PC-Compounds ::= {
{
id {
id cid 70631676
},
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
},
element {
f,
f,
f,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
7,
8,
8,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
28,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
50,
51,
51,
52,
53
},
aid2 {
53,
53,
53,
26,
38,
25,
27,
26,
34,
39,
30,
37,
40,
54,
101,
54,
19,
25,
61,
21,
27,
70,
20,
30,
71,
31,
82,
83,
18,
19,
55,
56,
22,
23,
57,
26,
58,
24,
27,
59,
25,
28,
60,
62,
63,
64,
65,
66,
67,
29,
68,
69,
72,
73,
74,
32,
33,
31,
34,
75,
35,
76,
36,
77,
78,
79,
37,
80,
37,
81,
84,
85,
86,
41,
87,
88,
42,
89,
90,
43,
44,
45,
46,
47,
91,
48,
92,
50,
93,
51,
94,
49,
95,
49,
96,
97,
52,
98,
52,
99,
100,
54
},
order {
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 13,
top 17,
bottom 26,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 15,
top 24,
bottom 27,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 14,
top 25,
bottom 28,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 16,
top 34,
bottom 30,
below 75,
parity counterclockwise,
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
},
conformers {
{
x {
{ 138322, 10, -4 },
{ 134662, 10, -4 },
{ 148322, 10, -4 },
{ 100632, 10, -4 },
{ 65991, 10, -4 },
{ 4001, 10, -3 },
{ 91972, 10, -4 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 160643, 10, -4 },
{ 151982, 10, -4 },
{ 74651, 10, -4 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 83312, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 3135, 10, -3 },
{ 57331, 10, -4 },
{ 91972, 10, -4 },
{ 100632, 10, -4 },
{ 2269, 10, -3 },
{ 65991, 10, -4 },
{ 91972, 10, -4 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 109292, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 143322, 10, -4 },
{ 151982, 10, -4 },
{ 81191, 10, -4 },
{ 77206, 10, -4 },
{ 97341, 10, -4 },
{ 77942, 10, -4 },
{ 3672, 10, -3 },
{ 51962, 10, -4 },
{ 74651, 10, -4 },
{ 98172, 10, -4 },
{ 91972, 10, -4 },
{ 85772, 10, -4 },
{ 97532, 10, -4 },
{ 106002, 10, -4 },
{ 103732, 10, -4 },
{ 20569, 10, -4 },
{ 16584, 10, -4 },
{ 48671, 10, -4 },
{ 3672, 10, -3 },
{ 51131, 10, -4 },
{ 57331, 10, -4 },
{ 63531, 10, -4 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 3672, 10, -3 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 866, 10, -3 },
{ 3672, 10, -3 },
{ 1403, 10, -3 },
{ 866, 10, -3 },
{ 106192, 10, -4 },
{ 114662, 10, -4 },
{ 112392, 10, -4 },
{ 42131, 10, -4 },
{ 46116, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 5404, 10, -3 },
{ 25981, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 5404, 10, -3 },
{ 25981, 10, -4 },
{ 4001, 10, -3 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 1403, 10, -3 },
{ 166012, 10, -4 }
},
y {
{ 8919, 10, -3 },
{ 7553, 10, -3 },
{ 7187, 10, -3 },
{ 862, 10, -2 },
{ 962, 10, -2 },
{ 712, 10, -2 },
{ 712, 10, -2 },
{ 1262, 10, -2 },
{ 962, 10, -2 },
{ 412, 10, -2 },
{ 8053, 10, -3 },
{ 9553, 10, -3 },
{ 812, 10, -2 },
{ 862, 10, -2 },
{ 962, 10, -2 },
{ 1162, 10, -2 },
{ 962, 10, -2 },
{ 1012, 10, -2 },
{ 862, 10, -2 },
{ 862, 10, -2 },
{ 812, 10, -2 },
{ 1112, 10, -2 },
{ 962, 10, -2 },
{ 812, 10, -2 },
{ 862, 10, -2 },
{ 812, 10, -2 },
{ 812, 10, -2 },
{ 712, 10, -2 },
{ 712, 10, -2 },
{ 1012, 10, -2 },
{ 1112, 10, -2 },
{ 662, 10, -2 },
{ 662, 10, -2 },
{ 1162, 10, -2 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 512, 10, -2 },
{ 812, 10, -2 },
{ 1312, 10, -2 },
{ 362, 10, -2 },
{ 1412, 10, -2 },
{ 262, 10, -2 },
{ 1462, 10, -2 },
{ 1462, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 1562, 10, -2 },
{ 1562, 10, -2 },
{ 1612, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 8053, 10, -3 },
{ 8553, 10, -3 },
{ 102026, 10, -4 },
{ 95123, 10, -4 },
{ 1043, 10, -2 },
{ 893, 10, -2 },
{ 893, 10, -2 },
{ 781, 10, -2 },
{ 75, 10, -1 },
{ 1112, 10, -2 },
{ 1174, 10, -2 },
{ 1112, 10, -2 },
{ 90831, 10, -4 },
{ 931, 10, -2 },
{ 101569, 10, -4 },
{ 87026, 10, -4 },
{ 80123, 10, -4 },
{ 924, 10, -2 },
{ 993, 10, -2 },
