PC-Compounds ::= {
{
id {
id cid 24789481
},
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
},
element {
o,
o,
o,
o,
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,
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,
1,
2,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
37,
37,
38,
38,
39,
40,
42
},
aid2 {
12,
15,
20,
41,
15,
21,
36,
41,
13,
21,
55,
32,
36,
74,
28,
42,
77,
34,
41,
80,
24,
42,
16,
17,
18,
14,
15,
43,
19,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
22,
23,
25,
26,
27,
24,
29,
56,
30,
57,
28,
58,
59,
60,
61,
62,
63,
64,
65,
66,
36,
35,
67,
35,
68,
32,
37,
38,
69,
70,
34,
39,
40,
71,
72,
73,
39,
75,
40,
76,
78,
79,
81
},
order {
single,
single,
single,
single,
double,
double,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 7,
top 14,
bottom 15,
below 43,
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
},
conformers {
{
x {
{ 104387, 10, -4 },
{ 3, 10, 0 },
{ 99035, 10, -4 },
{ 68424, 10, -4 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 85366, 10, -4 },
{ 55981, 10, -4 },
{ 65686, 10, -4 },
{ 3866, 10, -3 },
{ 80468, 10, -4 },
{ 113898, 10, -4 },
{ 87445, 10, -4 },
{ 80014, 10, -4 },
{ 96956, 10, -4 },
{ 123408, 10, -4 },
{ 116988, 10, -4 },
{ 110808, 10, -4 },
{ 82093, 10, -4 },
{ 3, 10, 0 },
{ 75856, 10, -4 },
{ 74662, 10, -4 },
{ 91604, 10, -4 },
{ 73776, 10, -4 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 64641, 10, -4 },
{ 76741, 10, -4 },
{ 93683, 10, -4 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 86251, 10, -4 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 75468, 10, -4 },
{ 81549, 10, -4 },
{ 76728, 10, -4 },
{ 74265, 10, -4 },
{ 121493, 10, -4 },
{ 129305, 10, -4 },
{ 125324, 10, -4 },
{ 122885, 10, -4 },
{ 118904, 10, -4 },
{ 111091, 10, -4 },
{ 104911, 10, -4 },
{ 108892, 10, -4 },
{ 116704, 10, -4 },
{ 89974, 10, -4 },
{ 68765, 10, -4 },
{ 96211, 10, -4 },
{ 238, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 462, 10, -2 },
{ 4, 10, 0 },
{ 72133, 10, -4 },
{ 99579, 10, -4 },
{ 452, 10, -2 },
{ 41215, 10, -4 },
{ 49441, 10, -4 },
{ 53426, 10, -4 },
{ 8754, 10, -3 },
{ 6135, 10, -3 },
{ 6135, 10, -3 },
{ 33291, 10, -4 },
{ 61079, 10, -4 },
{ 6135, 10, -3 },
{ 33291, 10, -4 },
{ 33291, 10, -4 },
{ 7799, 10, -3 }
},
y {
{ 19834, 10, -4 },
{ -37047, 10, -4 },
{ 3361, 10, -4 },
{ 22413, 10, -4 },
{ 42953, 10, -4 },
{ -37047, 10, -4 },
{ 26014, 10, -4 },
{ 27953, 10, -4 },
{ 52898, 10, -4 },
{ -22047, 10, -4 },
{ 46317, 10, -4 },
{ 16744, 10, -4 },
{ 16233, 10, -4 },
{ 9541, 10, -4 },
{ 13142, 10, -4 },
{ 13653, 10, -4 },
{ 26254, 10, -4 },
{ 7233, 10, -4 },
{ -24, 10, -3 },
{ -47047, 10, -4 },
{ 29104, 10, -4 },
{ -6931, 10, -4 },
{ -333, 10, -3 },
{ 38886, 10, -4 },
{ -57047, 10, -4 },
{ -47047, 10, -4 },
{ -47047, 10, -4 },
{ 42953, 10, -4 },
{ -16713, 10, -4 },
{ -13112, 10, -4 },
{ 12953, 10, -4 },
{ 22953, 10, -4 },
{ -7047, 10, -4 },
{ -17047, 10, -4 },
{ -19803, 10, -4 },
{ 37953, 10, -4 },
{ 7953, 10, -4 },
{ 7953, 10, -4 },
{ -2047, 10, -4 },
{ -2047, 10, -4 },
{ -32047, 10, -4 },
{ 54977, 10, -4 },
{ 18148, 10, -4 },
{ 14799, 10, -4 },
{ 7219, 10, -4 },
{ 7757, 10, -4 },
{ 11738, 10, -4 },
{ 1955, 10, -3 },
{ 24338, 10, -4 },
{ 32151, 10, -4 },
{ 2817, 10, -3 },
{ 9149, 10, -4 },
{ 1336, 10, -4 },
{ 5317, 10, -4 },
{ 30163, 10, -4 },
{ -5016, 10, -4 },
