PC-Compounds ::= {
{
id {
id cid 70679007
},
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,
o,
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,
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
},
charge {
{
aid 88,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
24,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
38,
41,
41,
43,
43,
44,
45,
45,
45,
46,
46,
46
},
aid2 {
28,
42,
25,
39,
45,
39,
42,
13,
14,
23,
14,
15,
25,
27,
31,
16,
29,
63,
31,
43,
40,
42,
40,
83,
84,
15,
19,
16,
18,
47,
48,
18,
22,
25,
49,
22,
50,
21,
24,
51,
52,
26,
53,
54,
55,
56,
57,
58,
28,
59,
60,
32,
61,
62,
30,
64,
65,
66,
67,
33,
34,
39,
68,
69,
36,
70,
71,
72,
37,
73,
38,
74,
37,
38,
40,
41,
75,
76,
77,
44,
78,
44,
79,
80,
46,
81,
82,
85,
86,
87
},
order {
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop -1,
lbottom 42,
right 40,
rtop 12,
rbottom 35,
parity same,
type planar
}
},
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 {
{ 141289, 10, -4 },
{ 4001, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 126289, 10, -4 },
{ 75453, 10, -4 },
{ 75453, 10, -4 },
{ 3135, 10, -3 },
{ 96289, 10, -4 },
{ 2269, 10, -3 },
{ 141289, 10, -4 },
{ 141289, 10, -4 },
{ 65991, 10, -4 },
{ 81289, 10, -4 },
{ 65991, 10, -4 },
{ 91289, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 166289, 10, -4 },
{ 171289, 10, -4 },
{ 48671, 10, -4 },
{ 7856, 10, -3 },
{ 156289, 10, -4 },
{ 4001, 10, -3 },
{ 181289, 10, -4 },
{ 3135, 10, -3 },
{ 151289, 10, -4 },
{ 106289, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 186289, 10, -4 },
{ 111289, 10, -4 },
{ 111289, 10, -4 },
{ 126289, 10, -4 },
{ 1403, 10, -3 },
{ 121289, 10, -4 },
{ 121289, 10, -4 },
{ 2269, 10, -3 },
{ 136289, 10, -4 },
{ 5369, 10, -4 },
{ 136289, 10, -4 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 97116, 10, -4 },
{ 90213, 10, -4 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 172116, 10, -4 },
{ 165213, 10, -4 },
{ 165463, 10, -4 },
{ 172366, 10, -4 },
{ 43301, 10, -4 },
{ 84453, 10, -4 },
{ 80486, 10, -4 },
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{ 150463, 10, -4 },
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{ 187116, 10, -4 },
{ 180213, 10, -4 },
{ 93189, 10, -4 },
{ 37456, 10, -4 },
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{ 157116, 10, -4 },
{ 150213, 10, -4 },
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{ 1403, 10, -3 },
{ 124389, 10, -4 },
{ 124389, 10, -4 },
{ 0, 10, 0 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
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{ 1615, 10, -3 },
{ 147489, 10, -4 },
{ 138189, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 93331, 10, -4 }
},
y {
{ 3135, 10, -3 },
{ 45991, 10, -4 },
{ 90991, 10, -4 },
{ 90991, 10, -4 },
{ 4001, 10, -3 },
{ 74038, 10, -4 },
{ 57944, 10, -4 },
{ 60991, 10, -4 },
{ 57331, 10, -4 },
{ 45991, 10, -4 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 70991, 10, -4 },
{ 65991, 10, -4 },
{ 60991, 10, -4 },
{ 65991, 10, -4 },
{ 60991, 10, -4 },
{ 55991, 10, -4 },
{ 75991, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 70991, 10, -4 },
{ 83544, 10, -4 },
{ 2269, 10, -3 },
{ 55991, 10, -4 },
{ 1403, 10, -3 },
{ 70991, 10, -4 },
{ 3135, 10, -3 },
{ 57331, 10, -4 },
{ 75991, 10, -4 },
{ 55991, 10, -4 },
{ 5369, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 60991, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 85991, 10, -4 },
{ 57331, 10, -4 },
{ 55991, 10, -4 },
{ 4001, 10, -3 },
{ 40991, 10, -4 },
{ 45991, 10, -4 },
{ 100991, 10, -4 },
{ 105991, 10, -4 },
{ 68112, 10, -4 },
{ 72097, 10, -4 },
