PC-Compounds ::= {
{
id {
id cid 70244947
},
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
},
element {
o,
o,
o,
o,
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,
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,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
14,
14,
15,
15,
16,
16,
16,
17,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
34
},
aid2 {
14,
19,
13,
54,
13,
24,
8,
15,
38,
16,
22,
23,
22,
30,
9,
13,
35,
10,
36,
37,
11,
12,
17,
39,
18,
40,
17,
18,
20,
21,
19,
41,
42,
43,
44,
45,
46,
47,
48,
49,
24,
50,
25,
51,
52,
53,
26,
27,
55,
28,
29,
31,
56,
32,
57,
33,
58,
31,
59,
60,
34,
61,
34,
62,
63
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 13,
below 35,
parity clockwise,
type tetrahedral
},
planar {
left 15,
ltop 5,
lbottom 20,
right 21,
rtop 24,
rbottom 50,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 6001, 10, -3 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 49272, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 },
{ 68671, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 77331, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 }
},
y {
{ -275, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 425, 10, -2 },
{ 275, 10, -2 },
{ -475, 10, -2 },
{ -625, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 325, 10, -2 },
{ -425, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ -575, 10, -2 },
{ -425, 10, -2 },
{ 475, 10, -2 },
{ -625, 10, -2 },
{ 575, 10, -2 },
{ -725, 10, -2 },
{ 625, 10, -2 },
{ 625, 10, -2 },
{ -725, 10, -2 },
{ -775, 10, -2 },
{ 725, 10, -2 },
{ 725, 10, -2 },
{ 775, 10, -2 },
{ 206, 10, -2 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ 306, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ -48326, 10, -4 },
{ -41423, 10, -4 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ -26674, 10, -4 },
{ -33577, 10, -4 },
{ 22131, 10, -4 },
{ 244, 10, -2 },
{ 32869, 10, -4 },
{ 456, 10, -2 },
{ -37131, 10, -4 },
{ -394, 10, -2 },
{ -47869, 10, -4 },
{ 144, 10, -2 },
{ -594, 10, -2 },
{ -756, 10, -2 },
{ 594, 10, -2 },
{ 594, 10, -2 },
{ -756, 10, -2 },
{ -837, 10, -2 },
{ 756, 10, -2 },
{ 756, 10, -2 },
{ 837, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
10,
10,
11,
12,
14,
14,
22,
25,
26,
26,
27,
28,
29,
30,
32,
33
},
aid2 {
22,
30,
5,
11,
12,
17,
18,
17,
18,
25,
27,
28,
29,
31,
32,
33,
31,
34,
34
}
}
}
}
}
},
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 { 669, 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 2
},
{
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 '00000371E07B38000000000000000000000000000000000000003C60
8000000000000001D000001E00100800000C2CE19A063FBE93C81600A802B6F76C008288293522
2009D8A1BE6CD88E26F2C4BDBB877928ECD013D8E9E798C8A08E20000000000000004000000000
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 "(2S)-2-[[(Z)-1-methyl-3-oxo-3-phenyl-prop-1-enyl]amino]-3-
[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]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)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]-2-[[
(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]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-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]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-[
[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]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-[
[(Z)-4-oxidanylidene-4-phenyl-but-2-en-2-yl]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)-2-[[(Z)-3-keto-1-methyl-3-phenyl-prop-1-enyl]amino]-3
-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]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/C27H29N3O4/c1-20(18-25(31)22-8-4-3-5-9-22)29-24(2
7(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26/h3-15,18,24,2
9H,16-17,19H2,1-2H3,(H,32,33)/b20-18-/t24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IUBVFCPNCZVINL-QAACRSNZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 54, 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 "459.21580641"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H29N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=CC(=O)C1=CC=CC=C1)NC(CC2=CC=C(C=C2)OCCN(C)C3=CC=CC=N3)
C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C(=C/C(=O)C1=CC=CC=C1)/N[C@@H](CC2=CC=C(C=C2)OCCN(C)C3=C
C=CC=N3)C(=O)O"
},
{
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 { 918, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.21580641"
}
},
count {
heavy-atom 34,
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
}
}
}