PC-Compounds ::= {
{
id {
id cid 60506369
},
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
},
element {
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,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
30,
30
},
aid2 {
18,
29,
30,
9,
10,
14,
13,
15,
42,
18,
22,
23,
7,
8,
11,
31,
9,
32,
33,
10,
34,
35,
36,
37,
38,
39,
12,
13,
15,
17,
16,
18,
40,
41,
19,
43,
44,
45,
20,
46,
21,
47,
21,
48,
49,
24,
50,
51,
52,
53,
54,
25,
26,
27,
55,
28,
56,
29,
57,
29,
58,
59,
60,
61
},
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,
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
},
conformers {
{
x {
{ 75673, 10, -4 },
{ 94312, 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 },
{ 65422, 10, -4 },
{ 84993, 10, -4 },
{ 94778, 10, -4 },
{ 78314, 10, -4 },
{ 97884, 10, -4 },
{ 81421, 10, -4 },
{ 91206, 10, -4 },
{ 104097, 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 },
{ 72247, 10, -4 },
{ 103951, 10, -4 },
{ 7728, 10, -3 },
{ 105376, 10, -4 },
{ 110164, 10, -4 },
{ 102819, 10, -4 }
},
y {
{ -2233, 10, -4 },
{ 54798, 10, -4 },
{ -6357, 10, -4 },
{ -50967, 10, -4 },
{ 14715, 10, -4 },
{ -25368, 10, -4 },
{ -17924, 10, -4 },
{ -23305, 10, -4 },
{ -8419, 10, -4 },
{ -138, 10, -2 },
{ -34873, 10, -4 },
{ -3792, 10, -3 },
{ -4292, 10, -3 },
{ 3148, 10, -4 },
{ -4792, 10, -3 },
{ -4292, 10, -3 },
{ -3292, 10, -3 },
{ 521, 10, -3 },
{ -5292, 10, -3 },
{ -3792, 10, -3 },
{ -4792, 10, -3 },
{ 16778, 10, -4 },
{ 22158, 10, -4 },
{ 26283, 10, -4 },
{ 28345, 10, -4 },
{ 33726, 10, -4 },
{ 3785, 10, -3 },
{ 43231, 10, -4 },
{ 45293, 10, -4 },
{ 56861, 10, -4 },
{ -29982, 10, -4 },
{ -15004, 10, -4 },
{ -22804, 10, -4 },
{ -29502, 10, -4 },
{ -24179, 10, -4 },
{ -2223, 10, -4 },
{ -7546, 10, -4 },
{ -1672, 10, -3 },
{ -8921, 10, -4 },
{ 9345, 10, -4 },
{ 4022, 10, -4 },
{ -56861, 10, -4 },
{ -4912, 10, -3 },
{ -4292, 10, -3 },
{ -3672, 10, -3 },
{ -2672, 10, -3 },
{ -5912, 10, -3 },
{ -3482, 10, -3 },
{ -5102, 10, -3 },
{ 10581, 10, -4 },
{ 15904, 10, -4 },
{ 26299, 10, -4 },
{ 26773, 10, -4 },
{ 18018, 10, -4 },
{ 2373, 10, -3 },
{ 32447, 10, -4 },
{ 39129, 10, -4 },
{ 47846, 10, -4 },
{ 50794, 10, -4 },
{ 58139, 10, -4 },
{ 62927, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
11,
11,
12,
12,
15,
17,
19,
20,
24,
24,
25,
26,
27,
28
},
aid2 {
13,
15,
12,
13,
15,
17,
19,
20,
21,
21,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 555, 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 3
},
{
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 1
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B30000000000000000000000000000001600000003C60
8000000000005801F400001E00100000000D0CC19E0632C6F3C99400A803257254008288202122
20089920BE6C980C66E2C4B1BB94302864D611C8E80790D0C20EA0000000000200004000000000
040000000000000000'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 "N-[(4-methoxyphenyl)methyl]-N-methyl-2-[4-(2-methyl-1H-ind
ol-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 "2021.10.14"
},
value sval "N-[(4-methoxyphenyl)methyl]-N-methyl-2-[4-(2-methyl-1H-ind
ol-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 "2021.10.14"
},
value sval "N-[(4-methoxyphenyl)methyl]-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 "2021.10.14"
},
value sval "N-[(4-methoxyphenyl)methyl]-N-methyl-2-[4-(2-methyl-1H-ind
ol-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 "2021.10.14"
},
value sval "N-[(4-methoxyphenyl)methyl]-N-methyl-2-[4-(2-methyl-1H-ind
ol-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 "2021.10.14"
},
value sval "N-methyl-2-[4-(2-methyl-1H-indol-3-yl)piperidino]-N-p-anis
yl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H31N3O2/c1-18-25(22-6-4-5-7-23(22)26-18)20-12-
14-28(15-13-20)17-24(29)27(2)16-19-8-10-21(30-3)11-9-19/h4-11,20,26H,12-17H2,1
-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QCPKDBVDMSVFQK-UHFFFAOYSA-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 "405.24162724"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H31N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "405.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C2=CC=CC=C2N1)C3CCN(CC3)CC(=O)N(C)CC4=CC=C(C=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C2=CC=CC=C2N1)C3CCN(CC3)CC(=O)N(C)CC4=CC=C(C=C4)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 486, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "405.24162724"
}
},
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
}
}
}