PC-Compounds ::= {
{
id {
id cid 70617068
},
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,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
25,
25,
25,
26,
26,
27,
27,
27,
29,
29,
30,
30,
30,
31,
31,
31,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
39,
39,
40,
40,
40,
41,
41,
41,
43,
43,
43,
44,
44,
46,
46,
47,
47,
48,
48,
49,
50,
50,
51,
51,
52,
52,
53,
53
},
aid2 {
22,
24,
28,
38,
42,
45,
54,
105,
18,
21,
22,
23,
28,
66,
24,
31,
67,
27,
38,
74,
32,
33,
79,
34,
42,
87,
35,
45,
88,
46,
55,
55,
101,
102,
55,
103,
104,
19,
24,
56,
20,
57,
58,
21,
59,
60,
61,
62,
23,
25,
63,
26,
64,
65,
29,
32,
28,
30,
68,
33,
39,
36,
69,
70,
43,
71,
72,
73,
44,
38,
41,
75,
37,
42,
76,
46,
77,
78,
40,
80,
81,
47,
84,
45,
82,
83,
48,
85,
86,
89,
90,
91,
49,
92,
93,
94,
49,
95,
50,
51,
96,
52,
97,
53,
98,
54,
99,
54,
100
},
order {
double,
double,
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,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 8,
top 19,
bottom 24,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 9,
top 25,
bottom 22,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 11,
top 30,
bottom 28,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 13,
top 41,
bottom 38,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 14,
top 37,
bottom 42,
below 76,
parity any,
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,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105
},
conformers {
{
x {
{ 72566, 10, -4 },
{ 75421, 10, -4 },
{ 79244, 10, -4 },
{ 96173, 10, -4 },
{ 102852, 10, -4 },
{ 143092, 10, -4 },
{ 151312, 10, -4 },
{ 56103, 10, -4 },
{ 66353, 10, -4 },
{ 68404, 10, -4 },
{ 92601, 10, -4 },
{ 46783, 10, -4 },
{ 115743, 10, -4 },
{ 129262, 10, -4 },
{ 8996, 10, -3 },
{ 93532, 10, -4 },
{ 77068, 10, -4 },
{ 58199, 10, -4 },
{ 49547, 10, -4 },
{ 42104, 10, -4 },
{ 46156, 10, -4 },
{ 62781, 10, -4 },
{ 59674, 10, -4 },
{ 67341, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 82816, 10, -4 },
{ 76138, 10, -4 },
{ 3732, 10, -3 },
{ 7971, 10, -3 },
{ 77546, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 109065, 10, -4 },
{ 119315, 10, -4 },
{ 86388, 10, -4 },
{ 117219, 10, -4 },
{ 9928, 10, -3 },
{ 2866, 10, -3 },
{ 125871, 10, -4 },
{ 112171, 10, -4 },
{ 112637, 10, -4 },
{ 85626, 10, -4 },
{ 2866, 10, -3 },
{ 133314, 10, -4 },
{ 83282, 10, -4 },
{ 2, 10, 0 },
{ 121957, 10, -4 },
{ 2, 10, 0 },
{ 125063, 10, -4 },
{ 128635, 10, -4 },
{ 134848, 10, -4 },
{ 13842, 10, -3 },
{ 141527, 10, -4 },
{ 86853, 10, -4 },
{ 6301, 10, -3 },
{ 532, 10, -2 },
{ 44947, 10, -4 },
{ 38468, 10, -4 },
{ 36729, 10, -4 },
{ 40256, 10, -4 },
{ 47434, 10, -4 },
{ 57748, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 64427, 10, -4 },
{ 63394, 10, -4 },
{ 86957, 10, -4 },
{ 7424, 10, -3 },
{ 75884, 10, -4 },
{ 82013, 10, -4 },
{ 74088, 10, -4 },
{ 58819, 10, -4 },
{ 94528, 10, -4 },
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{ 48709, 10, -4 },
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{ 2866, 10, -3 },
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{ 12181, 10, -3 },
{ 132371, 10, -4 },
{ 81973, 10, -4 },
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{ 89279, 10, -4 },
{ 2866, 10, -3 },
{ 77812, 10, -4 },
{ 79456, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 120923, 10, -4 },
{ 126709, 10, -4 },
{ 136774, 10, -4 },
{ 142561, 10, -4 },
{ 91606, 10, -4 },
{ 99598, 10, -4 },
{ 75142, 10, -4 },
{ 72928, 10, -4 },
{ 153238, 10, -4 }
},
y {
{ 23962, 10, -4 },
{ 3728, 10, -3 },
{ 16519, 10, -4 },
{ -15315, 10, -4 },
{ -22758, 10, -4 },
{ -3835, 10, -3 },
{ 14006, 10, -4 },
{ 29343, 10, -4 },
{ 4952, 10, -4 },
{ 53116, 10, -4 },
{ 1633, 10, -4 },
{ -15268, 10, -4 },
{ -11191, 10, -4 },
{ -27111, 10, -4 },
{ -34326, 10, -4 },
{ -51274, 10, -4 },
{ -45893, 10, -4 },
{ 39121, 10, -4 },
{ 44136, 10, -4 },
{ 37457, 10, -4 },
{ 28315, 10, -4 },
{ 219, 10, -2 },
{ 12395, 10, -4 },
{ 43172, 10, -4 },
{ 10332, 10, -4 },
{ 827, 10, -4 },
{ -429, 10, -4 },
{ 7014, 10, -4 },
{ -222, 10, -3 },
{ -9934, 10, -4 },
{ 57167, 10, -4 },
{ -722, 10, -3 },
{ -1222, 10, -3 },
{ -3748, 10, -4 },
{ -28139, 10, -4 },
{ -17378, 10, -4 },
{ -37917, 10, -4 },
{ -581, 10, -3 },
{ 278, 10, -3 },
{ -42932, 10, -4 },
{ 5757, 10, -4 },
{ -20696, 10, -4 },
{ 51275, 10, -4 },
{ -1722, 10, -3 },
{ -36254, 10, -4 },
{ -26883, 10, -4 },
{ -222, 10, -3 },
{ 7819, 10, -4 },
{ -1222, 10, -3 },
{ 17325, 10, -4 },
{ 376, 10, -4 },
{ 19387, 10, -4 },
{ 2439, 10, -4 },
{ 11944, 10, -4 },
