PC-Compounds ::= {
{
id {
id cid 6445226
},
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
},
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
}
},
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,
65,
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,
63,
64,
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 35,
rbottom 12,
parity opposite,
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
},
conformers {
{
x {
{ 17092, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 17092, 10, -3 },
{ 90084, 10, -4 },
{ 90084, 10, -4 },
{ 45981, 10, -4 },
{ 11092, 10, -3 },
{ 3732, 10, -3 },
{ 15592, 10, -3 },
{ 15592, 10, -3 },
{ 80622, 10, -4 },
{ 9592, 10, -3 },
{ 80622, 10, -4 },
{ 10592, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 19592, 10, -3 },
{ 20092, 10, -3 },
{ 63301, 10, -4 },
{ 93191, 10, -4 },
{ 18592, 10, -3 },
{ 54641, 10, -4 },
{ 21092, 10, -3 },
{ 45981, 10, -4 },
{ 18092, 10, -3 },
{ 12092, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 21592, 10, -3 },
{ 12592, 10, -3 },
{ 12592, 10, -3 },
{ 14092, 10, -3 },
{ 2866, 10, -3 },
{ 13592, 10, -3 },
{ 13592, 10, -3 },
{ 3732, 10, -3 },
{ 15092, 10, -3 },
{ 2, 10, 0 },
{ 16592, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 111746, 10, -4 },
{ 104843, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 201746, 10, -4 },
{ 194843, 10, -4 },
{ 195094, 10, -4 },
{ 201997, 10, -4 },
{ 57932, 10, -4 },
{ 99084, 10, -4 },
{ 95117, 10, -4 },
{ 87297, 10, -4 },
{ 180094, 10, -4 },
{ 186997, 10, -4 },
{ 216746, 10, -4 },
{ 209843, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 10782, 10, -3 },
{ 186746, 10, -4 },
{ 179843, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 210551, 10, -4 },
{ 21902, 10, -3 },
{ 221289, 10, -4 },
{ 12282, 10, -3 },
{ 12282, 10, -3 },
{ 2866, 10, -3 },
{ 13902, 10, -3 },
{ 13902, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 16212, 10, -3 },
{ 15282, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -2, 10, 0 },
{ -14019, 10, -4 },
{ 30981, 10, -4 },
{ 30981, 10, -4 },
{ -2679, 10, -4 },
{ 14028, 10, -4 },
{ -2067, 10, -4 },
{ 981, 10, -4 },
{ -2679, 10, -4 },
{ -14019, 10, -4 },
{ -1134, 10, -3 },
{ 5981, 10, -4 },
{ 10981, 10, -4 },
{ 5981, 10, -4 },
{ 981, 10, -4 },
{ 5981, 10, -4 },
{ 981, 10, -4 },
{ -4019, 10, -4 },
{ 15981, 10, -4 },
{ -2866, 10, -3 },
{ -3732, 10, -3 },
{ 10981, 10, -4 },
{ 23533, 10, -4 },
{ -2866, 10, -3 },
{ -4019, 10, -4 },
{ -3732, 10, -3 },
{ 10981, 10, -4 },
{ -2, 10, 0 },
{ -2679, 10, -4 },
{ 15981, 10, -4 },
{ -4019, 10, -4 },
{ -45981, 10, -4 },
{ -1134, 10, -3 },
{ 5981, 10, -4 },
{ -2679, 10, -4 },
{ 981, 10, -4 },
{ -1134, 10, -3 },
{ 5981, 10, -4 },
{ 25981, 10, -4 },
{ -2679, 10, -4 },
{ -4019, 10, -4 },
{ -1134, 10, -3 },
{ -19019, 10, -4 },
{ -14019, 10, -4 },
{ 40981, 10, -4 },
{ 45981, 10, -4 },
{ 8101, 10, -4 },
{ 12087, 10, -4 },
{ -10219, 10, -4 },
{ 22181, 10, -4 },
{ -2654, 10, -3 },
{ -22554, 10, -4 },
{ -39441, 10, -4 },
{ -43426, 10, -4 },
{ 14081, 10, -4 },
{ 21607, 10, -4 },
{ 29426, 10, -4 },
{ 25459, 10, -4 },
{ -30781, 10, -4 },
{ -34766, 10, -4 },
{ -352, 10, -2 },
{ -31215, 10, -4 },
{ 9904, 10, -4 },
{ 16807, 10, -4 },
{ -8049, 10, -4 },
{ -1788, 10, -3 },
{ -13894, 10, -4 },
{ 17057, 10, -4 },
{ 10155, 10, -4 },
{ -49081, 10, -4 },
{ -5135, 10, -3 },
{ -42881, 10, -4 },
{ -16709, 10, -4 },
{ 1135, 10, -3 },
{ 7181, 10, -4 },
{ -16709, 10, -4 },
{ 1135, 10, -3 },
{ -919, 10, -4 },
{ -25219, 10, -4 },
{ -17119, 10, -4 },
{ 39904, 10, -4 },
{ 46807, 10, -4 },
{ 5981, 10, -4 },
{ 1135, 10, -3 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 40611, 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 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value sval "ethyl 3-[[2-[[4-[(Z)-N
'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methyl-benzimidazole-5-carbony
l]-(2-pyridyl)amino]propanoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[[[2-[[4-[(Z)-amino-[hexoxy(oxo)methyl]iminomethyl]anili
no]methyl]-1-methyl-5-benzimidazolyl]-oxomethyl]-(2-pyridinyl)amino]propanoic
acid ethyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "ethyl
3-[[2-[[4-[(Z)-N'-hexoxycarbonylcarbamimidoyl]anilino]meth
yl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "ethyl 3-[[2-[[4-[(Z)-N
'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl
]-pyridin-2-ylamino]propanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "ethyl 3-[[2-[[[4-[(Z)-N
'-hexoxycarbonylcarbamimidoyl]phenyl]amino]methyl]-1-methyl-benzimidazol-5-yl]
carbonyl-pyridin-2-yl-amino]propanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[[2-[[4-[(Z)-N
'-hexoxycarbonylamidino]anilino]methyl]-1-methyl-benzimidazole-5-carbonyl]-(2-
pyridyl)amino]propionic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
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)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KSGXQBZTULBEEQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 57, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "627.31691743"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H41N7O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "627.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "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 "2021.10.14"
},
value sval "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 "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 154, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "627.31691743"
}
},
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 1,
tautomers -1
}
}
}