PC-Compounds ::= {
{
id {
id cid 70229850
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
15,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
15,
20,
14,
59,
14,
25,
9,
16,
43,
19,
23,
24,
23,
31,
36,
37,
73,
10,
14,
40,
11,
41,
42,
12,
13,
17,
44,
18,
45,
17,
18,
21,
22,
46,
47,
20,
48,
49,
50,
51,
52,
53,
54,
25,
55,
26,
56,
57,
58,
27,
28,
60,
29,
30,
32,
61,
33,
62,
34,
63,
32,
64,
65,
35,
66,
35,
67,
68,
38,
69,
70,
39,
71,
72,
74,
75,
76,
77,
78,
79
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 14,
bottom 10,
below 40,
parity counterclockwise,
type tetrahedral
},
planar {
left 16,
ltop 5,
lbottom 21,
right 22,
rtop 25,
rbottom 55,
parity any,
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
},
conformers {
{
x {
{ 9673, 10, -3 },
{ 122711, 10, -4 },
{ 11405, 10, -3 },
{ 131371, 10, -4 },
{ 10539, 10, -3 },
{ 79409, 10, -4 },
{ 8807, 10, -3 },
{ 2269, 10, -3 },
{ 10539, 10, -3 },
{ 9673, 10, -3 },
{ 9673, 10, -3 },
{ 10539, 10, -3 },
{ 8807, 10, -3 },
{ 11405, 10, -3 },
{ 9673, 10, -3 },
{ 11405, 10, -3 },
{ 10539, 10, -3 },
{ 8807, 10, -3 },
{ 8807, 10, -3 },
{ 8807, 10, -3 },
{ 122711, 10, -4 },
{ 11405, 10, -3 },
{ 79409, 10, -4 },
{ 70749, 10, -4 },
{ 122711, 10, -4 },
{ 70749, 10, -4 },
{ 122711, 10, -4 },
{ 70749, 10, -4 },
{ 131371, 10, -4 },
{ 11405, 10, -3 },
{ 8807, 10, -3 },
{ 79409, 10, -4 },
{ 131371, 10, -4 },
{ 11405, 10, -3 },
{ 122711, 10, -4 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 5369, 10, -4 },
{ 110759, 10, -4 },
{ 94609, 10, -4 },
{ 90624, 10, -4 },
{ 100021, 10, -4 },
{ 110759, 10, -4 },
{ 827, 10, -2 },
{ 110759, 10, -4 },
{ 827, 10, -2 },
{ 9019, 10, -3 },
{ 94175, 10, -4 },
{ 85949, 10, -4 },
{ 81964, 10, -4 },
{ 119611, 10, -4 },
{ 12808, 10, -3 },
{ 125811, 10, -4 },
{ 108681, 10, -4 },
{ 73849, 10, -4 },
{ 6538, 10, -3 },
{ 67649, 10, -4 },
{ 12808, 10, -3 },
{ 6538, 10, -3 },
{ 6538, 10, -3 },
{ 13674, 10, -3 },
{ 108681, 10, -4 },
{ 93439, 10, -4 },
{ 79409, 10, -4 },
{ 13674, 10, -3 },
{ 108681, 10, -4 },
{ 122711, 10, -4 },
{ 35335, 10, -4 },
{ 27365, 10, -4 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 2269, 10, -3 },
{ 3691, 10, -3 },
{ 4538, 10, -3 },
{ 4311, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 }
},
y {
{ 562, 10, -2 },
{ 1012, 10, -2 },
{ 862, 10, -2 },
{ 1262, 10, -2 },
{ 1112, 10, -2 },
{ 362, 10, -2 },
{ 212, 10, -2 },
{ 81925, 10, -4 },
{ 1012, 10, -2 },
{ 962, 10, -2 },
{ 862, 10, -2 },
{ 812, 10, -2 },
{ 812, 10, -2 },
{ 962, 10, -2 },
{ 662, 10, -2 },
{ 1162, 10, -2 },
{ 712, 10, -2 },
{ 712, 10, -2 },
{ 412, 10, -2 },
{ 512, 10, -2 },
{ 1112, 10, -2 },
{ 1262, 10, -2 },
{ 262, 10, -2 },
{ 412, 10, -2 },
{ 1312, 10, -2 },
{ 212, 10, -2 },
{ 1412, 10, -2 },
{ 112, 10, -2 },
{ 1462, 10, -2 },
{ 1462, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 1562, 10, -2 },
{ 1562, 10, -2 },
{ 1612, 10, -2 },
{ 86925, 10, -4 },
{ 86925, 10, -4 },
{ 81925, 10, -4 },
{ 81925, 10, -4 },
{ 1043, 10, -2 },
{ 102026, 10, -4 },
{ 95123, 10, -4 },
{ 1143, 10, -2 },
{ 843, 10, -2 },
{ 843, 10, -2 },
{ 681, 10, -2 },
{ 681, 10, -2 },
{ 35374, 10, -4 },
{ 42277, 10, -4 },
{ 57026, 10, -4 },
{ 50123, 10, -4 },
{ 105831, 10, -4 },
{ 1081, 10, -2 },
{ 116569, 10, -4 },
{ 1293, 10, -2 },
{ 46569, 10, -4 },
{ 443, 10, -2 },
{ 35831, 10, -4 },
{ 981, 10, -2 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 1431, 10, -2 },
{ 1431, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 1593, 10, -2 },
{ 1593, 10, -2 },
{ 1674, 10, -2 },
{ 91675, 10, -4 },
{ 91675, 10, -4 },
{ 91675, 10, -4 },
{ 91675, 10, -4 },
{ 75725, 10, -4 },
{ 76556, 10, -4 },
{ 78825, 10, -4 },
{ 87295, 10, -4 },
{ 87295, 10, -4 },
{ 78825, 10, -4 },
{ 76556, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
11,
11,
12,
13,
15,
15,
16,
23,
26,
27,
27,
28,
29,
30,
31,
33,
34
},
aid2 {
23,
31,
5,
12,
13,
17,
18,
17,
18,
22,
26,
28,
29,
30,
32,
33,
34,
32,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 68, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 14
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07BB8000000000000000000000000000000000000003C60
8000000000000001D000001E00100800000C2CE19A063FBE93C81600A802B6F76C008288293522
2009D8A1BE6CD88E26F2C4BDBB877928ECD013D8E9E798C8A08E20000000000000004000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-ethylethanamine;(2R)-2-[(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 "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-ethylethanamine;(2R)-3-[4-[2-[methyl(2-pyridinyl)amino]e
thoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyrid
in-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]
ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-ethylethanamine;(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]
ethoxy]phenyl]-2-[(4-oxidanylidene-4-phenyl-but-2-en-2-yl)amino]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "diethylamine;(2R)-2-[(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 "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C27H29N3O4.C4H11N/c1-20(18-25(31)22-8-4-3-5-9-22)
29-24(27(32)33)19-21-11-13-23(14-12-21)34-17-16-30(2)26-10-6-7-15-28-26;1-3-5-
4-2/h3-15,18,24,29H,16-17,19H2,1-2H3,(H,32,33);5H,3-4H2,1-2H3/t24-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IPHTZOSHNVGORH-GJFSDDNBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.30495577"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C31H40N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCNCC.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 "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCNCC.CC(=CC(=O)C1=CC=CC=C1)N[C@H](CC2=CC=C(C=C2)OCCN(C)C3
=CC=CC=N3)C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 104, 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 "532.30495577"
}
},
count {
heavy-atom 39,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}