ 76957, 10, -4 },
{ 71576, 10, -4 },
{ 50504, 10, -4 },
{ 47456, 10, -4 },
{ 88524, 10, -4 },
{ 42456, 10, -4 },
{ 90586, 10, -4 },
{ 37456, 10, -4 },
{ 83143, 10, -4 },
{ 52456, 10, -4 },
{ 32456, 10, -4 },
{ 85206, 10, -4 },
{ 24904, 10, -4 },
{ 47456, 10, -4 },
{ 37456, 10, -4 },
{ 107535, 10, -4 },
{ 78535, 10, -4 },
{ 11704, 10, -3 },
{ 94284, 10, -4 },
{ 83535, 10, -4 },
{ 22841, 10, -4 },
{ 17461, 10, -4 },
{ 120147, 10, -4 },
{ 113933, 10, -4 },
{ 68535, 10, -4 },
{ 78535, 10, -4 },
{ 13336, 10, -4 },
{ 7955, 10, -4 },
{ 63535, 10, -4 },
{ 5893, 10, -4 },
{ 68535, 10, -4 },
{ 55394, 10, -4 },
{ 70372, 10, -4 },
{ 62573, 10, -4 },
{ 55874, 10, -4 },
{ 61197, 10, -4 },
{ 83154, 10, -4 },
{ 7783, 10, -3 },
{ 68656, 10, -4 },
{ 76455, 10, -4 },
{ 91865, 10, -4 },
{ 42456, 10, -4 },
{ 79867, 10, -4 },
{ 77391, 10, -4 },
{ 58656, 10, -4 },
{ 10137, 10, -3 },
{ 26256, 10, -4 },
{ 50556, 10, -4 },
{ 34356, 10, -4 },
{ 99653, 10, -4 },
{ 27456, 10, -4 },
{ 18739, 10, -4 },
{ 97868, 10, -4 },
{ 12604, 10, -3 },
{ 122073, 10, -4 },
{ 114253, 10, -4 },
{ 10804, 10, -3 },
{ 112007, 10, -4 },
{ 119827, 10, -4 },
{ 65435, 10, -4 },
{ 81635, 10, -4 },
{ 13116, 10, -3 },
{ 127824, 10, -4 },
{ 12058, 10, -4 },
{ 3341, 10, -4 },
{ 57335, 10, -4 },
{ 0, 10, 0 },
{ 65435, 10, -4 },
{ 63082, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
14,
14,
15,
15,
18,
19,
21,
22,
23,
23,
24,
24,
25,
28,
28,
31,
32,
33,
36,
37,
38,
39,
40
},
aid2 {
17,
19,
30,
31,
15,
17,
19,
21,
6,
22,
25,
26,
28,
30,
32,
33,
26,
31,
36,
37,
38,
39,
40,
42,
41,
41,
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 911, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 7
},
{
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 "2021.10.14"
},
value binary '00000371F07FB000040000000000000000000000000162C000003C60
C100000000005801FE00001E00100000000DA8C19E043EC0F3CD9000A803357754008280203102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-amino-N-[(1R)-1-(1H-indol-3-ylmethyl)-2-oxo-2-[4-(1-phen
ylindol-3-yl)-1-piperidyl]ethyl]-2-methyl-propanamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[4-(1-phenyl-3-i
ndolyl)-1-piperidinyl]propan-2-yl]-2-methylpropanamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-o
xo-1-[4-(1-phenylindol-3-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide;hy
drochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[4-(1-phenylindo
l-3-yl)piperidin-1-yl]propan-2-yl]-2-methylpropanamide;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-azanyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-[4-(1
-phenylindol-3-yl)piperidin-1-yl]propan-2-yl]-2-methyl-propanamide;hydrochlori
de"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-amino-N-[(1R)-1-(1H-indol-3-ylmethyl)-2-keto-2-[4-(1-phe
nylindol-3-yl)piperidino]ethyl]-2-methyl-propionamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C34H37N5O2.ClH/c1-34(2,35)33(41)37-30(20-24-21-36
-29-14-8-6-12-26(24)29)32(40)38-18-16-23(17-19-38)28-22-39(25-10-4-3-5-11-25)3
1-15-9-7-13-27(28)31;/h3-15,21-23,30,36H,16-20,35H2,1-2H3,(H,37,41);1H/t30-;/m
1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "URGZCJPAIKWECX-VNUFCWELSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "583.2714032"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H38ClN5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "584.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC(CC3)C4=CN(C5=C
C=CC=C54)C6=CC=CC=C6)N.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC(CC3)C4=CN(
C5=CC=CC=C54)C6=CC=CC=C6)N.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 962, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "583.2714032"
}
},
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 2,
tautomers -1
}
}
}