PC-Compounds ::= {
{
id {
id cid 71551376
},
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
},
element {
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,
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,
12,
13,
13,
13,
14,
14,
15,
15,
18,
19,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
36,
36,
37,
37,
38,
39,
40,
40,
41,
42,
42
},
aid2 {
16,
17,
9,
17,
49,
16,
21,
53,
18,
19,
54,
22,
24,
59,
12,
60,
61,
42,
81,
82,
10,
16,
43,
11,
44,
45,
14,
19,
13,
17,
46,
15,
47,
48,
18,
25,
20,
24,
27,
50,
22,
30,
23,
51,
52,
32,
26,
55,
56,
57,
33,
58,
36,
37,
35,
62,
29,
31,
63,
64,
38,
39,
40,
67,
34,
65,
66,
41,
68,
35,
69,
42,
70,
71,
74,
38,
72,
39,
73,
75,
76,
41,
77,
78,
79,
80
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 3,
top 10,
bottom 16,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 13,
bottom 17,
below 46,
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
},
conformers {
{
x {
{ 63246, 10, -4 },
{ 46318, 10, -4 },
{ 62781, 10, -4 },
{ 76138, 10, -4 },
{ 46783, 10, -4 },
{ 65143, 10, -4 },
{ 68994, 10, -4 },
{ 152242, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 59209, 10, -4 },
{ 52531, 10, -4 },
{ 3732, 10, -3 },
{ 55637, 10, -4 },
{ 66353, 10, -4 },
{ 56103, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 49801, 10, -4 },
{ 82816, 10, -4 },
{ 55707, 10, -4 },
{ 92601, 10, -4 },
{ 651, 10, -2 },
{ 2866, 10, -3 },
{ 9928, 10, -3 },
{ 2866, 10, -3 },
{ 119315, 10, -4 },
{ 112637, 10, -4 },
{ 3986, 10, -3 },
{ 1291, 10, -2 },
{ 51671, 10, -4 },
{ 2, 10, 0 },
{ 135779, 10, -4 },
{ 2, 10, 0 },
{ 109065, 10, -4 },
{ 96173, 10, -4 },
{ 115743, 10, -4 },
{ 102852, 10, -4 },
{ 35824, 10, -4 },
{ 4173, 10, -3 },
{ 145564, 10, -4 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 61135, 10, -4 },
{ 47062, 10, -4 },
{ 48705, 10, -4 },
{ 68848, 10, -4 },
{ 58819, 10, -4 },
{ 77553, 10, -4 },
{ 85129, 10, -4 },
{ 78064, 10, -4 },
{ 48709, 10, -4 },
{ 97865, 10, -4 },
{ 90289, 10, -4 },
{ 70103, 10, -4 },
{ 2866, 10, -3 },
{ 70177, 10, -4 },
{ 73135, 10, -4 },
{ 7092, 10, -3 },
{ 2866, 10, -3 },
{ 114052, 10, -4 },
{ 121628, 10, -4 },
{ 134364, 10, -4 },
{ 126788, 10, -4 },
{ 36198, 10, -4 },
{ 55333, 10, -4 },
{ 14631, 10, -4 },
{ 130515, 10, -4 },
{ 138091, 10, -4 },
{ 110991, 10, -4 },
{ 90106, 10, -4 },
{ 14631, 10, -4 },
{ 12181, 10, -3 },
{ 100926, 10, -4 },
{ 2966, 10, -3 },
{ 39228, 10, -4 },
{ 150827, 10, -4 },
{ 143251, 10, -4 },
{ 158309, 10, -4 },
{ 150316, 10, -4 }
},
y {
{ -23228, 10, -4 },
{ 8606, 10, -4 },
{ 3226, 10, -4 },
{ -1166, 10, -3 },
{ -33942, 10, -4 },
{ 5011, 10, -3 },
{ 22236, 10, -4 },
{ -57575, 10, -4 },
{ -628, 10, -3 },
{ -8342, 10, -4 },
{ -17847, 10, -4 },
{ 20174, 10, -4 },
{ 27617, 10, -4 },
{ -20894, 10, -4 },
{ 37122, 10, -4 },
{ -13723, 10, -4 },
{ 10669, 10, -4 },
{ -30894, 10, -4 },
{ -25894, 10, -4 },
{ 45169, 10, -4 },
{ -19104, 10, -4 },
{ 53239, 10, -4 },
{ -17041, 10, -4 },
{ 40169, 10, -4 },
{ -15894, 10, -4 },
{ -24484, 10, -4 },
{ -35894, 10, -4 },
{ -46813, 10, -4 },
{ -3937, 10, -3 },
{ 46249, 10, -4 },
{ -44751, 10, -4 },
{ 62389, 10, -4 },
{ -20894, 10, -4 },
{ -52194, 10, -4 },
{ -30894, 10, -4 },
{ -22422, 10, -4 },
{ -3399, 10, -3 },
{ -29865, 10, -4 },
{ -41433, 10, -4 },
{ 55399, 10, -4 },
{ 63468, 10, -4 },
{ -50132, 10, -4 },
{ -1665, 10, -4 },
{ -2145, 10, -4 },
{ -7468, 10, -4 },
{ 26067, 10, -4 },
{ 30537, 10, -4 },
{ 22738, 10, -4 },
