PC-Compounds ::= {
{
id {
id cid 6609643
},
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,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
element {
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
20,
20,
21,
21,
22,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43
},
aid2 {
16,
17,
17,
19,
23,
32,
84,
18,
19,
63,
23,
25,
26,
9,
12,
17,
44,
11,
45,
46,
13,
15,
19,
47,
14,
48,
49,
21,
50,
51,
20,
52,
53,
22,
54,
55,
23,
56,
57,
18,
24,
58,
59,
60,
22,
61,
27,
28,
62,
29,
30,
31,
64,
65,
32,
66,
67,
33,
68,
34,
69,
36,
70,
37,
71,
39,
40,
72,
73,
35,
74,
35,
75,
76,
38,
77,
38,
78,
79,
41,
80,
42,
81,
43,
82,
43,
83,
85
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 17,
bottom 12,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 13,
top 19,
bottom 15,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 18,
bottom 24,
below 58,
parity clockwise,
type tetrahedral
},
planar {
left 20,
ltop 13,
lbottom 61,
right 22,
rtop 14,
rbottom 62,
parity any,
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,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
conformers {
{
x {
{ 65, 10, -1 },
{ 5, 10, 0 },
{ 7, 10, 0 },
{ 95, 10, -1 },
{ 115, 10, -1 },
{ 85, 10, -1 },
{ 11, 10, 0 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ 85, 10, -1 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ 8, 10, 0 },
{ 55, 10, -1 },
{ 95, 10, -1 },
{ 7, 10, 0 },
{ 55, 10, -1 },
{ 8, 10, 0 },
{ 8, 10, 0 },
{ 7, 10, 0 },
{ 35, 10, -1 },
{ 65, 10, -1 },
{ 1, 10, 1 },
{ 65, 10, -1 },
{ 115, 10, -1 },
{ 115, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 7, 10, 0 },
{ 55, 10, -1 },
{ 125, 10, -1 },
{ 11, 10, 0 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 65, 10, -1 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ 13, 10, 0 },
{ 13, 10, 0 },
{ 14, 10, 0 },
{ 14, 10, 0 },
{ 145, 10, -1 },
{ 469, 10, -2 },
{ 5975, 10, -3 },
{ 5975, 10, -3 },
{ 881, 10, -2 },
{ 4525, 10, -3 },
{ 4525, 10, -3 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ 85826, 10, -4 },
{ 78923, 10, -4 },
{ 56077, 10, -4 },
{ 49174, 10, -4 },
{ 93923, 10, -4 },
{ 100826, 10, -4 },
{ 638, 10, -2 },
{ 78923, 10, -4 },
{ 85826, 10, -4 },
{ 669, 10, -2 },
{ 681, 10, -2 },
{ 912, 10, -2 },
{ 116077, 10, -4 },
{ 109174, 10, -4 },
{ 119749, 10, -4 },
{ 119749, 10, -4 },
{ 219, 10, -2 },
{ 462, 10, -2 },
{ 762, 10, -2 },
{ 519, 10, -2 },
{ 105251, 10, -4 },
{ 105251, 10, -4 },
{ 138, 10, -2 },
{ 381, 10, -2 },
{ 219, 10, -2 },
{ 681, 10, -2 },
{ 438, 10, -2 },
{ 519, 10, -2 },
{ 1269, 10, -2 },
{ 1269, 10, -2 },
{ 1431, 10, -2 },
{ 1431, 10, -2 },
{ 1212, 10, -2 },
{ 1512, 10, -2 }
},
y {
{ -433, 10, -3 },
{ -1299, 10, -3 },
{ 433, 10, -3 },
{ 30311, 10, -4 },
{ -433, 10, -3 },
{ -433, 10, -3 },
{ 21651, 10, -4 },
{ 433, 10, -3 },
{ 1299, 10, -3 },
{ 1299, 10, -3 },
{ 21651, 10, -4 },
{ 433, 10, -3 },
{ 21651, 10, -4 },
{ 30311, 10, -4 },
{ 1299, 10, -3 },
{ -1299, 10, -3 },
{ -433, 10, -3 },
{ -1299, 10, -3 },
{ 433, 10, -3 },
{ 21651, 10, -4 },
{ 1299, 10, -3 },
{ 30311, 10, -4 },
{ 21651, 10, -4 },
{ -21651, 10, -4 },
{ 30311, 10, -4 },
{ 1299, 10, -3 },
{ 1299, 10, -3 },
{ 21651, 10, -4 },
{ -30311, 10, -4 },
{ -21651, 10, -4 },
{ 30311, 10, -4 },
{ 433, 10, -3 },
{ 21651, 10, -4 },
{ 30311, 10, -4 },
{ 30311, 10, -4 },
{ -38971, 10, -4 },
{ -30311, 10, -4 },
{ -38971, 10, -4 },
{ 38971, 10, -4 },
{ 21651, 10, -4 },
{ 38971, 10, -4 },
{ 21651, 10, -4 },
{ 30311, 10, -4 },
{ 9699, 10, -4 },
{ 9005, 10, -4 },
{ 16976, 10, -4 },
