PC-Compounds ::= {
{
id {
id cid 15051751
},
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
},
element {
o,
o,
o,
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,
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,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
28,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
41
},
aid2 {
10,
15,
15,
49,
21,
27,
19,
22,
29,
27,
28,
29,
13,
14,
19,
16,
20,
27,
30,
56,
29,
31,
57,
14,
15,
42,
16,
43,
17,
44,
45,
18,
21,
46,
20,
22,
23,
24,
47,
48,
25,
50,
51,
52,
26,
53,
26,
54,
28,
55,
32,
33,
34,
35,
36,
58,
37,
59,
39,
60,
40,
61,
38,
62,
38,
63,
64,
41,
65,
41,
66,
67
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 9,
top 14,
bottom 15,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 9,
top 13,
bottom 16,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 2,
bottom 13,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 18,
bottom 21,
below 46,
parity any,
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
},
conformers {
{
x {
{ 51991, 10, -4 },
{ 5418, 10, -3 },
{ 78919, 10, -4 },
{ 34359, 10, -4 },
{ 90994, 10, -4 },
{ 88352, 10, -4 },
{ 106549, 10, -4 },
{ 107235, 10, -4 },
{ 35568, 10, -4 },
{ 59357, 10, -4 },
{ 71056, 10, -4 },
{ 104328, 10, -4 },
{ 44558, 10, -4 },
{ 36268, 10, -4 },
{ 56769, 10, -4 },
{ 39024, 10, -4 },
{ 69485, 10, -4 },
{ 77257, 10, -4 },
{ 29976, 10, -4 },
{ 73673, 10, -4 },
{ 70009, 10, -4 },
{ 87519, 10, -4 },
{ 2, 10, 0 },
{ 80103, 10, -4 },
{ 94136, 10, -4 },
{ 90403, 10, -4 },
{ 79442, 10, -4 },
{ 96666, 10, -4 },
{ 100852, 10, -4 },
{ 71579, 10, -4 },
{ 114186, 10, -4 },
{ 63192, 10, -4 },
{ 80489, 10, -4 },
{ 120569, 10, -4 },
{ 117661, 10, -4 },
{ 63716, 10, -4 },
{ 81012, 10, -4 },
{ 72626, 10, -4 },
{ 130427, 10, -4 },
{ 127519, 10, -4 },
{ 133902, 10, -4 },
{ 47721, 10, -4 },
{ 30162, 10, -4 },
{ 38974, 10, -4 },
{ 32881, 10, -4 },
{ 75149, 10, -4 },
{ 63855, 10, -4 },
{ 68196, 10, -4 },
{ 58564, 10, -4 },
{ 20432, 10, -4 },
{ 13815, 10, -4 },
{ 19568, 10, -4 },
{ 77814, 10, -4 },
{ 100256, 10, -4 },
{ 94422, 10, -4 },
{ 65531, 10, -4 },
{ 10037, 10, -3 },
{ 57668, 10, -4 },
{ 85689, 10, -4 },
{ 118414, 10, -4 },
{ 113704, 10, -4 },
{ 58516, 10, -4 },
{ 86537, 10, -4 },
{ 7295, 10, -3 },
{ 134384, 10, -4 },
{ 129674, 10, -4 },
{ 140014, 10, -4 }
},
y {
{ 39466, 10, -4 },
{ 10321, 10, -4 },
{ -2492, 10, -4 },
{ -10342, 10, -4 },
{ 7163, 10, -4 },
{ -17018, 10, -4 },
{ 40578, 10, -4 },
{ 13183, 10, -4 },
{ 6936, 10, -4 },
{ 2964, 10, -3 },
{ -17925, 10, -4 },
{ -3892, 10, -4 },
{ 11324, 10, -4 },
{ 16916, 10, -4 },
{ 19981, 10, -4 },
{ 26529, 10, -4 },
{ 12034, 10, -4 },
{ 18328, 10, -4 },
{ -1354, 10, -4 },
{ 27663, 10, -4 },
{ 2048, 10, -4 },
{ 1654, 10, -3 },
{ -657, 10, -4 },
{ 35858, 10, -4 },
{ 24584, 10, -4 },
{ 34308, 10, -4 },
{ -12478, 10, -4 },
{ 42104, 10, -4 },
{ 5485, 10, -4 },
{ -27911, 10, -4 },
{ -5571, 10, -4 },
{ -33357, 10, -4 },
{ -32451, 10, -4 },
{ 2128, 10, -4 },
{ -14947, 10, -4 },
{ -43344, 10, -4 },
{ -42437, 10, -4 },
{ -47884, 10, -4 },
{ 449, 10, -4 },
{ -16626, 10, -4 },
{ -8927, 10, -4 },
{ 5992, 10, -4 },
{ 17993, 10, -4 },
{ 32728, 10, -4 },
{ 27366, 10, -4 },
{ 9512, 10, -4 },