{ 712, 10, -2 },
{ 65, 10, -1 },
{ 712, 10, -2 },
{ 1081, 10, -2 },
{ 693, 10, -2 },
{ 693, 10, -2 },
{ 110374, 10, -4 },
{ 117277, 10, -4 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ 1224, 10, -2 },
{ 1131, 10, -2 },
{ 75831, 10, -4 },
{ 781, 10, -2 },
{ 86569, 10, -4 },
{ 125374, 10, -4 },
{ 132277, 10, -4 },
{ 42026, 10, -4 },
{ 35123, 10, -4 },
{ 1431, 10, -2 },
{ 1431, 10, -2 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 1593, 10, -2 },
{ 1593, 10, -2 },
{ 1674, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 8363, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
20,
21,
29,
29,
31,
32,
33,
35,
36,
41,
41,
42,
42,
43,
44,
45,
46,
47,
48,
50,
51
},
aid2 {
13,
15,
14,
32,
33,
16,
35,
36,
37,
37,
43,
44,
45,
46,
47,
48,
50,
51,
49,
49,
52,
52
}
}
}
}
}
},
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 { 104, 10, 1 }
},
{
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 13
},
{
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 5
},
{
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 19
},
{
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 '00000371F07FBD800000000000000000000000000000000000003060
C0000000000000015000001F00100800000D2CE19816320E82C00600880221D218000208002020
000888818E08880E663684B13B973820A6F61198A80798C8A08E20000000000000004000000000
000000000000000000'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 "methyl
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-benzyloxy-propanoyl]amino]-3-(4-ben
zyloxyphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoate;2,2,2-triflu
oroacetic acid"
},
{
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-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-3-phenylmeth
oxypropyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propyl]amino]-1-oxopropyl]amin
o]-4-methylpentanoic acid methyl ester;2,2,2-trifluoroacetic acid"
},
{
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 "methyl
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylm
ethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amin
o]-4-methylpentanoate;2,2,2-trifluoroacetic acid"
},
{
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 "methyl
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-3-(4-
phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoate;2,2,2-
trifluoroacetic acid"
},
{
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 "methyl
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-phenylmethoxy-propanoyl]amino]-3-(
4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-pentanoate;2,2
,2-tris(fluoranyl)ethanoic acid"
},
{
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-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-benzoxy-propanoy
l]amino]-3-(4-benzoxyphenyl)propanoyl]amino]propanoyl]amino]-4-methyl-valeric
acid methyl ester;2,2,2-trifluoroacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C36H46N4O7.C2HF3O2/c1-24(2)19-32(36(44)45-4)40-33
(41)25(3)38-35(43)31(39-34(42)30(37)23-46-21-27-11-7-5-8-12-27)20-26-15-17-29(
18-16-26)47-22-28-13-9-6-10-14-28;3-2(4,5)1(6)7/h5-18,24-25,30-32H,19-23,37H2,
1-4H3,(H,38,43)(H,39,42)(H,40,41);(H,6,7)/t25-,30+,31+,32+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZNHGVQHYOIIPAO-OIGLBVJOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "760.32951358"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C38H47F3N4O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "760.8"
},
{
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)CC(C(=O)OC)NC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)OCC2=CC=CC
=C2)NC(=O)C(COCC3=CC=CC=C3)N.C(=O)(C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)NC(=O)[C@H](CC1=CC=C(C=
C1)OCC2=CC=CC=C2)NC(=O)[C@H](COCC3=CC=CC=C3)N.C(=O)(C(F)(F)F)O"
},
{
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 { 195, 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 "760.32951358"
}
},
count {
heavy-atom 54,
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 2,
tautomers -1
}
}
}