PC-Compounds ::= {
{
id {
id cid 60517299
},
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
},
element {
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,
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,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
20,
26,
30,
33,
11,
12,
16,
15,
17,
45,
20,
24,
25,
26,
27,
58,
9,
10,
13,
34,
11,
35,
36,
12,
37,
38,
39,
40,
41,
42,
14,
15,
17,
19,
18,
20,
43,
44,
21,
46,
47,
48,
22,
49,
23,
50,
23,
51,
52,
26,
53,
54,
55,
56,
57,
28,
29,
30,
59,
31,
60,
32,
32,
61,
62,
63,
64,
65
},
order {
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,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 75673, 10, -4 },
{ 78314, 10, -4 },
{ 120561, 10, -4 },
{ 56103, 10, -4 },
{ 46783, 10, -4 },
{ 72101, 10, -4 },
{ 94778, 10, -4 },
{ 49889, 10, -4 },
{ 43211, 10, -4 },
{ 59674, 10, -4 },
{ 46318, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 59209, 10, -4 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 68994, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81886, 10, -4 },
{ 65422, 10, -4 },
{ 84993, 10, -4 },
{ 97884, 10, -4 },
{ 107669, 10, -4 },
{ 91206, 10, -4 },
{ 110776, 10, -4 },
{ 94312, 10, -4 },
{ 104097, 10, -4 },
{ 123668, 10, -4 },
{ 5403, 10, -3 },
{ 37742, 10, -4 },
{ 39385, 10, -4 },
{ 5988, 10, -3 },
{ 65812, 10, -4 },
{ 46112, 10, -4 },
{ 40179, 10, -4 },
{ 6825, 10, -3 },
{ 66607, 10, -4 },
{ 59004, 10, -4 },
{ 53071, 10, -4 },
{ 48709, 10, -4 },
{ 62619, 10, -4 },
{ 68819, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 82092, 10, -4 },
{ 88024, 10, -4 },
{ 70037, 10, -4 },
{ 61282, 10, -4 },
{ 60808, 10, -4 },
{ 98918, 10, -4 },
{ 11181, 10, -3 },
{ 85139, 10, -4 },
{ 90172, 10, -4 },
{ 106024, 10, -4 },
{ 129561, 10, -4 },
{ 125594, 10, -4 },
{ 117774, 10, -4 }
},
y {
{ -4295, 10, -4 },
{ 31664, 10, -4 },
{ 49418, 10, -4 },
{ -8419, 10, -4 },
{ -5303, 10, -3 },
{ 12653, 10, -4 },
{ 26283, 10, -4 },
{ -2743, 10, -3 },
{ -19987, 10, -4 },
{ -25368, 10, -4 },
{ -10482, 10, -4 },
{ -15862, 10, -4 },
{ -36935, 10, -4 },
{ -39982, 10, -4 },
{ -44982, 10, -4 },
{ 1086, 10, -4 },
{ -49982, 10, -4 },
{ -44982, 10, -4 },
{ -34982, 10, -4 },
{ 3148, 10, -4 },
{ -54982, 10, -4 },
{ -39982, 10, -4 },
{ -49982, 10, -4 },
{ 14715, 10, -4 },
{ 20096, 10, -4 },
{ 24221, 10, -4 },
{ 35788, 10, -4 },
{ 3785, 10, -3 },
{ 43231, 10, -4 },
{ 47355, 10, -4 },
{ 52736, 10, -4 },
{ 54798, 10, -4 },
{ 58923, 10, -4 },
{ -32044, 10, -4 },
{ -17066, 10, -4 },
{ -24866, 10, -4 },
{ -31564, 10, -4 },
{ -26241, 10, -4 },
{ -4285, 10, -4 },
{ -9608, 10, -4 },
{ -18782, 10, -4 },
{ -10983, 10, -4 },
{ 7282, 10, -4 },
{ 1959, 10, -4 },
{ -58923, 10, -4 },
{ -51182, 10, -4 },
{ -44982, 10, -4 },
{ -38782, 10, -4 },
{ -28782, 10, -4 },
{ -61182, 10, -4 },
{ -36882, 10, -4 },
{ -53082, 10, -4 },
{ 8519, 10, -4 },
{ 13842, 10, -4 },
{ 24237, 10, -4 },
{ 24711, 10, -4 },
{ 15956, 10, -4 },
{ 21668, 10, -4 },
{ 33236, 10, -4 },
{ 41952, 10, -4 },
{ 57351, 10, -4 },
{ 60692, 10, -4 },
{ 56997, 10, -4 },
{ 64816, 10, -4 },
{ 60849, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
13,
13,
14,
14,
17,
19,
21,
22,
27,
27,
28,
29,
30,
31
},
aid2 {
15,
17,
14,
15,
17,
19,
21,
22,
23,
23,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 666, 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 4
},
{
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 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 '00000371F07BB0000000000000000000000000000001600000003C60
8000000000005801F400001E00100000000D0CC19E0632C6F3C99400A803257254008288202122
20089920BE6C980C66E2C4B1BB94302866D619C8E80790D0C30E80000002000200000000000400
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 "N-[2-(3-methoxyanilino)-2-oxo-ethyl]-N-methyl-2-[4-(2-meth
yl-1H-indol-3-yl)-1-piperidyl]acetamide"
},
{
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 "N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-2-[4-(2-methy
l-1H-indol-3-yl)-1-piperidinyl]acetamide"
},
{
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 "N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl
-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]acetamide"
},
{
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 "N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-2-[4-(2-methy
l-1H-indol-3-yl)piperidin-1-yl]acetamide"
},
{
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 "N-[2-[(3-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-N-met
hyl-2-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]ethanamide"
},
{
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 "N-[2-keto-2-(m-anisidino)ethyl]-N-methyl-2-[4-(2-methyl-1H
-indol-3-yl)piperidino]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H32N4O3/c1-18-26(22-9-4-5-10-23(22)27-18)19-11
-13-30(14-12-19)17-25(32)29(2)16-24(31)28-20-7-6-8-21(15-20)33-3/h4-10,15,19,2
7H,11-14,16-17H2,1-3H3,(H,28,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ORRBWWYDWWMLHK-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "448.24744090"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H32N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=CC=CC=C2N1)C3CCN(CC3)CC(=O)N(C)CC(=O)NC4=CC(=CC=C
4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=CC=CC=C2N1)C3CCN(CC3)CC(=O)N(C)CC(=O)NC4=CC(=CC=C
4)OC"
},
{
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 { 777, 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 "448.24744090"
}
},
count {
heavy-atom 33,
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 1,
tautomers -1
}
}
}