PC-Compounds ::= {
{
id {
id cid 10601752
},
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
},
element {
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,
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,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38
},
aid2 {
17,
24,
14,
55,
14,
9,
12,
42,
22,
28,
29,
8,
21,
28,
37,
68,
69,
10,
14,
39,
11,
40,
41,
15,
16,
13,
18,
21,
23,
19,
43,
20,
44,
19,
20,
25,
45,
46,
47,
27,
24,
48,
49,
26,
52,
50,
51,
26,
53,
54,
30,
31,
32,
56,
57,
58,
33,
59,
34,
60,
36,
61,
35,
62,
35,
63,
64,
38,
65,
38,
66,
67
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 10,
bottom 14,
below 39,
parity clockwise,
type tetrahedral
},
planar {
left 6,
ltop -1,
lbottom 8,
right 21,
rtop 13,
rbottom 27,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 132583, 10, -4 },
{ 2866, 10, -3 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 132583, 10, -4 },
{ 141244, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 141244, 10, -4 },
{ 54641, 10, -4 },
{ 149904, 10, -4 },
{ 63301, 10, -4 },
{ 141244, 10, -4 },
{ 149904, 10, -4 },
{ 149904, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 149904, 10, -4 },
{ 158564, 10, -4 },
{ 3732, 10, -3 },
{ 158564, 10, -4 },
{ 167224, 10, -4 },
{ 167224, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 120632, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 123923, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 127214, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 155273, 10, -4 },
{ 141244, 10, -4 },
{ 155273, 10, -4 },
{ 106603, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 144534, 10, -4 },
{ 158564, 10, -4 },
{ 4269, 10, -3 },
{ 158564, 10, -4 },
{ 172594, 10, -4 },
{ 172594, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 127214, 10, -4 },
{ 137953, 10, -4 }
},
y {
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -125, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -56, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 87, 10, -2 },
{ -156, 10, -2 },
{ 87, 10, -2 },
{ -156, 10, -2 },
{ -237, 10, -2 },
{ 6, 10, -2 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ 6, 10, -2 },
{ -237, 10, -2 },
{ -156, 10, -2 },
{ -237, 10, -2 },
{ -25, 10, -2 },
{ 37, 10, -2 },
{ -25, 10, -2 },
{ 306, 10, -2 },
{ 63, 10, -2 },
{ -306, 10, -2 },
{ 387, 10, -2 },
{ 144, 10, -2 },
{ 306, 10, -2 },
{ -387, 10, -2 },
{ -144, 10, -2 },
{ -306, 10, -2 },
{ 306, 10, -2 },
{ 306, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
11,
11,
12,
12,
13,
15,
16,
17,
17,
18,
23,
25,
27,
27,
28,
30,
31,
32,
33,
34,
36,
37
},
aid2 {
28,
37,
4,
15,
16,
13,
18,
23,
19,
20,
19,
20,
25,
26,
26,
30,
31,
32,
33,
34,
36,
35,
35,
38,
38
}
}
}
}
}
},
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 { 735, 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 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 12
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C60
C100000000000001D400001E00180800000C2CE19A063FFE93CA1600A80336F76C008288293122
2009D8A1BE6C988E26F2C4B9BB877828ECD013D8E82798C8E08E20000000000200004000000000
040000000000000000'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 "(2S)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]-2-[2-[
(E)-phenylcarbonohydrazonoyl]anilino]propanoic 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-[2-[(E)-hydrazinylidene(phenyl)methyl]anilino]-3-[4
-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic 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 "(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phen
yl]-2-[2-[(E)-C-phenylcarbonohydrazonoyl]anilino]propanoic 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 "(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[
2-[(E)-C-phenylcarbonohydrazonoyl]anilino]propanoic 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 "(2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[
[2-[(E)-C-phenylcarbonohydrazonoyl]phenyl]amino]propanoic 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)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]-2-[2-[
(E)-phenylcarbohydrazonoyl]anilino]propionic 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/C30H31N5O3/c1-35(28-13-7-8-18-32-28)19-20-38-24-1
6-14-22(15-17-24)21-27(30(36)37)33-26-12-6-5-11-25(26)29(34-31)23-9-3-2-4-10-2
3/h2-18,27,33H,19-21,31H2,1H3,(H,36,37)/b34-29+/t27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MZOMKUYJYYAAQK-RVRHDBOLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 58, 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 "509.24268987"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H31N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "509.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=NN)C3=CC=CC=C3
)C4=CC=CC=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC2=CC=CC=C2/C(=N/N)/C3=
CC=CC=C3)C4=CC=CC=N4"
},
{
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 { 113, 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 "509.24268987"
}
},
count {
heavy-atom 38,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}