PC-Compounds ::= {
{
id {
id cid 44480550
},
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,
66,
67,
68,
69
},
element {
o,
o,
o,
o,
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,
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,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
11,
11,
11,
12,
12,
13,
13,
15,
15,
16,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
11,
20,
10,
14,
20,
10,
12,
46,
14,
19,
53,
8,
9,
10,
38,
13,
39,
40,
14,
41,
42,
12,
15,
43,
44,
45,
17,
47,
21,
22,
17,
18,
48,
49,
50,
20,
51,
52,
23,
54,
55,
24,
56,
25,
57,
26,
27,
28,
58,
28,
59,
30,
60,
31,
61,
62,
30,
31,
32,
63,
64,
33,
34,
35,
65,
36,
66,
37,
67,
37,
68,
69
},
order {
single,
single,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 10,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 15,
bottom 12,
below 43,
parity counterclockwise,
type tetrahedral
},
planar {
left 13,
ltop 8,
lbottom 47,
right 17,
rtop 50,
rbottom 16,
parity opposite,
type planar
}
},
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,
66,
67,
68,
69
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 53301, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 2, 10, 0 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 141244, 10, -4 },
{ 141244, 10, -4 },
{ 149904, 10, -4 },
{ 149904, 10, -4 },
{ 158564, 10, -4 },
{ 158564, 10, -4 },
{ 77331, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 45981, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 68671, 10, -4 },
{ 63301, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 51541, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 97942, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 109893, 10, -4 },
{ 14631, 10, -4 },
{ 137953, 10, -4 },
{ 123923, 10, -4 },
{ 135874, 10, -4 },
{ 149904, 10, -4 },
{ 149904, 10, -4 },
{ 163933, 10, -4 },
{ 163933, 10, -4 }
},
y {
{ -19, 10, -2 },
{ -19, 10, -2 },
{ -169, 10, -2 },
{ -19, 10, -2 },
{ 81, 10, -2 },
{ -19, 10, -2 },
{ -69, 10, -2 },
{ -169, 10, -2 },
{ -19, 10, -2 },
{ -19, 10, -2 },
{ 81, 10, -2 },
{ 131, 10, -2 },
{ -219, 10, -2 },
{ -69, 10, -2 },
{ 131, 10, -2 },
{ -219, 10, -2 },
{ -169, 10, -2 },
{ -169, 10, -2 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ 231, 10, -2 },
{ -19, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ 231, 10, -2 },
{ 81, 10, -2 },
{ -19, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 231, 10, -2 },
{ 81, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 231, 10, -2 },
{ -1, 10, 0 },
{ -22726, 10, -4 },
{ -15823, 10, -4 },
{ 2849, 10, -4 },
{ 2849, 10, -4 },
{ 143, 10, -2 },
{ 1785, 10, -3 },
{ 1785, 10, -3 },
{ 112, 10, -2 },
{ -281, 10, -2 },
{ -2665, 10, -3 },
{ -2665, 10, -3 },
{ -11531, 10, -4 },
{ -15823, 10, -4 },
{ -22726, 10, -4 },
{ 43, 10, -2 },
{ -1165, 10, -3 },
{ -1165, 10, -3 },
{ 19, 10, -2 },
{ 262, 10, -2 },
{ 1, 10, 0 },
{ 343, 10, -2 },
{ -131, 10, -2 },
{ 112, 10, -2 },
{ 262, 10, -2 },
{ -5, 10, -1 },
{ 193, 10, -2 },
{ 262, 10, -2 },
{ 19, 10, -2 },
{ 343, 10, -2 },
{ 1, 10, 0 },
{ 262, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
11,
15,
15,
21,
22,
23,
23,
24,
25,
26,
27,
29,
29,
32,
32,
33,
34,
35,
36
},
aid2 {
9,
15,
21,
22,
24,
25,
26,
27,
28,
28,
30,
31,
30,
31,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 761, 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 '00000371F07B38000000000000000000000000000000000000003060
C0000000000000015000001E00100000000D14E19806300882C00400880221D218008200002000
00088881080C880A263280B11987300864D60198A8079DC0E00EC0000000000000008000000000
000000000000000000'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 "2-[(2S,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-
en-6-yl]-N-[(4-phenylphenyl)methyl]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 "2-[(2S,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-
en-6-yl]-N-[(4-phenylphenyl)methyl]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 "2-[(2S,6S,8E)-5,12-dioxo-2-phenyl-1-o
xa-4-azacyclododec-8-en-6-yl]-N-[(4-phenylphenyl)methyl]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 "2-[(2S,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-
en-6-yl]-N-[(4-phenylphenyl)methyl]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 "2-[(2S,6S,8E)-5,12-bis(oxidanylidene)-2-phenyl-1-oxa-4-aza
cyclododec-8-en-6-yl]-N-[(4-phenylphenyl)methyl]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 "2-[(2S,6S,8E)-5,12-diketo-2-phenyl-1-oxa-4-azacyclododec-8
-en-6-yl]-N-(4-phenylbenzyl)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/C31H32N2O4/c34-29(32-21-23-16-18-25(19-17-23)24-1
0-4-1-5-11-24)20-27-14-8-3-9-15-30(35)37-28(22-33-31(27)36)26-12-6-2-7-13-26/h
1-8,10-13,16-19,27-28H,9,14-15,20-22H2,(H,32,34)(H,33,36)/b8-3+/t27-,28+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZBYMOKJLCBQHPG-JKOVRTOBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "496.23620751"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H32N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "496.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(=O)OC(CNC(=O)C(CC=C1)CC(=O)NCC2=CC=C(C=C2)C3=CC=CC=C3
)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C\1CC(=O)O[C@H](CNC(=O)[C@@H](C/C=C1)CC(=O)NCC2=CC=C(C=C2)
C3=CC=CC=C3)C4=CC=CC=C4"
},
{
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 { 845, 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 "496.23620751"
}
},
count {
heavy-atom 37,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}