PC-Compounds ::= {
{
id {
id cid 71968
},
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
},
element {
cl,
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,
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,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
14,
14,
15,
15,
15,
16,
16,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
24,
13,
17,
22,
11,
40,
41,
13,
15,
42,
16,
17,
19,
14,
45,
46,
10,
11,
31,
32,
12,
33,
34,
13,
35,
14,
36,
37,
38,
39,
17,
43,
44,
18,
20,
21,
22,
47,
48,
49,
23,
50,
24,
51,
25,
24,
52,
26,
27,
28,
53,
29,
54,
30,
55,
30,
56,
57
},
order {
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 5,
top 9,
bottom 13,
below 35,
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
},
conformers {
{
x {
{ 120632, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 129292, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 4269, 10, -3 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 23249, 10, -4 },
{ 19264, 10, -4 },
{ 2866, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 2, 10, 0 },
{ 30739, 10, -4 },
{ 92191, 10, -4 },
{ 85991, 10, -4 },
{ 79791, 10, -4 },
{ 89282, 10, -4 },
{ 117341, 10, -4 },
{ 103312, 10, -4 },
{ 106603, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 134662, 10, -4 },
{ 134662, 10, -4 }
},
y {
{ -1095, 10, -3 },
{ 1905, 10, -3 },
{ -595, 10, -3 },
{ 2405, 10, -3 },
{ 905, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ -3595, 10, -3 },
{ -595, 10, -3 },
{ -1095, 10, -3 },
{ 405, 10, -3 },
{ -2095, 10, -3 },
{ 905, 10, -3 },
{ -2595, 10, -3 },
{ 905, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ -595, 10, -3 },
{ 405, 10, -3 },
{ 1905, 10, -3 },
{ -1095, 10, -3 },
{ -595, 10, -3 },
{ 2405, 10, -3 },
{ 3405, 10, -3 },
{ 1905, 10, -3 },
{ 3905, 10, -3 },
{ 2405, 10, -3 },
{ 3405, 10, -3 },
{ -11776, 10, -4 },
{ -4873, 10, -4 },
{ -5124, 10, -4 },
{ -12027, 10, -4 },
{ 1025, 10, -3 },
{ -26776, 10, -4 },
{ -19873, 10, -4 },
{ -20124, 10, -4 },
{ -27027, 10, -4 },
{ 595, 10, -3 },
{ 1525, 10, -3 },
{ -215, 10, -3 },
{ 138, 10, -2 },
{ 138, 10, -2 },
{ -3905, 10, -3 },
{ -3905, 10, -3 },
{ 1905, 10, -3 },
{ 2525, 10, -3 },
{ 1905, 10, -3 },
{ -905, 10, -3 },
{ 715, 10, -3 },
{ -1715, 10, -3 },
{ 3715, 10, -3 },
{ 1285, 10, -3 },
{ 4525, 10, -3 },
{ 2095, 10, -3 },
{ 3715, 10, -3 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
16,
16,
18,
20,
21,
23,
25,
25,
26,
27,
28,
29
},
aid2 {
5,
18,
20,
21,
23,
24,
24,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 583, 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 "2021.10.14"
},
value ival 5
},
{
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 3
},
{
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 10
},
{
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 '00000371E07BB0000400000000000000000000000000000000003060
00000000000000014000001E02100000000C2EC1982432C083C000008802A55250008200002507
000888818866C808603AC197B1942188609600C8C9C71888C08E00004020000200000000804000
040000000000000000'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 "(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methyl-anilino
)-2-oxo-ethyl]hexanamide"
},
{
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 "(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)
-2-oxoethyl]hexanamide"
},
{
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 "(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)-2-oxoethyl]hexanamide"
},
{
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 "(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)
-2-oxoethyl]hexanamide"
},
{
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 "(2S)-2,6-bis(azanyl)-N-[2-[[4-chloranyl-2-(phenylcarbonyl)
phenyl]-methyl-amino]-2-oxidanylidene-ethyl]hexanamide"
},
{
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 "(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methyl-anilino
)-2-keto-ethyl]hexanamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-
12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,
9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LTKOVYBBGBGKTA-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 19, 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 "430.1771684"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H27ClN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "430.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)C(=O)CNC(=O)C(CCCCN)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2)C(=O)CNC(=O)[C@H](CCC
CN)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 { 119, 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 "430.1771684"
}
},
count {
heavy-atom 30,
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
}
}
}