{ -43831, 10, -4 },
{ 3521, 10, -3 },
{ 49145, 10, -4 },
{ 48292, 10, -4 },
{ 42479, 10, -4 },
{ 34366, 10, -4 },
{ 26409, 10, -4 },
{ 22248, 10, -4 },
{ 6501, 10, -4 },
{ 16529, 10, -4 },
{ 11206, 10, -4 },
{ -942, 10, -4 },
{ 56768, 10, -4 },
{ -5044, 10, -4 },
{ -7014, 10, -4 },
{ -14814, 10, -4 },
{ 61466, 10, -4 },
{ 62313, 10, -4 },
{ -722, 10, -3 },
{ 7526, 10, -4 },
{ -9641, 10, -4 },
{ -22355, 10, -4 },
{ -20298, 10, -4 },
{ -12498, 10, -4 },
{ -21161, 10, -4 },
{ -35991, 10, -4 },
{ -43577, 10, -4 },
{ -47942, 10, -4 },
{ -47089, 10, -4 },
{ 898, 10, -3 },
{ 11954, 10, -4 },
{ 6631, 10, -4 },
{ -9912, 10, -4 },
{ -21747, 10, -4 },
{ 46266, 10, -4 },
{ 47622, 10, -4 },
{ 56285, 10, -4 },
{ -2342, 10, -3 },
{ -23963, 10, -4 },
{ -31762, 10, -4 },
{ 88, 10, -3 },
{ -1532, 10, -3 },
{ 21939, 10, -4 },
{ -5517, 10, -4 },
{ 2528, 10, -3 },
{ -2176, 10, -4 },
{ -57167, 10, -4 },
{ -49995, 10, -4 },
{ -51786, 10, -4 },
{ -41278, 10, -4 },
{ 19899, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
18,
23,
26,
26,
27,
29,
29,
33,
34,
35,
39,
44,
47,
48,
48,
50,
51,
52,
53
},
aid2 {
32,
33,
24,
9,
29,
32,
11,
33,
39,
44,
13,
42,
47,
49,
49,
50,
51,
52,
53,
54,
54
}
}
}
}
}
},
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 { 14, 10, 2 }
},
{
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 8
},
{
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 9
},
{
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 17
},
{
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 '00000371F07FF800000000000000000000000000000162C580003060
0000000000005801F400001E00100800000C2CC19E043FC6F3C99200A803357774008280213122
2008D9A1BE6C980866F2C291B394700864D611C8D8079CCBE08EA0000000000200004000000000
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 "N-[(1S)-2-[[(1S)-1-[[(1S)-2-[(2S)-2-(ethylcarbamoyl)pyrrol
idin-1-yl]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]am
ino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-5-oxo-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 "N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[(
2S)-2-(ethylcarbamoyl)-1-pyrrolidinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amin
o]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-oxo-2-pyrro
lidinecarboxamide"
},
{
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-[(2S)-1-[[(2S)-5-(diaminomethyliden
eamino)-1-[[(2S)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-3-(1
H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(4-hydr
oxyphenyl)-1-oxopropan-2-yl]-5-oxopyrrolidine-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 "N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[(
2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amin
o]-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-oxopyrrolid
ine-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 "N-[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-
1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-p
ropan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxi
danylidene-propan-2-yl]-5-oxidanylidene-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 "N-[(1S)-2-[[(1S)-1-[[(1S)-2-[(2S)-2-(ethylcarbamoyl)pyrrol
idino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]amino
]-1-(4-hydroxybenzyl)-2-keto-ethyl]-5-keto-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/C38H50N10O7/c1-2-41-36(54)31-10-6-18-48(31)37(55)
30(20-23-21-43-26-8-4-3-7-25(23)26)47-33(51)27(9-5-17-42-38(39)40)45-35(53)29(
19-22-11-13-24(49)14-12-22)46-34(52)28-15-16-32(50)44-28/h3-4,7-8,11-14,21,27-
31,43,49H,2,5-6,9-10,15-20H2,1H3,(H,41,54)(H,44,50)(H,45,53)(H,46,52)(H,47,51)
(H4,39,40,42)/t27-,28?,29-,30-,31-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RMMGGMHRZSJRCE-NVLPFLBZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 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 "758.38639397"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C38H50N10O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "758.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)C1CCCN1C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCN=C(N)
N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C5CCC(=O)N5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C
@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)C5CCC(=O)N5"
},
{
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 { 266, 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 "758.38639397"
}
},
count {
heavy-atom 55,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}