PC-Compounds ::= {
{
id {
id cid 71417318
},
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,
86,
87,
88
},
element {
o,
o,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
21,
21,
21,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
28,
28,
29,
29,
30,
30,
30,
31,
32,
33,
33,
33,
34,
34,
35,
35,
37,
37,
38,
38,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44
},
aid2 {
20,
22,
27,
36,
18,
22,
59,
19,
24,
67,
20,
25,
68,
27,
30,
72,
31,
32,
75,
36,
84,
85,
12,
13,
14,
45,
15,
46,
47,
16,
48,
49,
18,
50,
51,
17,
52,
53,
17,
54,
55,
56,
57,
20,
58,
21,
22,
60,
23,
61,
62,
24,
63,
64,
65,
66,
26,
27,
69,
28,
70,
71,
29,
31,
32,
34,
33,
36,
73,
74,
35,
37,
76,
77,
38,
78,
39,
79,
40,
41,
39,
80,
81,
42,
82,
43,
83,
44,
86,
44,
87,
88
},
order {
double,
double,
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,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 5,
top 20,
bottom 14,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 21,
bottom 22,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 7,
top 26,
bottom 27,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 8,
top 33,
bottom 36,
below 73,
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,
86,
87,
88
},
conformers {
{
x {
{ 46318, 10, -4 },
{ 39639, 10, -4 },
{ 63246, 10, -4 },
{ 9928, 10, -3 },
{ 52531, 10, -4 },
{ 38163, 10, -4 },
{ 62781, 10, -4 },
{ 76138, 10, -4 },
{ 46783, 10, -4 },
{ 95708, 10, -4 },
{ 72101, 10, -4 },
{ 65422, 10, -4 },
{ 81886, 10, -4 },
{ 68994, 10, -4 },
{ 68529, 10, -4 },
{ 84993, 10, -4 },
{ 78314, 10, -4 },
{ 59209, 10, -4 },
{ 36067, 10, -4 },
{ 56103, 10, -4 },
{ 2612, 10, -3 },
{ 42746, 10, -4 },
{ 22069, 10, -4 },
{ 29512, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 66353, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 82816, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 7971, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 92601, 10, -4 },
{ 86388, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 83282, 10, -4 },
{ 96173, 10, -4 },
{ 8996, 10, -3 },
{ 102852, 10, -4 },
{ 99745, 10, -4 },
{ 76242, 10, -4 },
{ 59953, 10, -4 },
{ 61597, 10, -4 },
{ 82092, 10, -4 },
{ 88024, 10, -4 },
{ 692, 10, -2 },
{ 75132, 10, -4 },
{ 68323, 10, -4 },
{ 62391, 10, -4 },
{ 90462, 10, -4 },
{ 88818, 10, -4 },
{ 83578, 10, -4 },
{ 76002, 10, -4 },
{ 61135, 10, -4 },
{ 54457, 10, -4 },
{ 42059, 10, -4 },
{ 2022, 10, -3 },
{ 27399, 10, -4 },
{ 18433, 10, -4 },
{ 16694, 10, -4 },
{ 33165, 10, -4 },
{ 24911, 10, -4 },
{ 43832, 10, -4 },
{ 68848, 10, -4 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 78064, 10, -4 },
{ 84742, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 7424, 10, -3 },
{ 75884, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 77215, 10, -4 },
{ 98099, 10, -4 },
{ 101775, 10, -4 },
{ 91567, 10, -4 },
{ 88034, 10, -4 },
{ 108918, 10, -4 },
{ 103886, 10, -4 }
},
y {
{ 9731, 10, -4 },
{ 17174, 10, -4 },
{ -22104, 10, -4 },
{ -2336, 10, -3 },
{ 28741, 10, -4 },
{ 439, 10, -2 },
{ 435, 10, -3 },
{ -10536, 10, -4 },
{ -32818, 10, -4 },
{ -6412, 10, -4 },
{ 32865, 10, -4 },
{ 40308, 10, -4 },
{ 34928, 10, -4 },
{ 2336, 10, -3 },
{ 49814, 10, -4 },
{ 44433, 10, -4 },
{ 51876, 10, -4 },
{ 21298, 10, -4 },
{ 34122, 10, -4 },
{ 11793, 10, -4 },
{ 33094, 10, -4 },
{ 26679, 10, -4 },
{ 42236, 10, -4 },
{ 48915, 10, -4 },
{ -5155, 10, -4 },
{ -7218, 10, -4 },
{ -12598, 10, -4 },
{ -16723, 10, -4 },
{ -1977, 10, -3 },
{ -17979, 10, -4 },
{ -2477, 10, -3 },
{ -2977, 10, -3 },
{ -27484, 10, -4 },
{ -1477, 10, -3 },
{ -3477, 10, -3 },
{ -15917, 10, -4 },
{ -34928, 10, -4 },
{ -1977, 10, -3 },
{ -2977, 10, -3 },
{ -44433, 10, -4 },
{ -32865, 10, -4 },
{ -51876, 10, -4 },
{ -40308, 10, -4 },
{ -49814, 10, -4 },
