PC-Compounds ::= {
{
id {
id cid 5362417
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
20,
21,
21,
22,
22,
23,
23,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37
},
aid2 {
15,
23,
26,
24,
27,
24,
25,
64,
25,
34,
37,
15,
17,
50,
10,
11,
12,
15,
13,
38,
39,
14,
40,
41,
16,
42,
43,
14,
44,
45,
46,
47,
23,
24,
48,
18,
19,
49,
21,
51,
52,
22,
53,
54,
21,
22,
25,
55,
56,
57,
58,
59,
60,
61,
34,
62,
63,
30,
35,
29,
30,
31,
32,
36,
65,
33,
66,
67,
33,
68,
69,
70,
71,
73,
74,
36,
72,
75,
76,
77,
78
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 12,
top 23,
bottom 24,
below 48,
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,
71,
72,
73,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 56058, 10, -4 },
{ 76686, 10, -4 },
{ 85347, 10, -4 },
{ 76686, 10, -4 },
{ 21289, 10, -4 },
{ 38231, 10, -4 },
{ 85347, 10, -4 },
{ 39116, 10, -4 },
{ 50706, 10, -4 },
{ 55706, 10, -4 },
{ 40924, 10, -4 },
{ 59366, 10, -4 },
{ 49014, 10, -4 },
{ 39879, 10, -4 },
{ 48627, 10, -4 },
{ 68026, 10, -4 },
{ 37037, 10, -4 },
{ 27526, 10, -4 },
{ 44468, 10, -4 },
{ 32879, 10, -4 },
{ 25447, 10, -4 },
{ 42389, 10, -4 },
{ 68026, 10, -4 },
{ 76686, 10, -4 },
{ 308, 10, -2 },
{ 76686, 10, -4 },
{ 94007, 10, -4 },
{ 111328, 10, -4 },
{ 111328, 10, -4 },
{ 102667, 10, -4 },
{ 12079, 10, -3 },
{ 12079, 10, -3 },
{ 126626, 10, -4 },
{ 85347, 10, -4 },
{ 94007, 10, -4 },
{ 102667, 10, -4 },
{ 94007, 10, -4 },
{ 60722, 10, -4 },
{ 59854, 10, -4 },
{ 34724, 10, -4 },
{ 40276, 10, -4 },
{ 55381, 10, -4 },
{ 63351, 10, -4 },
{ 5403, 10, -3 },
{ 45914, 10, -4 },
{ 37963, 10, -4 },
{ 33814, 10, -4 },
{ 73396, 10, -4 },
{ 3243, 10, -3 },
{ 34509, 10, -4 },
{ 26664, 10, -4 },
{ 2133, 10, -3 },
{ 50217, 10, -4 },
{ 47754, 10, -4 },
{ 37486, 10, -4 },
{ 19699, 10, -4 },
{ 22162, 10, -4 },
{ 43252, 10, -4 },
{ 48586, 10, -4 },
{ 65906, 10, -4 },
{ 6192, 10, -3 },
{ 74566, 10, -4 },
{ 70581, 10, -4 },
{ 2, 10, 0 },
{ 102667, 10, -4 },
{ 126164, 10, -4 },
{ 118279, 10, -4 },
{ 118279, 10, -4 },
{ 126164, 10, -4 },
{ 131235, 10, -4 },
{ 131235, 10, -4 },
{ 88638, 10, -4 },
{ 87467, 10, -4 },
{ 91453, 10, -4 },
{ 102667, 10, -4 },
{ 97107, 10, -4 },
{ 99376, 10, -4 },
{ 90907, 10, -4 }
},
y {
{ -8397, 10, -4 },
{ 23076, 10, -4 },
{ 8076, 10, -4 },
{ -6924, 10, -4 },
{ -47012, 10, -4 },
{ -50613, 10, -4 },
{ 48076, 10, -4 },
{ -4796, 10, -4 },
{ 8076, 10, -4 },
{ 16736, 10, -4 },
{ 10155, 10, -4 },
{ 3076, 10, -4 },
{ 24168, 10, -4 },
{ 201, 10, -2 },
{ -1705, 10, -4 },
{ 8076, 10, -4 },
{ -14577, 10, -4 },
{ -17667, 10, -4 },
{ -21268, 10, -4 },
{ -3414, 10, -3 },
{ -27449, 10, -4 },
{ -3105, 10, -3 },
{ 18076, 10, -4 },
{ 3076, 10, -4 },
{ -43921, 10, -4 },
{ 33076, 10, -4 },
{ 3076, 10, -4 },
{ 3076, 10, -4 },
{ -6924, 10, -4 },
{ 8076, 10, -4 },
{ 6123, 10, -4 },
{ -9971, 10, -4 },
{ -1924, 10, -4 },
{ 38076, 10, -4 },
{ -6924, 10, -4 },
{ -11924, 10, -4 },
{ 53076, 10, -4 },
{ 13092, 10, -4 },
{ 21344, 10, -4 },
{ 10155, 10, -4 },
{ 3989, 10, -4 },
{ -1673, 10, -4 },
{ -1673, 10, -4 },
{ 27812, 10, -4 },
{ 29537, 10, -4 },
{ 25997, 10, -4 },
{ 18811, 10, -4 },
{ 11176, 10, -4 },
{ -10428, 10, -4 },
