PC-Compounds ::= {
{
id {
id cid 70611260
},
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,
80
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39
},
aid2 {
21,
31,
21,
23,
36,
78,
39,
79,
40,
80,
39,
40,
12,
15,
16,
11,
22,
23,
13,
14,
21,
17,
18,
41,
15,
42,
43,
16,
44,
45,
46,
47,
48,
49,
19,
50,
51,
20,
52,
53,
20,
24,
25,
29,
30,
28,
26,
54,
27,
55,
27,
56,
57,
32,
58,
59,
33,
60,
34,
61,
62,
63,
64,
65,
66,
67,
35,
68,
35,
69,
70,
37,
38,
71,
72,
73,
74,
75,
76,
77,
40
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
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,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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,
80
},
conformers {
{
x {
{ 70996, 10, -4 },
{ 83813, 10, -4 },
{ 94157, 10, -4 },
{ 63099, 10, -4 },
{ 6743, 10, -3 },
{ 41449, 10, -4 },
{ 58769, 10, -4 },
{ 50109, 10, -4 },
{ 47988, 10, -4 },
{ 76648, 10, -4 },
{ 67988, 10, -4 },
{ 37988, 10, -4 },
{ 62988, 10, -4 },
{ 62988, 10, -4 },
{ 52988, 10, -4 },
{ 52988, 10, -4 },
{ 32152, 10, -4 },
{ 32152, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 74416, 10, -4 },
{ 76648, 10, -4 },
{ 86496, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 92924, 10, -4 },
{ 85309, 10, -4 },
{ 67988, 10, -4 },
{ 77424, 10, -4 },
{ 102772, 10, -4 },
{ 85309, 10, -4 },
{ 67988, 10, -4 },
{ 76648, 10, -4 },
{ 54439, 10, -4 },
{ 45779, 10, -4 },
{ 54439, 10, -4 },
{ 58769, 10, -4 },
{ 50109, 10, -4 },
{ 40805, 10, -4 },
{ 61912, 10, -4 },
{ 68814, 10, -4 },
{ 68814, 10, -4 },
{ 61912, 10, -4 },
{ 47162, 10, -4 },
{ 54065, 10, -4 },
{ 54065, 10, -4 },
{ 47162, 10, -4 },
{ 37526, 10, -4 },
{ 29642, 10, -4 },
{ 29642, 10, -4 },
{ 37526, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 87555, 10, -4 },
{ 95045, 10, -4 },
{ 90678, 10, -4 },
{ 62619, 10, -4 },
{ 82173, 10, -4 },
{ 81409, 10, -4 },
{ 72674, 10, -4 },
{ 103849, 10, -4 },
{ 108878, 10, -4 },
{ 101696, 10, -4 },
{ 90678, 10, -4 },
{ 62619, 10, -4 },
{ 76648, 10, -4 },
{ 59808, 10, -4 },
{ 48879, 10, -4 },
{ 40409, 10, -4 },
{ 42679, 10, -4 },
{ 48239, 10, -4 },
{ 54439, 10, -4 },
{ 60639, 10, -4 },
{ 68469, 10, -4 },
{ 72799, 10, -4 },
{ 36079, 10, -4 }
},
y {
{ 58257, 10, -4 },
{ 52281, 10, -4 },
{ 44364, 10, -4 },
{ 111856, 10, -4 },
{ 147214, 10, -4 },
{ 152214, 10, -4 },
{ 162214, 10, -4 },
{ 137214, 10, -4 },
{ 412, 10, -2 },
{ 362, 10, -2 },
{ 412, 10, -2 },
{ 412, 10, -2 },
{ 3254, 10, -3 },
{ 4986, 10, -3 },
{ 3254, 10, -3 },
{ 4986, 10, -3 },
{ 49247, 10, -4 },
{ 33153, 10, -4 },
{ 462, 10, -2 },
{ 362, 10, -2 },
{ 4886, 10, -3 },
{ 262, 10, -2 },
{ 37936, 10, -4 },
{ 512, 10, -2 },
{ 312, 10, -2 },
{ 462, 10, -2 },
{ 362, 10, -2 },
{ 30276, 10, -4 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 65918, 10, -4 },
{ 32012, 10, -4 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 106856, 10, -4 },
{ 111856, 10, -4 },
{ 96856, 10, -4 },
{ 152214, 10, -4 },
{ 147214, 10, -4 },
{ 35677, 10, -4 },
{ 26434, 10, -4 },
{ 30419, 10, -4 },
{ 51981, 10, -4 },
{ 55966, 10, -4 },
{ 30419, 10, -4 },
{ 26434, 10, -4 },
{ 55966, 10, -4 },
{ 51981, 10, -4 },
{ 5234, 10, -3 },
{ 54916, 10, -4 },
