PC-Compounds ::= {
{
id {
id cid 60507045
},
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
},
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,
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,
24,
25,
25,
26,
27,
28,
29,
29,
29,
29,
30,
30,
31,
31
},
aid2 {
19,
26,
30,
27,
31,
10,
11,
15,
14,
16,
43,
19,
23,
51,
8,
9,
12,
32,
10,
33,
34,
11,
35,
36,
37,
38,
39,
40,
13,
14,
16,
18,
17,
19,
41,
42,
20,
44,
45,
46,
21,
47,
22,
48,
22,
49,
50,
24,
25,
26,
52,
28,
53,
27,
28,
54,
30,
31,
55,
56,
57,
58,
59,
60
},
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,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 77265, 10, -4 },
{ 34088, 10, -4 },
{ 34088, 10, -4 },
{ 94547, 10, -4 },
{ 13138, 10, -3 },
{ 68547, 10, -4 },
{ 111906, 10, -4 },
{ 103265, 10, -4 },
{ 111868, 10, -4 },
{ 94586, 10, -4 },
{ 103188, 10, -4 },
{ 120586, 10, -4 },
{ 129648, 10, -4 },
{ 121654, 10, -4 },
{ 85868, 10, -4 },
{ 136355, 10, -4 },
{ 114237, 10, -4 },
{ 132718, 10, -4 },
{ 77227, 10, -4 },
{ 146132, 10, -4 },
{ 142495, 10, -4 },
{ 149202, 10, -4 },
{ 59906, 10, -4 },
{ 50846, 10, -4 },
{ 59906, 10, -4 },
{ 41906, 10, -4 },
{ 41906, 10, -4 },
{ 50846, 10, -4 },
{ 2, 10, 0 },
{ 24339, 10, -4 },
{ 24339, 10, -4 },
{ 117264, 10, -4 },
{ 99298, 10, -4 },
{ 107269, 10, -4 },
{ 117978, 10, -4 },
{ 113966, 10, -4 },
{ 88476, 10, -4 },
{ 92488, 10, -4 },
{ 107155, 10, -4 },
{ 99185, 10, -4 },
{ 89835, 10, -4 },
{ 81864, 10, -4 },
{ 133904, 10, -4 },
{ 110079, 10, -4 },
{ 109638, 10, -4 },
{ 118395, 10, -4 },
{ 128559, 10, -4 },
{ 15029, 10, -3 },
{ 144398, 10, -4 },
{ 155264, 10, -4 },
{ 68524, 10, -4 },
{ 50774, 10, -4 },
{ 65264, 10, -4 },
{ 50774, 10, -4 },
{ 15153, 10, -4 },
{ 15153, 10, -4 },
{ 24339, 10, -4 },
{ 18294, 10, -4 },
{ 18294, 10, -4 },
{ 24339, 10, -4 }
},
y {
{ 634, 10, -4 },
{ 16594, 10, -4 },
{ -5876, 10, -4 },
{ 107, 10, -2 },
{ -16137, 10, -4 },
{ 156, 10, -2 },
{ 767, 10, -4 },
{ -4266, 10, -4 },
{ 10767, 10, -4 },
{ 7, 10, -2 },
{ 15734, 10, -4 },
{ -4199, 10, -4 },
{ -113, 10, -4 },
{ -14083, 10, -4 },
{ 15667, 10, -4 },
{ -7531, 10, -4 },
{ -2079, 10, -3 },
{ 9404, 10, -4 },
{ 10634, 10, -4 },
{ -5431, 10, -4 },
{ 11504, 10, -4 },
{ 4086, 10, -4 },
{ 10567, 10, -4 },
{ 15705, 10, -4 },
{ 151, 10, -4 },
{ 10359, 10, -4 },
{ 359, 10, -4 },
{ -4988, 10, -4 },
{ 5359, 10, -4 },
{ 14368, 10, -4 },
{ -3651, 10, -4 },
{ 3888, 10, -4 },
{ -9031, 10, -4 },
{ -9, 10, -1 },
{ 9714, 10, -4 },
{ 16601, 10, -4 },
{ 1754, 10, -4 },
{ -5134, 10, -4 },
{ 20498, 10, -4 },
{ 20468, 10, -4 },
{ 20432, 10, -4 },
{ 20401, 10, -4 },
{ -218, 10, -2 },
{ -16191, 10, -4 },
{ -24948, 10, -4 },
{ -25388, 10, -4 },
{ 14002, 10, -4 },
{ -10029, 10, -4 },
{ 17404, 10, -4 },
{ 5388, 10, -4 },
{ 218, 10, -2 },
{ 21905, 10, -4 },
{ -297, 10, -3 },
{ -11188, 10, -4 },
{ 9224, 10, -4 },
{ 1493, 10, -4 },
{ 20568, 10, -4 },
{ 15748, 10, -4 },
{ -5031, 10, -4 },
{ -9851, 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,
26,
28,
27,
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 { 609, 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 4
},
{
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
8000048000005801F400001E00100000000D0CE19E0632C6F3C99400A803257254008288202122
20089920BEEC980D66E2C4B1BB96382AE7D419CAE807B0D0C30E80400002000240000080000400
048000000000000000'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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1
H-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1
H-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1
H-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1
H-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2-methyl-1
H-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/C25H29N3O3/c1-17-25(20-5-2-3-6-21(20)26-17)18-9-1
1-28(12-10-18)16-24(29)27-19-7-8-22-23(15-19)31-14-4-13-30-22/h2-3,5-8,15,18,2
6H,4,9-14,16H2,1H3,(H,27,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HXEUWQIEWGMMDF-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 { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.22089180"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H29N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.5"
},
{
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=CC5=C(C=C4)OCCCO5"
},
{
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=CC5=C(C=C4)OCCCO5"
},
{
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 "419.22089180"
}
},
count {
heavy-atom 31,
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
}
}
}