{ 7621, 10, -4 },
{ 25636, 10, -4 },
{ 17665, 10, -4 },
{ 221, 10, -3 },
{ -1776, 10, -4 },
{ 23771, 10, -4 },
{ 27756, 10, -4 },
{ 36417, 10, -4 },
{ 32431, 10, -4 },
{ 6885, 10, -4 },
{ 1087, 10, -3 },
{ -1299, 10, -3 },
{ -19096, 10, -4 },
{ -15111, 10, -4 },
{ 16281, 10, -4 },
{ 3568, 10, -3 },
{ -433, 10, -3 },
{ 36417, 10, -4 },
{ 32431, 10, -4 },
{ 9005, 10, -4 },
{ 16976, 10, -4 },
{ 7621, 10, -4 },
{ 21651, 10, -4 },
{ -30311, 10, -4 },
{ -16281, 10, -4 },
{ 8315, 10, -4 },
{ 345, 10, -4 },
{ 21651, 10, -4 },
{ 3568, 10, -3 },
{ 3568, 10, -3 },
{ -4434, 10, -3 },
{ -30311, 10, -4 },
{ -4434, 10, -3 },
{ 4434, 10, -3 },
{ 16281, 10, -4 },
{ 4434, 10, -3 },
{ 16281, 10, -4 },
{ -433, 10, -3 },
{ 30311, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
10,
16,
20,
21,
21,
24,
24,
27,
28,
29,
30,
31,
31,
33,
34,
36,
37,
39,
40,
41,
42
},
aid2 {
12,
15,
24,
22,
27,
28,
29,
30,
33,
34,
36,
37,
39,
40,
35,
35,
38,
38,
41,
42,
43,
43
}
}
}
}
}
},
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 { 873, 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 5
},
{
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 9
},
{
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 '00000371F07F38000000000000000000000000000000000000003060
C0000000000000015000001E00100800000D14E19806300883C00600880221D218008200002000
00088881080C880A363280B11987300864D60198A8079DC8E08E00000000000000000000000000
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 "N-benzyl-2-[(2R,6R,13R)-13-benzyl-5,14-dioxo-2-phenyl-1-ox
a-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)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-[(2R,6R,13R)-5,14-dioxo-2-phenyl-13-(phenylmethyl)-1-oxa
-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)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-benzyl-2-[(2R,6R,13R)-13-ben
zyl-5,14-dioxo-2-phenyl-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydrox
yethyl)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-benzyl-2-[(2R,6R,13R)-13-benzyl-5,14-dioxo-2-phenyl-1-ox
a-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)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-[(2R,6R,13R)-5,14-bis(oxidanylidene)-2-phenyl-13-(phenyl
methyl)-1-oxa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl
)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-benzyl-2-[(2R,6R,13R)-13-benzyl-5,14-diketo-2-phenyl-1-o
xa-4-azacyclotetradec-8-en-6-yl]-N-(2-hydroxyethyl)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/C36H42N2O5/c39-23-22-38(27-29-16-8-4-9-17-29)34(4
0)25-31-20-10-1-2-11-21-32(24-28-14-6-3-7-15-28)36(42)43-33(26-37-35(31)41)30-
18-12-5-13-19-30/h1,3-10,12-19,31-33,39H,2,11,20-27H2,(H,37,41)/t31-,32-,33+/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QSNJJOLEPZBDEJ-SLGZMBILSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 51, 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 "582.30937244"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H42N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "582.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC=CCC(C(=O)NCC(OC(=O)C(C1)CC2=CC=CC=C2)C3=CC=CC=C3)CC(=
O)N(CCO)CC4=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 "C1CC=CC[C@@H](C(=O)NC[C@H](OC(=O)[C@H](C1)CC2=CC=CC=C2)C3=
CC=CC=C3)CC(=O)N(CCO)CC4=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 { 959, 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 "582.30937244"
}
},
count {
heavy-atom 43,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}