PC-Compounds ::= {
{
id {
id cid 20689569
},
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
},
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,
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,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
24,
25,
26,
26,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39
},
aid2 {
12,
15,
27,
65,
27,
31,
8,
11,
13,
13,
17,
23,
26,
60,
9,
12,
40,
10,
41,
42,
11,
43,
44,
45,
46,
47,
48,
14,
16,
49,
18,
19,
21,
50,
21,
51,
24,
52,
25,
53,
22,
24,
25,
56,
23,
54,
55,
27,
57,
58,
59,
28,
29,
30,
31,
32,
61,
33,
62,
34,
33,
63,
64,
35,
36,
37,
66,
38,
67,
39,
68,
39,
69,
70
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 12,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 7,
top 22,
bottom 27,
below 57,
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,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70
},
conformers {
{
x {
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 116308, 10, -4 },
{ 99366, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 124398, 10, -4 },
{ 13109, 10, -3 },
{ 12609, 10, -3 },
{ 106603, 10, -4 },
{ 108877, 10, -4 },
{ 110956, 10, -4 },
{ 97942, 10, -4 },
{ 103524, 10, -4 },
{ 91935, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 94014, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 110063, 10, -4 },
{ 121298, 10, -4 },
{ 129414, 10, -4 },
{ 135238, 10, -4 },
{ 136105, 10, -4 },
{ 131754, 10, -4 },
{ 124174, 10, -4 },
{ 104482, 10, -4 },
{ 100497, 10, -4 },
{ 116852, 10, -4 },
{ 104813, 10, -4 },
{ 86038, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 89406, 10, -4 },
{ 66592, 10, -4 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 57932, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 94651, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 8445, 10, -4 },
{ -21555, 10, -4 },
{ -36555, 10, -4 },
{ -26555, 10, -4 },
{ 33391, 10, -4 },
{ 36992, 10, -4 },
{ -26555, 10, -4 },
{ 23445, 10, -4 },
{ 19378, 10, -4 },
{ 26809, 10, -4 },
{ 3547, 10, -3 },
{ 18445, 10, -4 },
{ 40082, 10, -4 },
{ 49863, 10, -4 },
{ 3445, 10, -4 },
{ 56555, 10, -4 },
{ 43683, 10, -4 },
{ 8445, 10, -4 },
{ -6555, 10, -4 },
{ -6555, 10, -4 },
{ 53464, 10, -4 },
{ -11555, 10, -4 },
{ -21555, 10, -4 },
{ 3445, 10, -4 },
{ -11555, 10, -4 },
{ -36555, 10, -4 },
{ -26555, 10, -4 },
{ -41555, 10, -4 },
{ -41555, 10, -4 },
{ -51555, 10, -4 },
{ -36555, 10, -4 },
{ -51555, 10, -4 },
{ -56555, 10, -4 },
{ -41555, 10, -4 },
{ -36555, 10, -4 },
{ -51555, 10, -4 },
{ -41555, 10, -4 },
{ -56555, 10, -4 },
{ -51555, 10, -4 },
{ 26822, 10, -4 },
{ 14009, 10, -4 },
{ 15734, 10, -4 },
{ 22202, 10, -4 },
{ 30454, 10, -4 },
{ 37991, 10, -4 },
{ 41366, 10, -4 },
{ 24271, 10, -4 },
{ 17369, 10, -4 },
{ 51779, 10, -4 },
{ 62619, 10, -4 },
{ 41767, 10, -4 },
{ 14645, 10, -4 },
{ -9655, 10, -4 },
{ -5729, 10, -4 },
{ -12631, 10, -4 },
{ 57613, 10, -4 },
{ -18455, 10, -4 },
{ 6545, 10, -4 },
{ -17755, 10, -4 },
{ -23455, 10, -4 },
{ -38455, 10, -4 },
{ -54655, 10, -4 },
{ -54655, 10, -4 },
{ -62755, 10, -4 },
{ -24655, 10, -4 },
{ -30355, 10, -4 },
{ -54655, 10, -4 },
{ -38455, 10, -4 },
{ -62755, 10, -4 },
{ -54655, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
13,
14,
15,
15,
16,
17,
18,
19,
20,
20,
23,
26,
26,
28,
29,
30,
32,
34,
34,
35,
36,
37,
38
},
aid2 {
13,
17,
12,
14,
16,
18,
19,
21,
21,
24,
25,
24,
25,
7,
28,
29,
30,
32,
33,
33,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 779, 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 11
},
{
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 '00000371E07F38000000000000000000000000000001600000003C60
C100000000000001D400001E00100800000C2CE19A063DFE93C81600A802B6F76C008288293522
2009D8A1BE6CD88E26FAC4BDBB8779A8ECD013D8E9E798D8E28E20000000000200004000000000
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)-2-(2-benzoylanilino)-3-[4-[[(2S)-1-(2-pyridyl)pyrroli
din-2-yl]methoxy]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)-2-(2-benzoylanilino)-3-[4-[[(2S)-1-(2-pyridinyl)-2-py
rrolidinyl]methoxy]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)-2-(2-benzoylanilino)-3-[4-[[(2S)-1-pyri
din-2-ylpyrrolidin-2-yl]methoxy]phenyl]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)-2-(2-benzoylanilino)-3-[4-[[(2S)-1-pyridin-2-ylpyrrol
idin-2-yl]methoxy]phenyl]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)-2-[[2-(phenylcarbonyl)phenyl]amino]-3-[4-[[(2S)-1-pyr
idin-2-ylpyrrolidin-2-yl]methoxy]phenyl]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-(2-benzoylanilino)-3-[4-[[(2S)-1-(2-pyridyl)pyrroli
din-2-yl]methoxy]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/C32H31N3O4/c36-31(24-9-2-1-3-10-24)27-12-4-5-13-2
8(27)34-29(32(37)38)21-23-15-17-26(18-16-23)39-22-25-11-8-20-35(25)30-14-6-7-1
9-33-30/h1-7,9-10,12-19,25,29,34H,8,11,20-22H2,(H,37,38)/t25-,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RPNUQRSDVQEKFG-SVEHJYQDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 7, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "521.23145648"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H31N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "521.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(N(C1)C2=CC=CC=N2)COC3=CC=C(C=C3)CC(C(=O)O)NC4=CC=CC=C
4C(=O)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C[C@H](N(C1)C2=CC=CC=N2)COC3=CC=C(C=C3)C[C@@H](C(=O)O)NC
4=CC=CC=C4C(=O)C5=CC=CC=C5"
},
{
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 "521.23145648"
}
},
count {
heavy-atom 39,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}