PC-Compounds ::= {
{
id {
id cid 44201905
},
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
},
element {
f,
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,
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,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
19,
19,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
34,
35,
35
},
aid2 {
33,
14,
18,
17,
18,
23,
35,
66,
16,
17,
51,
23,
30,
56,
11,
13,
18,
36,
12,
15,
17,
37,
19,
38,
39,
20,
40,
41,
21,
42,
43,
16,
22,
44,
23,
45,
46,
47,
48,
20,
49,
50,
24,
25,
26,
27,
28,
52,
29,
53,
31,
54,
32,
55,
33,
59,
33,
60,
35,
57,
58,
34,
61,
34,
62,
63,
64,
65
},
order {
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 13,
bottom 18,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 12,
top 17,
bottom 15,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 16,
bottom 22,
below 44,
parity clockwise,
type tetrahedral
},
planar {
left 19,
ltop 11,
lbottom 49,
right 20,
rtop 12,
rbottom 50,
parity same,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 38181, 10, -4 },
{ 70429, 10, -4 },
{ 33698, 10, -4 },
{ 91947, 10, -4 },
{ 126853, 10, -4 },
{ 58181, 10, -4 },
{ 101022, 10, -4 },
{ 50429, 10, -4 },
{ 74912, 10, -4 },
{ 59089, 10, -4 },
{ 7641, 10, -3 },
{ 51734, 10, -4 },
{ 43181, 10, -4 },
{ 83708, 10, -4 },
{ 53181, 10, -4 },
{ 67841, 10, -4 },
{ 4077, 10, -3 },
{ 67749, 10, -4 },
{ 7641, 10, -3 },
{ 43801, 10, -4 },
{ 38181, 10, -4 },
{ 92226, 10, -4 },
{ 34562, 10, -4 },
{ 45106, 10, -4 },
{ 28181, 10, -4 },
{ 43181, 10, -4 },
{ 26628, 10, -4 },
{ 37172, 10, -4 },
{ 109539, 10, -4 },
{ 23181, 10, -4 },
{ 38181, 10, -4 },
{ 27934, 10, -4 },
{ 28181, 10, -4 },
{ 118335, 10, -4 },
{ 5599, 10, -3 },
{ 80457, 10, -4 },
{ 55104, 10, -4 },
{ 63074, 10, -4 },
{ 81449, 10, -4 },
{ 70226, 10, -4 },
{ 57647, 10, -4 },
{ 54597, 10, -4 },
{ 36981, 10, -4 },
{ 79856, 10, -4 },
{ 87824, 10, -4 },
{ 59008, 10, -4 },
{ 52105, 10, -4 },
{ 67749, 10, -4 },
{ 81779, 10, -4 },
{ 54407, 10, -4 },
{ 33752, 10, -4 },
{ 50834, 10, -4 },
{ 25081, 10, -4 },
{ 49381, 10, -4 },
{ 101194, 10, -4 },
{ 113391, 10, -4 },
{ 105423, 10, -4 },
{ 209, 10, -2 },
{ 37982, 10, -4 },
{ 16981, 10, -4 },
{ 41281, 10, -4 },
{ 25081, 10, -4 },
{ 114484, 10, -4 },
{ 122451, 10, -4 },
{ 132307, 10, -4 }
},
y {
{ 40577, 10, -4 },
{ -5936, 10, -4 },
{ -35504, 10, -4 },
{ 10795, 10, -4 },
{ -8295, 10, -4 },
{ -17327, 10, -4 },
{ -23256, 10, -4 },
{ -23048, 10, -4 },
{ 6312, 10, -4 },
{ -18773, 10, -4 },
{ 1312, 10, -4 },
{ -8688, 10, -4 },
{ 16226, 10, -4 },
{ -14596, 10, -4 },
{ -2353, 10, -3 },
{ -14596, 10, -4 },
{ -25844, 10, -4 },
{ 3724, 10, -4 },
{ 6312, 10, -4 },
{ 1312, 10, -4 },
{ 22314, 10, -4 },
{ -23256, 10, -4 },
{ -18291, 10, -4 },
{ 18487, 10, -4 },
{ 32228, 10, -4 },
{ -23256, 10, -4 },
{ -31916, 10, -4 },
{ 24575, 10, -4 },
{ 38316, 10, -4 },
{ -17809, 10, -4 },
{ -31916, 10, -4 },
{ -40577, 10, -4 },
{ 34489, 10, -4 },
{ -40577, 10, -4 },
{ -22566, 10, -4 },
{ 9054, 10, -4 },
{ -16, 10, -1 },
{ -3438, 10, -4 },
{ -3438, 10, -4 },
{ -123, 10, -2 },
{ -8232, 10, -4 },
{ 14362, 10, -4 },
{ 21726, 10, -4 },
{ -14596, 10, -4 },
{ -28389, 10, -4 },
{ -28167, 10, -4 },
{ -12475, 10, -4 },
{ -849, 10, -3 },
{ 12512, 10, -4 },
{ 4412, 10, -4 },
{ -28175, 10, -4 },
{ 1234, 10, -3 },
{ 34601, 10, -4 },
{ -17887, 10, -4 },
{ -31916, 10, -4 },
{ -29246, 10, -4 },
{ -1295, 10, -3 },
{ -13172, 10, -4 },
{ 22202, 10, -4 },
{ 44463, 10, -4 },
{ -31916, 10, -4 },
{ -45946, 10, -4 },
{ -45946, 10, -4 },
{ -27424, 10, -4 },
{ -27203, 10, -4 },
{ -20276, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
14,
21,
21,
22,
22,
24,
25,
26,
27,
28,
29,
31,
32
},
aid2 {
13,
15,
22,
24,
25,
26,
27,
28,
29,
31,
32,
33,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 716, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B39000000000000000000000000000000000000003060
00000000000000014000001F00100800000D14E1980E300882C00600880221D218000200002000
000888810808880A363280B11987300024D60198A8079DC8E08E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2R,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-2
-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2R,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-2
-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2R,6R,8Z,11S)-11-[(4-fluor
ophenyl)methyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-
(2-hydroxyethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2R,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-2
-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2R,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-bis(oxi
danylidene)-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)ethana
mide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2R,6R,8Z,11S)-11-(4-fluorobenzyl)-5,12-diketo-2-phenyl
-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C27H31FN2O5/c28-23-12-10-19(11-13-23)16-22-9-5-4-
8-21(17-25(32)29-14-15-31)26(33)30-18-24(35-27(22)34)20-6-2-1-3-7-20/h1-7,10-1
3,21-22,24,31H,8-9,14-18H2,(H,29,32)(H,30,33)/b5-4-/t21-,22+,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NZJHTYXCVOCKIO-PXKYFOGASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 27, 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 "482.22170026"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H31FN2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C=CCC(C(=O)NCC(OC(=O)C1CC2=CC=C(C=C2)F)C3=CC=CC=C3)CC(=O
)NCCO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1/C=C\C[C@@H](C(=O)NC[C@H](OC(=O)[C@@H]1CC2=CC=C(C=C2)F)C
3=CC=CC=C3)CC(=O)NCCO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 105, 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 "482.22170026"
}
},
count {
heavy-atom 35,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}