{ 818, 10, -4 },
{ -57047, 10, -4 },
{ -63247, 10, -4 },
{ -57047, 10, -4 },
{ -40847, 10, -4 },
{ -47047, 10, -4 },
{ -53247, 10, -4 },
{ -53247, 10, -4 },
{ -47047, 10, -4 },
{ -40847, 10, -4 },
{ -20862, 10, -4 },
{ -15028, 10, -4 },
{ 28779, 10, -4 },
{ 21876, 10, -4 },
{ -22873, 10, -4 },
{ -1597, 10, -3 },
{ -25868, 10, -4 },
{ 24853, 10, -4 },
{ 11053, 10, -4 },
{ 11053, 10, -4 },
{ 57047, 10, -4 },
{ -5147, 10, -4 },
{ -5147, 10, -4 },
{ -18947, 10, -4 },
{ 60641, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
11,
13,
19,
19,
22,
23,
24,
29,
30,
31,
31,
33,
33,
37,
38
},
aid2 {
28,
42,
24,
42,
7,
22,
23,
29,
30,
28,
35,
35,
37,
38,
39,
40,
39,
40
}
}
}
}
}
},
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 { 916, 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 7
},
{
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 4
},
{
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 '00000371F07BB8000000000000000000000000000001600000003060
0000000000000001D000001E00100000000C6CC19E04379896C99400A80325F37C0082802DB710
A009D981A854C98A683AC0D9319F21886C9602D889679DC8A08E40000000000000008000000000
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 "tert-butyl
(2S)-2-[[5-[[4-[(tert-butoxycarbonylamino)methyl]phenyl]methylcarbamoyl]-1H-i
midazole-4-carbonyl]amino]-3-phenyl-propanoate"
},
{
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-[[[5-[[[4-[[[(2-methylpropan-2-yl)oxy-oxomethyl]ami
no]methyl]phenyl]methylamino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]-3-
phenylpropanoic acid tert-butyl ester"
},
{
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 "tert-butyl
(2S)-2-[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]m
ethylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate"
},
{
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 "tert-butyl
(2S)-2-[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylca
rbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate"
},
{
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 "tert-butyl
(2S)-2-[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylca
rbamoyl]-1H-imidazol-4-yl]carbonylamino]-3-phenyl-propanoate"
},
{
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-[[5-[[4-[(tert-butoxycarbonylamino)methyl]benzyl]ca
rbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenyl-propionic acid tert-butyl
ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H39N5O6/c1-30(2,3)41-28(39)23(16-20-10-8-7-9-1
1-20)36-27(38)25-24(34-19-35-25)26(37)32-17-21-12-14-22(15-13-21)18-33-29(40)4
2-31(4,5)6/h7-15,19,23H,16-18H2,1-6H3,(H,32,37)(H,33,40)(H,34,35)(H,36,38)/t23
-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OFVPTQYHBSAEHG-QHCPKHFHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "577.29003398"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H39N5O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "577.7"
},
{
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)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)NCC3=CC
=C(C=C3)CNC(=O)OC(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)NCC
3=CC=C(C=C3)CNC(=O)OC(C)(C)C"
},
{
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 { 152, 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 "577.29003398"
}
},
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 1,
tautomers -1
}
}
}