{ -647, 10, -4 },
{ -11528, 10, -4 },
{ -17451, 10, -4 },
{ -23591, 10, -4 },
{ -1601, 10, -3 },
{ -38289, 10, -4 },
{ -25126, 10, -4 },
{ -32706, 10, -4 },
{ -37189, 10, -4 },
{ -31266, 10, -4 },
{ 23902, 10, -4 },
{ 17, 10, -1 },
{ 38902, 10, -4 },
{ 32, 10, -1 },
{ -53076, 10, -4 },
{ 14276, 10, -4 },
{ 9216, 10, -4 },
{ 11792, 10, -4 },
{ -1564, 10, -3 },
{ -13063, 10, -4 },
{ -6071, 10, -4 },
{ 2223, 10, -4 },
{ -10024, 10, -4 },
{ 3225, 10, -3 },
{ 39153, 10, -4 },
{ -18124, 10, -4 },
{ 47707, 10, -4 },
{ 56176, 10, -4 },
{ 58446, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
27,
27,
28,
28,
29,
35
},
aid2 {
23,
30,
35,
29,
30,
36,
36
}
}
}
}
}
},
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 { 772, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 13
},
{
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 '00000371F07A38000000000000000000000000000001830000003060
00000000000060010000001E00100800000F2CE19806320E82C00600880221D218000208002020
000888810E08880D263684B11A867A20A5F6118AA80798DFF39FA0000100001000005000020000
200000000008000000'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 "4-[[1-[(2S)-3-indan-5-yloxy-2-(2-methoxyethoxymethyl)-3-ox
o-propyl]cyclopentanecarbonyl]amino]cyclohexanecarboxylic acid"
},
{
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 "4-[[[1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxy
ethoxymethyl)-3-oxopropyl]cyclopentyl]-oxomethyl]amino]-1-cyclohexanecarboxyli
c acid"
},
{
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 "4-[[1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)
-2-(2-methoxyethoxymethyl)-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-
1-carboxylic acid"
},
{
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 "4-[[1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxye
thoxymethyl)-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic
acid"
},
{
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 "4-[[1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxye
thoxymethyl)-3-oxidanylidene-propyl]cyclopentyl]carbonylamino]cyclohexane-1-ca
rboxylic acid"
},
{
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 "4-[[1-[(2S)-3-indan-5-yloxy-3-keto-2-(2-methoxyethoxymethy
l)propyl]cyclopentanecarbonyl]amino]cyclohexanecarboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-2
0-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9
,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21?,23-,24?/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZTWZVMIYIIVABD-RZMWZJFBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "515.28830265"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H41NO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "515.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCCOCC(CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=C(CC
C4)C=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=
C(CCC4)C=C3"
},
{
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 { 111, 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 "515.28830265"
}
},
count {
heavy-atom 37,
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
}
}
}