PC-Compounds ::= {
{
id {
id cid 54654640
},
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
},
element {
f,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
22,
23,
23,
24,
24,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
41,
41,
42,
42,
43,
44,
44,
45,
45,
46
},
aid2 {
39,
12,
15,
16,
22,
18,
21,
31,
11,
18,
19,
21,
27,
63,
25,
31,
67,
31,
36,
72,
12,
13,
47,
16,
48,
14,
49,
50,
15,
51,
52,
17,
53,
54,
55,
21,
56,
57,
20,
58,
59,
60,
22,
23,
24,
25,
61,
26,
62,
26,
64,
28,
65,
66,
29,
30,
32,
68,
33,
69,
34,
70,
34,
71,
35,
37,
38,
39,
40,
41,
73,
42,
74,
44,
45,
75,
43,
76,
43,
77,
78,
46,
79,
46,
80,
81
},
order {
single,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 7,
top 12,
bottom 13,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 16,
bottom 11,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 17,
bottom 14,
below 53,
parity counterclockwise,
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,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 192705, 10, -4 },
{ 115585, 10, -4 },
{ 141596, 10, -4 },
{ 145423, 10, -4 },
{ 89166, 10, -4 },
{ 184026, 10, -4 },
{ 131596, 10, -4 },
{ 80564, 10, -4 },
{ 175308, 10, -4 },
{ 192628, 10, -4 },
{ 124525, 10, -4 },
{ 124525, 10, -4 },
{ 115585, 10, -4 },
{ 106525, 10, -4 },
{ 106525, 10, -4 },
{ 131596, 10, -4 },
{ 97884, 10, -4 },
{ 141596, 10, -4 },
{ 127769, 10, -4 },
{ 148667, 10, -4 },
{ 89204, 10, -4 },
{ 148667, 10, -4 },
{ 157606, 10, -4 },
{ 157606, 10, -4 },
{ 166667, 10, -4 },
{ 166667, 10, -4 },
{ 71884, 10, -4 },
{ 63243, 10, -4 },
{ 54564, 10, -4 },
{ 63282, 10, -4 },
{ 183988, 10, -4 },
{ 45923, 10, -4 },
{ 54641, 10, -4 },
{ 45961, 10, -4 },
{ 3732, 10, -3 },
{ 201308, 10, -4 },
{ 37359, 10, -4 },
{ 28641, 10, -4 },
{ 201346, 10, -4 },
{ 209949, 10, -4 },
{ 28718, 10, -4 },
{ 2, 10, 0 },
{ 20038, 10, -4 },
{ 210026, 10, -4 },
{ 218628, 10, -4 },
{ 218667, 10, -4 },
{ 12348, 10, -3 },
{ 12348, 10, -3 },
{ 119631, 10, -4 },
{ 111649, 10, -4 },
{ 104434, 10, -4 },
{ 100416, 10, -4 },
{ 106561, 10, -4 },
{ 126227, 10, -4 },
{ 133201, 10, -4 },
{ 93917, 10, -4 },
{ 101887, 10, -4 },
{ 133497, 10, -4 },
{ 125396, 10, -4 },
{ 122041, 10, -4 },
{ 157535, 10, -4 },
{ 157535, 10, -4 },
{ 80587, 10, -4 },
{ 172024, 10, -4 },
{ 75851, 10, -4 },
{ 6788, 10, -3 },
{ 175284, 10, -4 },
{ 5454, 10, -3 },
{ 68663, 10, -4 },
{ 40542, 10, -4 },
{ 54665, 10, -4 },
{ 192605, 10, -4 },
{ 4274, 10, -3 },
{ 28617, 10, -4 },
{ 209925, 10, -4 },
{ 28742, 10, -4 },
{ 14619, 10, -4 },
{ 14681, 10, -4 },
{ 21005, 10, -3 },
{ 223986, 10, -4 },
{ 224048, 10, -4 }
},
y {
{ -92, 10, -4 },
{ -747, 10, -4 },
{ -2472, 10, -4 },
{ 30909, 10, -4 },
{ 14324, 10, -4 },
{ 4874, 10, -4 },
{ 2167, 10, -3 },
{ -709, 10, -4 },
{ 19841, 10, -4 },
{ 19908, 10, -4 },
{ 14599, 10, -4 },
{ 4599, 10, -4 },
{ 19946, 10, -4 },
{ 14807, 10, -4 },
{ 4391, 10, -4 },
{ -2472, 10, -4 },
{ -642, 10, -4 },
{ 2167, 10, -3 },
{ 30909, 10, -4 },
{ 14599, 10, -4 },
{ 4324, 10, -4 },
{ 4599, 10, -4 },
{ 19946, 10, -4 },
{ -747, 10, -4 },
{ 14807, 10, -4 },
{ 4391, 10, -4 },
{ 4258, 10, -4 },
{ -776, 10, -4 },
{ 4191, 10, -4 },
{ -10776, 10, -4 },
{ 14874, 10, -4 },
{ -843, 10, -4 },
{ -15809, 10, -4 },
{ -10842, 10, -4 },
{ -15876, 10, -4 },
{ 14941, 10, -4 },
{ -25876, 10, -4 },
{ -10909, 10, -4 },
{ 4941, 10, -4 },
{ 19974, 10, -4 },
{ -30909, 10, -4 },
{ -15943, 10, -4 },
{ -25942, 10, -4 },
{ -26, 10, -4 },
{ 15008, 10, -4 },
{ 5008, 10, -4 },
{ 23035, 10, -4 },