{ 4504, 10, -4 },
{ -25894, 10, -4 },
{ -2238, 10, -3 },
{ -24856, 10, -4 },
{ -5767, 10, -4 },
{ -39835, 10, -4 },
{ -13765, 10, -4 },
{ -11289, 10, -4 },
{ 36508, 10, -4 },
{ -9694, 10, -4 },
{ 53728, 10, -4 },
{ 17621, 10, -4 },
{ 28129, 10, -4 },
{ -42094, 10, -4 },
{ -5009, 10, -3 },
{ -52566, 10, -4 },
{ -41475, 10, -4 },
{ -38999, 10, -4 },
{ 41246, 10, -4 },
{ 67392, 10, -4 },
{ -17794, 10, -4 },
{ -55471, 10, -4 },
{ -57947, 10, -4 },
{ -16529, 10, -4 },
{ -35268, 10, -4 },
{ -33994, 10, -4 },
{ -28587, 10, -4 },
{ -47326, 10, -4 },
{ 56068, 10, -4 },
{ 69141, 10, -4 },
{ -46856, 10, -4 },
{ -4438, 10, -3 },
{ -56296, 10, -4 },
{ -63468, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
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 {
5,
5,
6,
6,
9,
11,
11,
12,
14,
14,
15,
15,
18,
20,
20,
22,
25,
26,
26,
27,
29,
29,
30,
32,
33,
36,
37,
40
},
aid2 {
18,
19,
22,
24,
3,
14,
19,
7,
18,
25,
20,
24,
27,
22,
30,
32,
33,
36,
37,
35,
38,
39,
40,
41,
35,
38,
39,
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 { 848, 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 6
},
{
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 14
},
{
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 '00000371F07FB000000000000000000000000000000162C000003060
C000000000005801FE00001E00100000000C28C19E043CC0F2C99000A803357754008280203102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08EC0000000000200008000000000
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 "(2S)-2-amino-N-[(1S)-2-[2-[4-(4-aminobutyl)phenyl]ethylami
no]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-3-(1H-indol-3-yl)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 "(2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylami
no]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide"
},
{
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 "(2S)-2-amino-N-[(2S)-1-[2-[4-(4-amino
butyl)phenyl]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide"
},
{
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 "(2S)-2-amino-N-[(2S)-1-[2-[4-(4-aminobutyl)phenyl]ethylami
no]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide"
},
{
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 "(2S)-2-azanyl-N-[(2S)-1-[2-[4-(4-azanylbutyl)phenyl]ethyla
mino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-3-(1H-indol-3-yl)propanam
ide"
},
{
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 "(2S)-2-amino-N-[(1S)-2-[2-[4-(4-aminobutyl)phenyl]ethylami
no]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-3-(1H-indol-3-yl)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/C34H40N6O2/c35-17-6-5-7-23-12-14-24(15-13-23)16-1
8-37-34(42)32(20-26-22-39-31-11-4-2-9-28(26)31)40-33(41)29(36)19-25-21-38-30-1
0-3-1-8-27(25)30/h1-4,8-15,21-22,29,32,38-39H,5-7,16-20,35-36H2,(H,37,42)(H,40
,41)/t29-,32-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GNEQGXITEXLELW-NYDCQLBNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "564.32127454"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H40N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC
CC5=CC=C(C=C5)CCCCN)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CNC4=CC=CC=C
43)C(=O)NCCC5=CC=C(C=C5)CCCCN)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 { 142, 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 "564.32127454"
}
},
count {
heavy-atom 42,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}