PC-Compounds ::= {
{
id {
id cid 44201902
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
21,
23,
23,
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,
35,
36,
36,
37,
38,
38,
39,
39,
41,
41,
42,
42,
43
},
aid2 {
40,
16,
22,
14,
20,
22,
30,
81,
10,
14,
51,
20,
25,
26,
11,
12,
14,
44,
15,
16,
45,
19,
46,
47,
20,
48,
49,
17,
18,
22,
50,
23,
52,
53,
54,
55,
21,
56,
57,
24,
58,
59,
21,
60,
61,
27,
28,
31,
32,
29,
62,
63,
30,
64,
65,
33,
66,
34,
67,
38,
39,
68,
69,
35,
70,
36,
71,
37,
72,
37,
73,
40,
74,
40,
75,
76,
41,
77,
42,
78,
43,
79,
43,
80,
82
},
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,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 12,
bottom 14,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 16,
bottom 15,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 17,
top 18,
bottom 22,
below 50,
parity clockwise,
type tetrahedral
},
planar {
left 19,
ltop 11,
lbottom 60,
right 21,
rtop 17,
rbottom 61,
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,
80,
81,
82
},
conformers {
{
x {
{ 2, 10, 0 },
{ 67412, 10, -4 },
{ 79824, 10, -4 },
{ 110244, 10, -4 },
{ 52497, 10, -4 },
{ 119065, 10, -4 },
{ 81895, 10, -4 },
{ 121999, 10, -4 },
{ 95555, 10, -4 },
{ 71895, 10, -4 },
{ 9198, 10, -3 },
{ 105105, 10, -4 },
{ 65, 10, -1 },
{ 86895, 10, -4 },
{ 68068, 10, -4 },
{ 64824, 10, -4 },
{ 74659, 10, -4 },
{ 6, 10, 0 },
{ 9198, 10, -3 },
{ 112449, 10, -4 },
{ 8332, 10, -3 },
{ 62412, 10, -4 },
{ 58153, 10, -4 },
{ 5, 10, 0 },
{ 129343, 10, -4 },
{ 124204, 10, -4 },
{ 52066, 10, -4 },
{ 54327, 10, -4 },
{ 138893, 10, -4 },
{ 11686, 10, -3 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 42151, 10, -4 },
{ 44412, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 38324, 10, -4 },
{ 146237, 10, -4 },
{ 141098, 10, -4 },
{ 3, 10, 0 },
{ 155787, 10, -4 },
{ 150648, 10, -4 },
{ 157992, 10, -4 },
{ 96243, 10, -4 },
{ 75339, 10, -4 },
{ 86257, 10, -4 },
{ 98065, 10, -4 },
{ 102265, 10, -4 },
{ 110039, 10, -4 },
{ 68774, 10, -4 },
{ 84995, 10, -4 },
{ 67797, 10, -4 },
{ 74121, 10, -4 },
{ 59204, 10, -4 },
{ 61267, 10, -4 },
{ 71559, 10, -4 },
{ 79043, 10, -4 },
{ 65826, 10, -4 },
{ 58923, 10, -4 },
{ 97349, 10, -4 },
{ 8332, 10, -3 },
{ 132183, 10, -4 },
{ 124408, 10, -4 },
{ 127557, 10, -4 },
{ 129922, 10, -4 },
{ 54438, 10, -4 },
{ 58101, 10, -4 },
{ 113507, 10, -4 },
{ 111142, 10, -4 },
{ 481, 10, -2 },
{ 481, 10, -2 },
{ 38377, 10, -4 },
{ 4204, 10, -3 },
{ 319, 10, -2 },
{ 319, 10, -2 },
{ 32178, 10, -4 },
{ 14487, 10, -3 },
{ 136545, 10, -4 },
{ 16034, 10, -3 },
{ 152015, 10, -4 },
{ 124986, 10, -4 },
{ 163913, 10, -4 }
},
y {
{ 28069, 10, -4 },
{ 1089, 10, -4 },
{ 9, 10, -3 },
{ 11593, 10, -4 },
{ 8444, 10, -4 },
{ -27422, 10, -4 },
{ -15641, 10, -4 },
{ -1128, 10, -4 },
{ -1981, 10, -4 },
{ -15641, 10, -4 },
{ 6821, 10, -4 },
{ -4948, 10, -4 },
{ 19409, 10, -4 },
{ -6981, 10, -4 },
{ -2488, 10, -3 },
{ -857, 10, -3 },
{ 1682, 10, -3 },
{ 28069, 10, -4 },
{ 1682, 10, -3 },
{ 1839, 10, -4 },
{ 2182, 10, -3 },
{ 9749, 10, -4 },
{ -26185, 10, -4 },
{ 28069, 10, -4 },
{ 5659, 10, -4 },
{ -10882, 10, -4 },
{ -18252, 10, -4 },
{ -35424, 10, -4 },
{ 2692, 10, -4 },
{ -17669, 10, -4 },
{ 19409, 10, -4 },
{ 36729, 10, -4 },
{ -19557, 10, -4 },