{ 49791, 10, -4 },
{ 82191, 10, -4 },
{ 2481, 10, -3 },
{ 28796, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 74091, 10, -4 },
{ 81618, 10, -4 },
{ 89437, 10, -4 },
{ 8547, 10, -3 },
{ 20569, 10, -4 },
{ 16584, 10, -4 },
{ 1615, 10, -3 },
{ 20135, 10, -4 },
{ 51962, 10, -4 },
{ 69914, 10, -4 },
{ 76817, 10, -4 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 77068, 10, -4 },
{ 70165, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 7136, 10, -3 },
{ 43301, 10, -4 },
{ 67191, 10, -4 },
{ 7136, 10, -3 },
{ 43301, 10, -4 },
{ 59091, 10, -4 },
{ 34791, 10, -4 },
{ 42891, 10, -4 },
{ 99914, 10, -4 },
{ 106817, 10, -4 },
{ 65991, 10, -4 },
{ 7136, 10, -3 },
{ 11136, 10, -3 },
{ 109091, 10, -4 },
{ 100622, 10, -4 },
{ 131351, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
10,
10,
13,
13,
15,
17,
17,
19,
29,
29,
31,
33,
34,
35,
35,
36,
41,
43
},
aid2 {
13,
14,
14,
15,
31,
43,
15,
19,
18,
18,
22,
22,
33,
34,
36,
37,
38,
37,
38,
41,
44,
44
}
}
}
}
}
},
charge 1,
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 { 1, 10, 3 }
},
{
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 3
},
{
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 '00000371F07FB8000000000000000000000000000001600000003C60
8000000000005801FC00001E00100000000C08E19F063FF8B7CC1400A80337F77C0082802D3512
A009D8A13874D88868FAC09D919E21086E9702C8C9A79CC9009E08000040000000201000008000
000040000000000000'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 "ethyl 3-[[2-[[4-[(E)-N
'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methyl-benzimidazole-5-carbony
l]-(2-pyridyl)amino]propanoate;hydron"
},
{
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 "3-[[[2-[[4-[(E)-amino-[hexoxy(oxo)methyl]iminomethyl]anili
no]methyl]-1-methyl-5-benzimidazolyl]-oxomethyl]-(2-pyridinyl)amino]propanoic
acid ethyl ester;hydron"
},
{
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 "ethyl
3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]meth
yl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydron"
},
{
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 "ethyl 3-[[2-[[4-[(E)-N
'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl
]-pyridin-2-ylamino]propanoate;hydron"
},
{
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 "ethyl 3-[[2-[[[4-[(E)-N
'-hexoxycarbonylcarbamimidoyl]phenyl]amino]methyl]-1-methyl-benzimidazol-5-yl]
carbonyl-pyridin-2-yl-amino]propanoate;hydron"
},
{
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 "3-[[2-[[4-[(E)-N
'-hexoxycarbonylamidino]anilino]methyl]-1-methyl-benzimidazole-5-carbonyl]-(2-
pyridyl)amino]propionic acid ethyl ester;hydron"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12
-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)
45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,
35,39,44)/p+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KSGXQBZTULBEEQ-UHFFFAOYSA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "628.32474247"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H42N7O5+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "628.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[H+].CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)
C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[H+].CCCCCCOC(=O)/N=C(\C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C
3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)/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 { 154, 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 "628.32474247"
}
},
count {
heavy-atom 46,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}