PC-Compounds ::= {
{
id {
id cid 44201888
},
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
},
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,
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
}
},
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,
17,
17,
18,
18,
19,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
39,
40,
40,
41,
41,
42
},
aid2 {
38,
15,
21,
16,
20,
21,
31,
78,
16,
17,
58,
20,
24,
25,
11,
12,
16,
43,
13,
14,
21,
44,
18,
45,
46,
20,
47,
48,
19,
49,
50,
22,
51,
52,
17,
23,
53,
54,
55,
19,
56,
57,
27,
28,
29,
30,
26,
59,
60,
31,
61,
62,
36,
37,
32,
63,
33,
64,
34,
65,
35,
66,
67,
68,
38,
69,
38,
70,
39,
71,
39,
72,
40,
73,
41,
74,
75,
42,
76,
42,
77,
79
},
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,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 12,
bottom 16,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 13,
top 14,
bottom 21,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 17,
bottom 23,
below 53,
parity clockwise,
type tetrahedral
},
planar {
left 18,
ltop 11,
lbottom 56,
right 19,
rtop 13,
rbottom 57,
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79
},
conformers {
{
x {
{ 2, 10, 0 },
{ 38181, 10, -4 },
{ 70429, 10, -4 },
{ 91947, 10, -4 },
{ 33698, 10, -4 },
{ 93061, 10, -4 },
{ 58181, 10, -4 },
{ 101022, 10, -4 },
{ 74912, 10, -4 },
{ 50429, 10, -4 },
{ 7641, 10, -3 },
{ 83708, 10, -4 },
{ 59089, 10, -4 },
{ 51734, 10, -4 },
{ 43181, 10, -4 },
{ 67841, 10, -4 },
{ 53181, 10, -4 },
{ 7641, 10, -3 },
{ 67749, 10, -4 },
{ 92226, 10, -4 },
{ 4077, 10, -3 },
{ 43801, 10, -4 },
{ 38181, 10, -4 },
{ 109539, 10, -4 },
{ 1013, 10, -2 },
{ 118335, 10, -4 },
{ 45106, 10, -4 },
{ 34562, 10, -4 },
{ 43181, 10, -4 },
{ 28181, 10, -4 },
{ 92782, 10, -4 },
{ 37172, 10, -4 },
{ 26628, 10, -4 },
{ 38181, 10, -4 },
{ 23181, 10, -4 },
{ 126853, 10, -4 },
{ 118614, 10, -4 },
{ 27934, 10, -4 },
{ 28181, 10, -4 },
{ 135649, 10, -4 },
{ 12741, 10, -3 },
{ 135928, 10, -4 },
{ 80457, 10, -4 },
{ 5599, 10, -3 },
{ 81449, 10, -4 },
{ 70226, 10, -4 },
{ 79856, 10, -4 },
{ 87824, 10, -4 },
{ 55104, 10, -4 },
{ 63074, 10, -4 },
{ 57647, 10, -4 },
{ 54597, 10, -4 },
{ 46281, 10, -4 },
{ 59008, 10, -4 },
{ 52105, 10, -4 },
{ 81779, 10, -4 },
{ 67749, 10, -4 },
{ 54407, 10, -4 },
{ 113391, 10, -4 },
{ 105423, 10, -4 },
{ 103582, 10, -4 },
{ 107373, 10, -4 },
{ 50834, 10, -4 },
{ 33752, 10, -4 },
{ 49381, 10, -4 },
{ 25081, 10, -4 },
{ 905, 10, -2 },
{ 86709, 10, -4 },
{ 37982, 10, -4 },
{ 209, 10, -2 },
{ 41281, 10, -4 },
{ 16981, 10, -4 },
{ 126681, 10, -4 },
{ 113333, 10, -4 },
{ 25081, 10, -4 },
{ 14093, 10, -3 },
{ 127582, 10, -4 },
{ 98514, 10, -4 },
{ 141381, 10, -4 }
},
y {
{ 45903, 10, -4 },
{ -61, 10, -3 },
{ -30178, 10, -4 },
{ -2969, 10, -4 },
{ 16121, 10, -4 },
{ -42953, 10, -4 },
{ -1793, 10, -3 },
{ -17722, 10, -4 },
{ -13447, 10, -4 },
{ 11638, 10, -4 },
{ -3362, 10, -4 },
{ -18204, 10, -4 },
{ 6638, 10, -4 },
{ 21552, 10, -4 },
{ -927, 10, -3 },
{ -20518, 10, -4 },
{ -927, 10, -3 },
{ 6638, 10, -4 },
{ 11638, 10, -4 },
{ -12965, 10, -4 },
{ 905, 10, -3 },
{ 2764, 10, -3 },
{ -1793, 10, -3 },
{ -12483, 10, -4 },
{ -27718, 10, -4 },
{ -1724, 10, -3 },
{ 37554, 10, -4 },
{ 23813, 10, -4 },
{ -2659, 10, -3 },
{ -1793, 10, -3 },
{ -32957, 10, -4 },
{ 43642, 10, -4 },
