PC-Compounds ::= {
{
id {
id cid 54635157
},
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
},
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,
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,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36
},
aid2 {
34,
12,
24,
17,
23,
19,
20,
30,
13,
14,
19,
15,
20,
21,
28,
30,
64,
30,
31,
65,
12,
13,
16,
37,
15,
38,
39,
40,
17,
18,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
25,
22,
52,
53,
54,
23,
26,
27,
55,
56,
57,
58,
59,
60,
28,
61,
29,
62,
29,
63,
32,
33,
34,
66,
35,
67,
36,
36,
68,
69
},
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 16,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 15,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 18,
bottom 17,
below 41,
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
},
conformers {
{
x {
{ 106334, 10, -4 },
{ 5, 10, 0 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 7198, 10, -3 },
{ 71578, 10, -4 },
{ 35, 10, -1 },
{ 5866, 10, -3 },
{ 8018, 10, -3 },
{ 88898, 10, -4 },
{ 35, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 5, 10, 0 },
{ 3, 10, 0 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 45, 10, -1 },
{ 6232, 10, -3 },
{ 65074, 10, -4 },
{ 6232, 10, -3 },
{ 5366, 10, -3 },
{ 45, 10, -1 },
{ 5, 10, 0 },
{ 7142, 10, -3 },
{ 535, 10, -2 },
{ 71501, 10, -4 },
{ 6248, 10, -3 },
{ 80219, 10, -4 },
{ 88937, 10, -4 },
{ 97616, 10, -4 },
{ 80296, 10, -4 },
{ 97655, 10, -4 },
{ 80334, 10, -4 },
{ 89014, 10, -4 },
{ 288, 10, -2 },
{ 419, 10, -2 },
{ 2525, 10, -3 },
{ 2525, 10, -3 },
{ 269, 10, -2 },
{ 48923, 10, -4 },
{ 54384, 10, -4 },
{ 24631, 10, -4 },
{ 269, 10, -2 },
{ 35369, 10, -4 },
{ 36077, 10, -4 },
{ 29174, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 60318, 10, -4 },
{ 69051, 10, -4 },
{ 69831, 10, -4 },
{ 39631, 10, -4 },
{ 419, 10, -2 },
{ 50369, 10, -4 },
{ 55369, 10, -4 },
{ 531, 10, -2 },
{ 44631, 10, -4 },
{ 76754, 10, -4 },
{ 48095, 10, -4 },
{ 62456, 10, -4 },
{ 85538, 10, -4 },
{ 94256, 10, -4 },
{ 102974, 10, -4 },
{ 74915, 10, -4 },
{ 74977, 10, -4 },
{ 89038, 10, -4 }
},
y {
{ 58623, 10, -4 },
{ -50029, 10, -4 },
{ -6728, 10, -4 },
{ -32709, 10, -4 },
{ -1414, 10, -3 },
{ 28756, 10, -4 },
{ -24048, 10, -4 },
{ -27709, 10, -4 },
{ 13723, 10, -4 },
{ 2869, 10, -3 },
{ -41369, 10, -4 },
{ -41369, 10, -4 },
{ -32709, 10, -4 },
{ -15388, 10, -4 },
{ -32709, 10, -4 },
{ -50029, 10, -4 },
{ -6728, 10, -4 },
{ -15388, 10, -4 },
{ -24048, 10, -4 },
{ -16728, 10, -4 },
{ -35381, 10, -4 },
{ -6728, 10, -4 },
{ -1728, 10, -4 },
{ -58689, 10, -4 },
{ -15388, 10, -4 },
{ -1659, 10, -4 },
{ 8687, 10, -4 },
{ 8757, 10, -4 },
{ 13965, 10, -4 },
{ 23723, 10, -4 },
{ 3869, 10, -3 },
{ 43656, 10, -4 },
{ 43723, 10, -4 },
{ 53656, 10, -4 },
{ 53723, 10, -4 },
{ 58689, 10, -4 },
{ -41369, 10, -4 },
{ -46738, 10, -4 },
{ -28723, 10, -4 },
{ -36694, 10, -4 },
{ -20758, 10, -4 },
{ -26603, 10, -4 },
{ -37093, 10, -4 },
{ -46929, 10, -4 },
{ -55399, 10, -4 },
{ -53129, 10, -4 },
{ -622, 10, -4 },
{ -4607, 10, -4 },
{ -9188, 10, -4 },
{ -15388, 10, -4 },
{ -21588, 10, -4 },
{ -39357, 10, -4 },
{ -40137, 10, -4 },
{ -31404, 10, -4 },
{ -55589, 10, -4 },
{ -64059, 10, -4 },
{ -61789, 10, -4 },
{ -18488, 10, -4 },
{ -10019, 10, -4 },
{ -12288, 10, -4 },
{ -4821, 10, -4 },
{ 11725, 10, -4 },
{ 20165, 10, -4 },
{ 10602, 10, -4 },
{ 25569, 10, -4 },
{ 40536, 10, -4 },
{ 40644, 10, -4 },
{ 56844, 10, -4 },
{ 64889, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
14,
22,
22,
23,
26,
27,
28,
31,
31,
32,
33,
34,
35
},
aid2 {
16,
2,
18,
23,
26,
27,
28,
29,
29,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 771, 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 3
},
{
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 '00000371F07BB9000000000000000000000000000000000000003060
00000000000000014000001F00100000000D3CE1980E33C683C004008802255250008208002522
000888010E6CC88E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000
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 "1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2
-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophe
nyl)urea"
},
{
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 "1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2
-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophe
nyl)urea"
},
{
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 "1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,
10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-
14-yl]-3-(3-fluorophenyl)urea"
},
{
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 "1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2
-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophe
nyl)urea"
},
{
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 "1-[(4S,7R,8S)-5-ethanoyl-8-methoxy-4,7,10-trimethyl-11-oxi
danylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-
(3-fluorophenyl)urea"
},
{
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 "1-[(4S,7R,8S)-5-acetyl-11-keto-8-methoxy-4,7,10-trimethyl-
2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluoroph
enyl)urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-10-
9-21(12-22(23)25(33)30(4)14-24(16)35-5)29-26(34)28-20-8-6-7-19(27)11-20/h6-12,
16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17+,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 "QHEXRLBURPZEOV-XVTZWQNCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "500.24349833"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H33FN4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "500.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(CC1OC
)C)C)C(=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 "C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=
O)N(C[C@H]1OC)C)C)C(=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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "500.24349833"
}
},
count {
heavy-atom 36,
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
}
}
}