{ 27484, 10, -4 },
{ 3006, 10, -3 },
{ 574, 10, -2 },
{ 25, 10, -1 },
{ 493, 10, -2 },
{ 331, 10, -2 },
{ 27176, 10, -4 },
{ 2445, 10, -3 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 61932, 10, -4 },
{ 70667, 10, -4 },
{ 69903, 10, -4 },
{ 25907, 10, -4 },
{ 33089, 10, -4 },
{ 38118, 10, -4 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 0, 10, 0 },
{ 103756, 10, -4 },
{ 117225, 10, -4 },
{ 114956, 10, -4 },
{ 106486, 10, -4 },
{ 96856, 10, -4 },
{ 90656, 10, -4 },
{ 96856, 10, -4 },
{ 108756, 10, -4 },
{ 150314, 10, -4 },
{ 149114, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
22,
22,
24,
25,
26,
29,
30,
33,
34
},
aid2 {
20,
24,
25,
29,
30,
26,
27,
27,
33,
34,
35,
35
}
}
}
}
}
},
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 { 676, 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 9
},
{
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 7
},
{
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 '00000371F07B3C000000000000000000000000000001800000003C60
80000000000060014000001E00000800000CBCE1980632C883000600880225D258028200002102
00088801C864880B3032C0D1B1852008648400D9C8073480800E80000000001000000000000000
200000200008000000'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 "methyl
1-indan-2-yl-4-(N-propanoylanilino)piperidine-4-carboxylate;oxalic
acid;propan-2-ol"
},
{
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 "1-(2,3-dihydro-1H-inden-2-yl)-4-[N-(1-oxopropyl)anilino]-4
-piperidinecarboxylic acid methyl ester;oxalic acid;2-propanol"
},
{
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 "methyl
1-(2,3-dihydro-1H-inden-2-yl)-4-(N-propanoylanilino)piperidine-
4-carboxylate;oxalic acid;propan-2-ol"
},
{
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 "methyl
1-(2,3-dihydro-1H-inden-2-yl)-4-(N-propanoylanilino)piperidine-4-carboxylate;
oxalic acid;propan-2-ol"
},
{
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 "ethanedioic acid;methyl
1-(2,3-dihydro-1H-inden-2-yl)-4-[phenyl(propanoyl)amino]piperidine-4-carboxyl
ate;propan-2-ol"
},
{
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 "1-indan-2-yl-4-(N-propionylanilino)isonipecotic acid
methyl ester;oxalic acid;propan-2-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H30N2O3.C3H8O.C2H2O4/c1-3-23(28)27(21-11-5-4-6
-12-21)25(24(29)30-2)13-15-26(16-14-25)22-17-19-9-7-8-10-20(19)18-22;1-3(2)4;3
-1(4)2(5)6/h4-12,22H,3,13-18H2,1-2H3;3-4H,1-2H3;(H,3,4)(H,5,6)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZRXOHLWNWUTQIL-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "556.27846624"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H40N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "556.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)C3CC4=CC=CC=C4C3)C(=O)OC.C
C(C)O.C(=O)(C(=O)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 "CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)C3CC4=CC=CC=C4C3)C(=O)OC.C
C(C)O.C(=O)(C(=O)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 { 145, 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 "556.27846624"
}
},
count {
heavy-atom 40,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}