{ 28251, 10, -4 },
{ 43229, 10, -4 },
{ 35429, 10, -4 },
{ 28731, 10, -4 },
{ 34054, 10, -4 },
{ 17164, 10, -4 },
{ 22487, 10, -4 },
{ 5601, 10, -3 },
{ 50687, 10, -4 },
{ 41512, 10, -4 },
{ 49312, 10, -4 },
{ 55152, 10, -4 },
{ 57628, 10, -4 },
{ 27191, 10, -4 },
{ 34634, 10, -4 },
{ 35716, 10, -4 },
{ 31188, 10, -4 },
{ 27027, 10, -4 },
{ 47258, 10, -4 },
{ 39146, 10, -4 },
{ 53924, 10, -4 },
{ 53071, 10, -4 },
{ 46412, 10, -4 },
{ 5628, 10, -4 },
{ -541, 10, -4 },
{ -1021, 10, -4 },
{ -6344, 10, -4 },
{ -4643, 10, -4 },
{ -12086, 10, -4 },
{ -2477, 10, -3 },
{ -38711, 10, -4 },
{ -24564, 10, -4 },
{ -32364, 10, -4 },
{ -857, 10, -3 },
{ -4097, 10, -3 },
{ -1667, 10, -3 },
{ -3287, 10, -3 },
{ -45711, 10, -4 },
{ -26972, 10, -4 },
{ -5133, 10, -4 },
{ -1797, 10, -4 },
{ -57769, 10, -4 },
{ -3903, 10, -3 },
{ -54428, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
18,
19,
25,
28,
28,
29,
29,
30,
32,
34,
35,
37,
37,
38,
40,
41,
42,
43
},
aid2 {
31,
32,
5,
22,
7,
29,
31,
32,
34,
8,
35,
38,
39,
40,
41,
39,
42,
43,
44,
44
}
}
}
}
}
},
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 { 981, 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 5
},
{
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 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 '00000371F07FB800000000000000000000000000000162C000003060
C000000000005801F400001E00100000000D28C19E043CC0F2C99000A803357754008280203102
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 "(2S)-N-[(1R)-2-[[(1S)-2-[[(1S)-2-amino-1-benzyl-2-oxo-ethy
l]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(cyclohexylmethyl)-2-oxo
-ethyl]pyrrolidine-2-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 "(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropa
n-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxoprop
an-2-yl]-2-pyrrolidinecarboxamide"
},
{
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)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-ox
opropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide"
},
{
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)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropa
n-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxoprop
an-2-yl]pyrrolidine-2-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 "(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-3-
phenyl-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]
-3-cyclohexyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-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 "(2S)-N-[(1R)-2-[[(1S)-2-[[(1S)-2-amino-1-benzyl-2-keto-eth
yl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-1-(cyclohexylmethyl)-2-k
eto-ethyl]pyrrolidine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H44N6O4/c35-31(41)28(18-22-10-3-1-4-11-22)38-3
4(44)30(20-24-21-37-26-15-8-7-14-25(24)26)40-33(43)29(19-23-12-5-2-6-13-23)39-
32(42)27-16-9-17-36-27/h1,3-4,7-8,10-11,14-15,21,23,27-30,36-37H,2,5-6,9,12-13
,16-20H2,(H2,35,41)(H,38,44)(H,39,42)(H,40,43)/t27-,28-,29+,30-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CLGKJUVZYXDOGN-ZXYZSCNASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "600.34240391"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H44N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "600.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=CC=
C4)C(=O)N)NC(=O)C5CCCN5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)C[C@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@
@H](CC4=CC=CC=C4)C(=O)N)NC(=O)[C@@H]5CCCN5"
},
{
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 { 158, 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 "600.34240391"
}
},
count {
heavy-atom 44,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}