{ -36729, 10, -4 },
{ 19409, 10, -4 },
{ 36729, 10, -4 },
{ -28796, 10, -4 },
{ 9479, 10, -4 },
{ -7062, 10, -4 },
{ 28069, 10, -4 },
{ 6512, 10, -4 },
{ -10029, 10, -4 },
{ -3242, 10, -4 },
{ -8143, 10, -4 },
{ -20796, 10, -4 },
{ 9206, 10, -4 },
{ 8009, 10, -4 },
{ -10459, 10, -4 },
{ -8701, 10, -4 },
{ 24328, 10, -4 },
{ -2101, 10, -3 },
{ -31074, 10, -4 },
{ -26222, 10, -4 },
{ -595, 10, -3 },
{ -13649, 10, -4 },
{ 11451, 10, -4 },
{ 12436, 10, -4 },
{ 30189, 10, -4 },
{ 34175, 10, -4 },
{ 1992, 10, -3 },
{ 2802, 10, -3 },
{ 1117, 10, -3 },
{ 9412, 10, -4 },
{ -16097, 10, -4 },
{ -8485, 10, -4 },
{ -12524, 10, -4 },
{ -40343, 10, -4 },
{ -12454, 10, -4 },
{ -20065, 10, -4 },
{ 14039, 10, -4 },
{ 42099, 10, -4 },
{ -14638, 10, -4 },
{ -42457, 10, -4 },
{ 14039, 10, -4 },
{ 42099, 10, -4 },
{ -29605, 10, -4 },
{ 15526, 10, -4 },
{ -1127, 10, -3 },
{ 1072, 10, -3 },
{ -16076, 10, -4 },
{ -29262, 10, -4 },
{ -5082, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
13,
23,
23,
24,
24,
27,
28,
29,
29,
31,
32,
33,
34,
35,
36,
38,
39,
41,
42
},
aid2 {
12,
15,
18,
27,
28,
31,
32,
33,
34,
38,
39,
35,
36,
37,
37,
40,
40,
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 { 893, 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 10
},
{
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
C0000000000000015000001F00100800000D28E1980E300883C00600880221D218008200002000
000888810804880A30328091118720086496009888079DC8E08E00000000000000000000000000
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-[(3R,6S,8Z,11S)-3-benzyl-11-[(4-fluorophenyl)me
thyl]-5,12-dioxo-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-[(3R,6S,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-3
-(phenylmethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylm
ethyl)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-[(3R,6S,8Z,11S)-3-benzyl-11-[(4-fluorophenyl)methyl]-5,12-dioxo-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-[(3R,6S,8Z,11S)-3-benzyl-11-[(4-fluorophenyl)me
thyl]-5,12-dioxo-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-[(3R,6S,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-bis(oxi
danylidene)-3-(phenylmethyl)-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethy
l)-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-[(3R,6S,8Z,11S)-3-benzyl-11-(4-fluorobenzyl)-5,
12-diketo-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/C35H39FN2O5/c36-31-17-15-27(16-18-31)21-30-14-8-7
-13-29(23-33(40)38(19-20-39)24-28-11-5-2-6-12-28)34(41)37-32(25-43-35(30)42)22
-26-9-3-1-4-10-26/h1-12,15-18,29-30,32,39H,13-14,19-25H2,(H,37,41)/b8-7-/t29-,
30-,32+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XABDCFJCEBWXGA-QKXFMYSSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "586.28430051"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H39FN2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "586.7"
},
{
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)NC(COC(=O)C1CC2=CC=C(C=C2)F)CC3=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)N[C@@H](COC(=O)[C@@H]1CC2=CC=C(C=C2)F)C
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 "586.28430051"
}
},
count {
heavy-atom 43,
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
}
}
}