{ 2804, 10, -4 },
{ -3881, 10, -4 },
{ 5937, 10, -4 },
{ 5528, 10, -4 },
{ -224, 10, -4 },
{ -6842, 10, -4 },
{ 4162, 10, -3 },
{ 2359, 10, -3 },
{ 47884, 10, -4 },
{ -1511, 10, -3 },
{ -8665, 10, -4 },
{ -30543, 10, -4 },
{ -29074, 10, -4 },
{ 7941, 10, -4 },
{ -1972, 10, -3 },
{ -4672, 10, -3 },
{ -45252, 10, -4 },
{ -54075, 10, -4 },
{ 5222, 10, -4 },
{ -22439, 10, -4 },
{ -9968, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
17,
18,
18,
20,
22,
24,
25,
30,
30,
31,
31,
32,
33,
34,
35,
36,
37,
39,
40
},
aid2 {
9,
16,
2,
21,
20,
22,
24,
25,
26,
26,
32,
33,
34,
35,
36,
37,
39,
40,
38,
38,
41,
41
}
}
}
}
}
},
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 { 102, 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 9
},
{
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 8
},
{
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 '00000371E07BBC000000000000000000000016000000000000003C78
C1020580160000B15000001E00140800000D2CE1980632CE83D0060088022D52D8008208002522
002888010E6CC90E6632C4F59B9C732867D619D8E987FED8F38EC0000142000A00008000028400
140000000000000000'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 "[11-acetyl-4-formyl-9-hydroxy-6-(phenylcarbamoyloxy)-14-ox
a-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl
N-phenylcarbamate"
},
{
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 "N-phenylcarbamic acid
[11-acetyl-6-[anilino(oxo)methoxy]-4-formyl-9-hydroxy-14-oxa-1,11-diazatetrac
yclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl ester"
},
{
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 "[11-acetyl-4-formyl-9-hydroxy-6-(phenylcarbamoyloxy)-14-ox
a-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),
3,5-trien-8-yl]methyl N-phenylcarbamate"
},
{
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 "[11-acetyl-4-formyl-9-hydroxy-6-(phenylcarbamoyloxy)-14-ox
a-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl
N-phenylcarbamate"
},
{
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 "[11-ethanoyl-4-methanoyl-9-oxidanyl-6-(phenylcarbamoyloxy)
-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]m
ethyl N-phenylcarbamate"
},
{
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-phenylcarbamic acid
[11-acetyl-4-formyl-9-hydroxy-6-(phenylcarbamoyloxy)-14-oxa-1,11-diazatetracy
clo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H26N4O8/c1-17(35)33-23-14-32-22-12-18(15-34)13
-24(40-28(37)31-20-10-6-3-7-11-20)25(22)21(29(38,41-32)26(23)33)16-39-27(36)30
-19-8-4-2-5-9-19/h2-13,15,21,23,26,38H,14,16H2,1H3,(H,30,36)(H,31,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JDCHMSZNBQUMDR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "558.17506380"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H26N4O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "558.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)NC5=CC=CC=C5)C=O)N(C2)
O3)COC(=O)NC6=CC=CC=C6)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)NC5=CC=CC=C5)C=O)N(C2)
O3)COC(=O)NC6=CC=CC=C6)O"
},
{
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 { 147, 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 "558.17506380"
}
},
count {
heavy-atom 41,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}