{ 29901, 10, -4 },
{ -35251, 10, -4 },
{ -2659, 10, -3 },
{ -12001, 10, -4 },
{ -27236, 10, -4 },
{ 39815, 10, -4 },
{ -35251, 10, -4 },
{ -16758, 10, -4 },
{ -31993, 10, -4 },
{ -26754, 10, -4 },
{ -10674, 10, -4 },
{ 1438, 10, -3 },
{ -6974, 10, -4 },
{ -2905, 10, -4 },
{ -23063, 10, -4 },
{ -22841, 10, -4 },
{ 1888, 10, -4 },
{ 1888, 10, -4 },
{ 19688, 10, -4 },
{ 27052, 10, -4 },
{ -14639, 10, -4 },
{ -7149, 10, -4 },
{ -3164, 10, -4 },
{ 9738, 10, -4 },
{ 17838, 10, -4 },
{ -22849, 10, -4 },
{ -7624, 10, -4 },
{ -7846, 10, -4 },
{ -33483, 10, -4 },
{ -26472, 10, -4 },
{ 39927, 10, -4 },
{ 17666, 10, -4 },
{ -2659, 10, -3 },
{ -12561, 10, -4 },
{ -27192, 10, -4 },
{ -34204, 10, -4 },
{ 49789, 10, -4 },
{ 27528, 10, -4 },
{ -4062, 10, -3 },
{ -2659, 10, -3 },
{ -5803, 10, -4 },
{ -30484, 10, -4 },
{ -4062, 10, -3 },
{ -13509, 10, -4 },
{ -38191, 10, -4 },
{ -45903, 10, -4 },
{ -29703, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
15,
22,
22,
23,
23,
26,
26,
27,
28,
29,
30,
32,
33,
34,
35,
36,
37,
40,
41
},
aid2 {
12,
14,
23,
27,
28,
29,
30,
36,
37,
32,
33,
34,
35,
38,
38,
39,
39,
40,
41,
42,
42
}
}
}
}
}
},
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 { 877, 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 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 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 '00000371F07F39000000000000000000000000000000000000003060
C0000000000000015000001F00100800000D14E1980E300883C00600880221D218008200002000
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,6S,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,1
2-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 "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(2R,6S,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-2
-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)ac
etamide"
},
{
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,6S,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 "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-benzyl-2-[(2R,6S,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,1
2-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[(2R,6S,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-bis(oxi
danylidene)-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(ph
enylmethyl)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,6S,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 "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H37FN2O5/c35-30-17-15-25(16-18-30)21-29-14-8-7
-13-28(22-32(39)37(19-20-38)24-26-9-3-1-4-10-26)33(40)36-23-31(42-34(29)41)27-
11-5-2-6-12-27/h1-12,15-18,28-29,31,38H,13-14,19-24H2,(H,36,40)/b8-7-/t28-,29-
,31-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PNELVWKIINCXOE-VDXSHWPNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "572.26865045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H37FN2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "572.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C=CCC(C(=O)NCC(OC(=O)C1CC2=CC=C(C=C2)F)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 "C1/C=C\C[C@H](C(=O)NC[C@H](OC(=O)[C@@H]1CC2=CC=C(C=C2)F)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 "572.26865045"
}
},
count {
heavy-atom 42,
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
}
}
}