PC-Compounds ::= {
{
id {
id cid 57345716
},
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,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33,
34
},
aid2 {
9,
15,
16,
29,
10,
11,
13,
12,
14,
16,
18,
27,
21,
29,
54,
33,
34,
10,
11,
12,
35,
36,
37,
38,
39,
40,
18,
41,
42,
19,
20,
43,
17,
21,
17,
22,
23,
44,
45,
46,
47,
48,
49,
24,
25,
50,
26,
51,
25,
52,
53,
28,
55,
28,
56,
57,
30,
31,
32,
33,
58,
34,
59,
60,
61
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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 {
{ 7079, 10, -3 },
{ 89138, 10, -4 },
{ 38432, 10, -4 },
{ 798, 10, -2 },
{ 91034, 10, -4 },
{ 9712, 10, -3 },
{ 52098, 10, -4 },
{ 23761, 10, -4 },
{ 798, 10, -2 },
{ 72728, 10, -4 },
{ 86871, 10, -4 },
{ 88809, 10, -4 },
{ 798, 10, -2 },
{ 100784, 10, -4 },
{ 68565, 10, -4 },
{ 848, 10, -2 },
{ 748, 10, -2 },
{ 8846, 10, -3 },
{ 103731, 10, -4 },
{ 107585, 10, -4 },
{ 58242, 10, -4 },
{ 71144, 10, -4 },
{ 8846, 10, -3 },
{ 54362, 10, -4 },
{ 60856, 10, -4 },
{ 9712, 10, -3 },
{ 10578, 10, -3 },
{ 10578, 10, -3 },
{ 42193, 10, -4 },
{ 36049, 10, -4 },
{ 3981, 10, -3 },
{ 26144, 10, -4 },
{ 33666, 10, -4 },
{ 2, 10, 0 },
{ 68344, 10, -4 },
{ 68344, 10, -4 },
{ 91255, 10, -4 },
{ 91255, 10, -4 },
{ 90189, 10, -4 },
{ 95009, 10, -4 },
{ 73694, 10, -4 },
{ 77679, 10, -4 },
{ 96567, 10, -4 },
{ 109656, 10, -4 },
{ 105559, 10, -4 },
{ 97807, 10, -4 },
{ 103041, 10, -4 },
{ 111803, 10, -4 },
{ 11213, 10, -3 },
{ 75065, 10, -4 },
{ 8309, 10, -3 },
{ 48228, 10, -4 },
{ 58614, 10, -4 },
{ 5443, 10, -3 },
{ 9712, 10, -3 },
{ 11115, 10, -3 },
{ 11115, 10, -3 },
{ 45951, 10, -4 },
{ 23812, 10, -4 },
{ 35997, 10, -4 },
{ 13859, 10, -4 }
},
y {
{ 9764, 10, -4 },
{ 36341, 10, -4 },
{ 23659, 10, -4 },
{ -8717, 10, -4 },
{ 19513, 10, -4 },
{ -18717, 10, -4 },
{ 13017, 10, -4 },
{ -9277, 10, -4 },
{ 5425, 10, -4 },
{ -1646, 10, -4 },
{ -1646, 10, -4 },
{ 9764, 10, -4 },
{ -18717, 10, -4 },
{ 21738, 10, -4 },
{ 19513, 10, -4 },
{ 27332, 10, -4 },
{ 27332, 10, -4 },
{ -23717, 10, -4 },
{ 31294, 10, -4 },
{ 14408, 10, -4 },
{ 20907, 10, -4 },
{ 37085, 10, -4 },
{ -33717, 10, -4 },
{ 30573, 10, -4 },
{ 38717, 10, -4 },
{ -38717, 10, -4 },
{ -23717, 10, -4 },
{ -33717, 10, -4 },
{ 14393, 10, -4 },
{ 6503, 10, -4 },
{ -2763, 10, -4 },
{ 7879, 10, -4 },
{ -10653, 10, -4 },
{ -11, 10, -4 },
{ 2738, 10, -4 },
{ -603, 10, -3 },
{ -603, 10, -3 },
{ 2738, 10, -4 },
{ 3719, 10, -4 },
{ 9764, 10, -4 },
{ -1764, 10, -3 },
{ -24543, 10, -4 },
{ 26283, 10, -4 },
{ 29467, 10, -4 },
{ 37219, 10, -4 },
{ 33122, 10, -4 },
{ 10191, 10, -4 },
{ 9863, 10, -4 },
{ 18625, 10, -4 },
{ 41888, 10, -4 },
{ -36817, 10, -4 },
{ 31474, 10, -4 },
{ 44497, 10, -4 },
{ 7272, 10, -4 },
{ -44917, 10, -4 },
{ -20617, 10, -4 },
{ -36817, 10, -4 },
{ -3616, 10, -4 },
{ 13624, 10, -4 },
{ -16398, 10, -4 },
{ 842, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
15,
15,
17,
18,
21,
22,
23,
24,
26,
27,
30,
30,
31,
32
},
aid2 {
18,
27,
33,
34,
17,
21,
22,
23,
24,
25,
26,
25,
28,
28,
31,
32,
33,
34
}
}
}
}
}
},
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 { 734, 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 6
},
{
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 5
},
{
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 '00000371E07BB0000000000000000000000000005800000000003C58
8000058000000001F000001E00100000000C6CC19E043EC693C81400A803357754008288203522
2008D8213D6CD80E66F6C4F59B973968E6F611D8E9879CC8208E00000040000810000000008000
102000000000000000'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-isopropyl-5-oxo-1
'-(2-pyridylmethyl)spiro[3H-1,4-benzoxazepine-2,3
'-azetidine]-9-yl]pyridine-4-carboxamide"
},
{
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-[5-oxo-4-propan-2-yl-1
'-(2-pyridinylmethyl)-9-spiro[3H-1,4-benzoxazepine-2,3
'-azetidine]yl]-4-pyridinecarboxamide"
},
{
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-[5-oxo-4-propan-2-yl-1'-(pyridin-2-ylmethyl)
spiro[3H-1,4-benzoxazepine-2,3'-azetidine]-9-yl]pyridine-4-carboxa
mide"
},
{
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-[5-oxo-4-propan-2-yl-1
'-(pyridin-2-ylmethyl)spiro[3H-1,4-benzoxazepine-2,3
'-azetidine]-9-yl]pyridine-4-carboxamide"
},
{
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-[5-oxidanylidene-4-propan-2-yl-1
'-(pyridin-2-ylmethyl)spiro[3H-1,4-benzoxazepine-2,3
'-azetidine]-9-yl]pyridine-4-carboxamide"
},
{
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-[4-isopropyl-5-keto-1
'-(2-pyridylmethyl)spiro[3H-1,4-benzoxazepine-2,3
'-azetidine]-9-yl]isonicotinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H27N5O3/c1-18(2)31-17-26(15-30(16-26)14-20-6-3
-4-11-28-20)34-23-21(25(31)33)7-5-8-22(23)29-24(32)19-9-12-27-13-10-19/h3-13,1
8H,14-17H2,1-2H3,(H,29,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NTGQHTODLTZIMV-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 { 18, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "457.21138974"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H27N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "457.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)N1CC2(CN(C2)CC3=CC=CC=N3)OC4=C(C1=O)C=CC=C4NC(=O)C5=C
C=NC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)N1CC2(CN(C2)CC3=CC=CC=N3)OC4=C(C1=O)C=CC=C4NC(=O)C5=C
C=NC=C5"
},
{
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 { 877, 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 "457.21138974"
}
},
count {
heavy-atom 34,
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
}
}
}