PC-Compounds ::= {
{
id {
id cid 60159071
},
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
},
element {
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
11,
14,
15,
21,
17,
20,
31,
10,
17,
18,
20,
24,
51,
25,
31,
59,
31,
35,
65,
11,
12,
37,
15,
38,
13,
39,
40,
14,
41,
42,
16,
43,
44,
45,
20,
46,
47,
19,
48,
49,
50,
21,
22,
23,
25,
52,
26,
53,
27,
28,
54,
26,
55,
29,
30,
56,
57,
58,
32,
60,
33,
61,
34,
62,
34,
63,
64,
36,
66,
67,
68,
69,
70
},
order {
single,
single,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 12,
bottom 11,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 15,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 16,
bottom 13,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 7,
top 27,
bottom 28,
below 54,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 89663, 10, -4 },
{ 115673, 10, -4 },
{ 1195, 10, -2 },
{ 63243, 10, -4 },
{ 158103, 10, -4 },
{ 105673, 10, -4 },
{ 54641, 10, -4 },
{ 149385, 10, -4 },
{ 166706, 10, -4 },
{ 98602, 10, -4 },
{ 98602, 10, -4 },
{ 89663, 10, -4 },
{ 80602, 10, -4 },
{ 80602, 10, -4 },
{ 105673, 10, -4 },
{ 71961, 10, -4 },
{ 115673, 10, -4 },
{ 101846, 10, -4 },
{ 122744, 10, -4 },
{ 63282, 10, -4 },
{ 122744, 10, -4 },
{ 131684, 10, -4 },
{ 131684, 10, -4 },
{ 45961, 10, -4 },
{ 140744, 10, -4 },
{ 140744, 10, -4 },
{ 3732, 10, -3 },
{ 45923, 10, -4 },
{ 37359, 10, -4 },
{ 28641, 10, -4 },
{ 158065, 10, -4 },
{ 28718, 10, -4 },
{ 2, 10, 0 },
{ 20038, 10, -4 },
{ 175385, 10, -4 },
{ 184026, 10, -4 },
{ 97558, 10, -4 },
{ 97558, 10, -4 },
{ 93709, 10, -4 },
{ 85726, 10, -4 },
{ 78512, 10, -4 },
{ 74494, 10, -4 },
{ 80638, 10, -4 },
{ 100304, 10, -4 },
{ 107278, 10, -4 },
{ 67994, 10, -4 },
{ 75965, 10, -4 },
{ 107574, 10, -4 },
{ 99474, 10, -4 },
{ 96118, 10, -4 },
{ 54665, 10, -4 },
{ 131612, 10, -4 },
{ 131612, 10, -4 },
{ 51319, 10, -4 },
{ 146102, 10, -4 },
{ 52123, 10, -4 },
{ 45899, 10, -4 },
{ 39723, 10, -4 },
{ 149361, 10, -4 },
{ 4274, 10, -3 },
{ 28617, 10, -4 },
{ 28742, 10, -4 },
{ 14619, 10, -4 },
{ 14681, 10, -4 },
{ 166682, 10, -4 },
{ 171418, 10, -4 },
{ 179389, 10, -4 },
{ 187147, 10, -4 },
{ 189383, 10, -4 },
{ 180905, 10, -4 }
},
y {
{ -8297, 10, -4 },
{ -10022, 10, -4 },
{ 23359, 10, -4 },
{ 6774, 10, -4 },
{ -2676, 10, -4 },
{ 1412, 10, -3 },
{ -8259, 10, -4 },
{ 12291, 10, -4 },
{ 12357, 10, -4 },
{ 7049, 10, -4 },
{ -2951, 10, -4 },
{ 12396, 10, -4 },
{ 7257, 10, -4 },
{ -3159, 10, -4 },
{ -10022, 10, -4 },
{ -8192, 10, -4 },
{ 1412, 10, -3 },
{ 23359, 10, -4 },
{ 7049, 10, -4 },
{ -3226, 10, -4 },
{ -2951, 10, -4 },
{ 12396, 10, -4 },
{ -8297, 10, -4 },
{ -3292, 10, -4 },
{ 7257, 10, -4 },
{ -3159, 10, -4 },
{ -8326, 10, -4 },
{ 6707, 10, -4 },
{ -18326, 10, -4 },
{ -3359, 10, -4 },
{ 7324, 10, -4 },
{ -23359, 10, -4 },
{ -8393, 10, -4 },
{ -18392, 10, -4 },
{ 7391, 10, -4 },
{ 12424, 10, -4 },
{ 15485, 10, -4 },
{ -11386, 10, -4 },
{ 17094, 10, -4 },
{ 17186, 10, -4 },
{ 13094, 10, -4 },
{ 6196, 10, -4 },
{ -9359, 10, -4 },
{ -13122, 10, -4 },
{ -16011, 10, -4 },
{ -12957, 10, -4 },
{ -12926, 10, -4 },
{ 25732, 10, -4 },
{ 29087, 10, -4 },
{ 20986, 10, -4 },
{ -14459, 10, -4 },
{ 18595, 10, -4 },
{ -14497, 10, -4 },
{ -172, 10, -4 },
{ -628, 10, -3 },
{ 6731, 10, -4 },
{ 12907, 10, -4 },
{ 6684, 10, -4 },
{ 18491, 10, -4 },
{ -21405, 10, -4 },
{ 2841, 10, -4 },
{ -29559, 10, -4 },
{ -5313, 10, -4 },
{ -21513, 10, -4 },
{ 18557, 10, -4 },
{ 2626, 10, -4 },
{ 2657, 10, -4 },
{ 7067, 10, -4 },
{ 15545, 10, -4 },
{ 17782, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
14,
19,
19,
21,
22,
23,
24,
25,
27,
27,
29,
30,
32,
33
},
aid2 {
37,
38,
16,
21,
22,
23,
25,
26,
7,
26,
29,
30,
32,
33,
34,
34
}
}
}
}
}
},
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 { 773, 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 3
},
{
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 '00000371F07BB8000000000000000000000000000000000000003460
80000000160000014000001E00100000000C3CE1980633C683C004008802255250008208002522
000888810E6CC88F2636C4B59B873968EEF613DAE9A7BCC8A08E00400040000800000080008000
100000000000000000'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-[(2R,4aS,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,
3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylet
hyl]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,4aS,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,
3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylet
hyl]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-[(2R,4aS,12aS)-8-(eth
ylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano
[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylethyl]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-[(2R,4aS,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,
3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenylet
hyl]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,4aS,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxidan
ylidene-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-
1-phenylethyl]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-[(2R,4aS,12aS)-8-(ethylcarbamoylamino)-6-keto-5-methyl-2
,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1R)-1-phenyle
thyl]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/C27H34N4O5/c1-4-28-27(34)30-19-10-13-23-21(14-19)
26(33)31(3)22-12-11-20(36-24(22)16-35-23)15-25(32)29-17(2)18-8-6-5-7-9-18/h5-1
0,13-14,17,20,22,24H,4,11-12,15-16H2,1-3H3,(H,29,32)(H2,28,30,34)/t17-,20-,22+
,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YBRLGVDHYMUGPQ-SESZIYJCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "494.25292020"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H34N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "494.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)NC1=CC2=C(C=C1)OCC3C(CCC(O3)CC(=O)NC(C)C4=CC=CC=C4
)N(C2=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)N[
C@H](C)C4=CC=CC=C4)N(C2=O)C"
},
{
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 { 109, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "494.25292020"
}
},
count {
heavy-atom 36,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}