{ -3836, 10, -4 },
{ 24644, 10, -4 },
{ 24736, 10, -4 },
{ 20644, 10, -4 },
{ 13746, 10, -4 },
{ -1809, 10, -4 },
{ -5572, 10, -4 },
{ -8461, 10, -4 },
{ -5407, 10, -4 },
{ -5376, 10, -4 },
{ 33282, 10, -4 },
{ 36637, 10, -4 },
{ 28536, 10, -4 },
{ 26145, 10, -4 },
{ -6947, 10, -4 },
{ -6909, 10, -4 },
{ 127, 10, -3 },
{ 9022, 10, -4 },
{ 8992, 10, -4 },
{ 26041, 10, -4 },
{ 10391, 10, -4 },
{ -13855, 10, -4 },
{ 2237, 10, -4 },
{ -22009, 10, -4 },
{ 26107, 10, -4 },
{ -28955, 10, -4 },
{ -4709, 10, -4 },
{ 26174, 10, -4 },
{ -37109, 10, -4 },
{ -12863, 10, -4 },
{ -29063, 10, -4 },
{ -6226, 10, -4 },
{ 18128, 10, -4 },
{ 1928, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
15,
20,
20,
22,
23,
24,
25,
28,
28,
29,
30,
32,
33,
35,
35,
36,
36,
37,
38,
39,
40,
41,
42,
44,
45
},
aid2 {
47,
48,
17,
22,
23,
24,
25,
26,
26,
29,
30,
32,
33,
34,
34,
37,
38,
39,
40,
41,
42,
44,
45,
43,
43,
46,
46
}
}
}
}
}
},
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 { 103, 10, 1 }
},
{
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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 7
},
{
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 '00000371F07FB9000000000000000000000000000000000000003460
C1820000160000015400001F00100000000C3CE1980E33C683C004008802255250008208002522
000888810E6CC88F2636C4B59B873968EEF613DAE9A7BCC8E08EC0400040000800008080008000
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,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-meth
yl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-p
henylphenyl)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-[(2R,4aR,12aR)-8-[[(2-fluoroanilino)-oxomethyl]amino]-5-
methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-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-[(2R,4aR,12aR)-8-[(2-
fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexa
hydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]ace
tamide"
},
{
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,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-meth
yl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-p
henylphenyl)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-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-meth
yl-6-oxidanylidene-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-y
l]-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-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-6-keto
-5-methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-p
henylbenzyl)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/C36H35FN4O5/c1-41-31-17-16-27(20-34(42)38-21-23-1
1-13-25(14-12-23)24-7-3-2-4-8-24)46-33(31)22-45-32-18-15-26(19-28(32)35(41)43)
39-36(44)40-30-10-6-5-9-29(30)37/h2-15,18-19,27,31,33H,16-17,20-22H2,1H3,(H,38
,42)(H2,39,40,44)/t27-,31-,33+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CNKJVVMJWSTYMR-FLIPHLSNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "622.25914839"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H35FN4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "622.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2CCC(OC2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O
)NCC5=CC=C(C=C5)C6=CC=CC=C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=C
C=CC=C4F)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6"
},
{
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 "622.25914839"
}
},
count {
heavy-atom 46,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}