PC-Compounds ::= {
{
id {
id cid 16758865
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
15,
15,
15,
16,
16,
16,
18,
18,
19,
20,
20,
23,
23,
24,
24,
24,
25,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39
},
aid2 {
12,
48,
20,
21,
17,
22,
35,
21,
22,
26,
38,
26,
14,
16,
17,
14,
19,
24,
12,
13,
15,
40,
17,
22,
14,
21,
20,
41,
42,
18,
23,
43,
19,
26,
25,
44,
45,
28,
29,
27,
46,
47,
49,
50,
51,
32,
33,
30,
52,
31,
53,
34,
54,
34,
55,
36,
56,
37,
57,
58,
59,
60,
61,
39,
62,
39,
63,
64,
65,
66,
67
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 15,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 17,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 9,
top 18,
bottom 23,
below 43,
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 {
{ 91282, 10, -4 },
{ 81441, 10, -4 },
{ 72622, 10, -4 },
{ 96282, 10, -4 },
{ 63744, 10, -4 },
{ 81282, 10, -4 },
{ 28641, 10, -4 },
{ 37359, 10, -4 },
{ 63961, 10, -4 },
{ 55022, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 90382, 10, -4 },
{ 55022, 10, -4 },
{ 72622, 10, -4 },
{ 45961, 10, -4 },
{ 45961, 10, -4 },
{ 90462, 10, -4 },
{ 72461, 10, -4 },
{ 86282, 10, -4 },
{ 55138, 10, -4 },
{ 55138, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 46536, 10, -4 },
{ 46536, 10, -4 },
{ 63855, 10, -4 },
{ 46651, 10, -4 },
{ 63971, 10, -4 },
{ 37818, 10, -4 },
{ 46651, 10, -4 },
{ 55369, 10, -4 },
{ 101282, 10, -4 },
{ 29216, 10, -4 },
{ 3805, 10, -3 },
{ 2, 10, 0 },
{ 29332, 10, -4 },
{ 86627, 10, -4 },
{ 92427, 10, -4 },
{ 96498, 10, -4 },
{ 49683, 10, -4 },
{ 96562, 10, -4 },
{ 92598, 10, -4 },
{ 6123, 10, -3 },
{ 57325, 10, -4 },
{ 94382, 10, -4 },
{ 40441, 10, -4 },
{ 31963, 10, -4 },
{ 342, 10, -2 },
{ 41131, 10, -4 },
{ 69188, 10, -4 },
{ 41318, 10, -4 },
{ 69376, 10, -4 },
{ 37747, 10, -4 },
{ 52056, 10, -4 },
{ 55441, 10, -4 },
{ 95912, 10, -4 },
{ 104382, 10, -4 },
{ 106651, 10, -4 },
{ 23812, 10, -4 },
{ 38121, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 },
{ 23999, 10, -4 }
},
y {
{ -51, 10, -2 },
{ 25592, 10, -4 },
{ -201, 10, -2 },
{ -1376, 10, -3 },
{ 25215, 10, -4 },
{ -22421, 10, -4 },
{ -5375, 10, -4 },
{ -20342, 10, -4 },
{ -51, 10, -2 },
{ 10246, 10, -4 },
{ 49, 10, -2 },
{ -51, 10, -2 },
{ 99, 10, -2 },
{ 49, 10, -2 },
{ 9968, 10, -4 },
{ -10447, 10, -4 },
{ -101, 10, -2 },
{ -5308, 10, -4 },
{ 5108, 10, -4 },
{ 20384, 10, -4 },
{ 20315, 10, -4 },
{ -1376, 10, -3 },
{ -20446, 10, -4 },
{ 20246, 10, -4 },
{ 10141, 10, -4 },
{ -10342, 10, -4 },
{ 25346, 10, -4 },
{ -25546, 10, -4 },
{ -25346, 10, -4 },
{ -35545, 10, -4 },
{ -35345, 10, -4 },
{ 20446, 10, -4 },
{ 35345, 10, -4 },
{ -40445, 10, -4 },
{ -22421, 10, -4 },
{ 25546, 10, -4 },
{ 40445, 10, -4 },
{ -10408, 10, -4 },
{ 35545, 10, -4 },
{ 1759, 10, -4 },
{ 4115, 10, -4 },
{ 10982, 10, -4 },
{ -13598, 10, -4 },
{ 19276, 10, -4 },
{ 26205, 10, -4 },
{ 19099, 10, -4 },
{ 26047, 10, -4 },
{ 269, 10, -4 },
{ 15499, 10, -4 },
{ 13262, 10, -4 },
{ 4784, 10, -4 },
{ -22508, 10, -4 },
{ -22184, 10, -4 },
{ -38707, 10, -4 },
