PC-Compounds ::= {
{
id {
id cid 60517536
},
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
},
element {
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,
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,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
27,
27,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
19,
24,
29,
26,
30,
10,
11,
15,
14,
16,
42,
19,
23,
50,
8,
9,
12,
31,
10,
32,
33,
11,
34,
35,
36,
37,
38,
39,
13,
14,
16,
18,
17,
19,
40,
41,
20,
43,
44,
45,
21,
46,
22,
47,
22,
48,
49,
24,
25,
27,
26,
51,
28,
28,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 75673, 10, -4 },
{ 78314, 10, -4 },
{ 105028, 10, -4 },
{ 56103, 10, -4 },
{ 46783, 10, -4 },
{ 72101, 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 },
{ 84993, 10, -4 },
{ 88564, 10, -4 },
{ 98349, 10, -4 },
{ 94778, 10, -4 },
{ 101456, 10, -4 },
{ 81421, 10, -4 },
{ 114813, 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 },
{ 6796, 10, -3 },
{ 86638, 10, -4 },
{ 96704, 10, -4 },
{ 107523, 10, -4 },
{ 87314, 10, -4 },
{ 83347, 10, -4 },
{ 75528, 10, -4 },
{ 116091, 10, -4 },
{ 12088, 10, -3 },
{ 113534, 10, -4 }
},
y {
{ 4582, 10, -4 },
{ 40541, 10, -4 },
{ 10769, 10, -4 },
{ 458, 10, -4 },
{ -44153, 10, -4 },
{ 2153, 10, -3 },
{ -18553, 10, -4 },
{ -1111, 10, -3 },
{ -16491, 10, -4 },
{ -1605, 10, -4 },
{ -6985, 10, -4 },
{ -28058, 10, -4 },
{ -31105, 10, -4 },
{ -36105, 10, -4 },
{ 9963, 10, -4 },
{ -41105, 10, -4 },
{ -36105, 10, -4 },
{ -26105, 10, -4 },
{ 12025, 10, -4 },
{ -46105, 10, -4 },
{ -31105, 10, -4 },
{ -41105, 10, -4 },
{ 23592, 10, -4 },
{ 33098, 10, -4 },
{ 16149, 10, -4 },
{ 18212, 10, -4 },
{ 3516, 10, -3 },
{ 27717, 10, -4 },
{ 50046, 10, -4 },
{ 12831, 10, -4 },
{ -23167, 10, -4 },
{ -819, 10, -3 },
{ -15989, 10, -4 },
{ -22687, 10, -4 },
{ -17364, 10, -4 },
{ 4592, 10, -4 },
{ -731, 10, -4 },
{ -9906, 10, -4 },
{ -2106, 10, -4 },
{ 16159, 10, -4 },
{ 10836, 10, -4 },
{ -50046, 10, -4 },
{ -42305, 10, -4 },
{ -36105, 10, -4 },
{ -29905, 10, -4 },
{ -19905, 10, -4 },
{ -52305, 10, -4 },
{ -28005, 10, -4 },
{ -44205, 10, -4 },
{ 26145, 10, -4 },
{ 10256, 10, -4 },
{ 41053, 10, -4 },
{ 28995, 10, -4 },
{ 4812, 10, -3 },
{ 55939, 10, -4 },
{ 51972, 10, -4 },
{ 6764, 10, -4 },
{ 14109, 10, -4 },
{ 18898, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
12,
12,
13,
13,
16,
18,
20,
21,
23,
23,
24,
25,
26,
27
},
aid2 {
14,
16,
13,
14,
16,
18,
20,
21,
22,
22,
24,
25,
27,
26,
28,
28
}
}
}
}
}
},
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 { 566, 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 6
},
{
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 '00000371E07B30000000000000000000000000000001600000003C60
8000000000005801F400001E00100000000D0CC19E0632C6F3C99400A803257254008288202122
20089920BF6C980E66E2C4B1BB95302866D419D8E807D0D0C30E81000002000210000200000400
042000000000000000'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-(2,5-dimethoxyphenyl)-2-[4-(2-methyl-1H-indol-3-yl)-1-pi
peridyl]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-(2,5-dimethoxyphenyl)-2-[4-(2-methyl-1H-indol-3-yl)-1-pi
peridinyl]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-(2,5-dimethoxyphenyl)-2-[4-(2-methyl-1H-in
dol-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-(2,5-dimethoxyphenyl)-2-[4-(2-methyl-1H-indol-3-yl)piper
idin-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-(2,5-dimethoxyphenyl)-2-[4-(2-methyl-1H-indol-3-yl)piper
idin-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-(2,5-dimethoxyphenyl)-2-[4-(2-methyl-1H-indol-3-yl)piper
idino]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/C24H29N3O3/c1-16-24(19-6-4-5-7-20(19)25-16)17-10-
12-27(13-11-17)15-23(28)26-21-14-18(29-2)8-9-22(21)30-3/h4-9,14,17,25H,10-13,1
5H2,1-3H3,(H,26,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DPPHAURJWZHRAB-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 { 39, 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 "407.22089180"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H29N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.5"
},
{
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)NC4=C(C=CC(=C4)OC)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)NC4=C(C=CC(=C4)OC)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 { 666, 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 "407.22089180"
}
},
count {
heavy-atom 30,
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
}
}
}