{ -38383, 10, -4 },
{ 14246, 10, -4 },
{ 38383, 10, -4 },
{ -46644, 10, -4 },
{ -25521, 10, -4 },
{ -2779, 10, -3 },
{ -19321, 10, -4 },
{ 22508, 10, -4 },
{ 46644, 10, -4 },
{ -5051, 10, -4 },
{ -13529, 10, -4 },
{ -15766, 10, -4 },
{ 38707, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
16,
23,
23,
27,
27,
28,
29,
30,
31,
32,
33,
36,
37
},
aid2 {
15,
1,
23,
28,
29,
32,
33,
30,
31,
34,
34,
36,
37,
39,
39
}
}
}
}
}
},
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 { 11, 10, 2 }
},
{
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 1
},
{
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 7
},
{
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 '00000371E07B3C000000000000000000000000000000000000003460
81020000000000814000001E00000800000D6CE19806330883000600880225D258028200002000
000888014804C88B243E88B1118670086EE7029BA947DAFFAA8E80000000000000000000000000
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 "dimethyl
(9S)-3-benzyl-9-hydroxy-4-methyl-8,14-dioxo-6-phenyl-13-oxa-3,7-diazatricyclo
[8.4.0.02,7]tetradeca-1,4-diene-5,9-dicarboxylate"
},
{
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 "(9S)-9-hydroxy-4-methyl-8,14-dioxo-6-phenyl-3-(phenylmethy
l)-13-oxa-3,7-diazatricyclo[8.4.0.02,7]tetradeca-1,4-diene-5,9-dicarboxylic
acid dimethyl 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 "dimethyl
(9S)-3-benzyl-9-hydroxy-4-methyl-8,14-dioxo-6-phenyl-13-oxa-3,7-diazat
ricyclo[8.4.0.02,7]tetradeca-1,4-diene-5,9-dicarboxylate"
},
{
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 "dimethyl
(9S)-3-benzyl-9-hydroxy-4-methyl-8,14-dioxo-6-phenyl-13-oxa-3,7-diazatricyclo
[8.4.0.02,7]tetradeca-1,4-diene-5,9-dicarboxylate"
},
{
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 "dimethyl
(9S)-4-methyl-9-oxidanyl-8,14-bis(oxidanylidene)-6-phenyl-3-(phenylmethyl)-13
-oxa-3,7-diazatricyclo[8.4.0.02,7]tetradeca-1,4-diene-5,9-dicarboxylate"
},
{
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 "(9S)-3-benzyl-9-hydroxy-8,14-diketo-4-methyl-6-phenyl-13-o
xa-3,7-diazatricyclo[8.4.0.02,7]tetradeca-1,4-diene-5,9-dicarboxylic acid
dimethyl 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/C29H28N2O8/c1-17-21(25(32)37-2)23(19-12-8-5-9-13-
19)31-24(30(17)16-18-10-6-4-7-11-18)22-20(14-15-39-26(22)33)29(36,27(31)34)28(
35)38-3/h4-13,20,23,36H,14-16H2,1-3H3/t20?,23?,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RYXVEKYULMLWBL-YQSZGZFYSA-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 "532.18456586"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H28N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(N2C(=C3C(CCOC3=O)C(C2=O)(C(=O)OC)O)N1CC4=CC=CC=C4)
C5=CC=CC=C5)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(N2C(=C3C(CCOC3=O)[C@](C2=O)(C(=O)OC)O)N1CC4=CC=CC=
C4)C5=CC=CC=C5)C(=O)OC"
},
{
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 { 123, 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 "532.18456586"
}
},
count {
heavy-atom 39,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}