PC-Compounds ::= {
{
id {
id cid 60110349
},
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 {
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
23,
24,
24,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
38,
38,
38
},
aid2 {
17,
27,
21,
29,
22,
30,
25,
28,
26,
32,
23,
25,
35,
38,
10,
25,
44,
11,
13,
39,
12,
40,
41,
14,
42,
43,
16,
19,
15,
18,
16,
17,
20,
21,
22,
45,
23,
46,
24,
47,
22,
26,
26,
48,
49,
50,
51,
31,
52,
53,
54,
55,
56,
57,
58,
59,
33,
34,
60,
61,
62,
35,
63,
36,
64,
37,
37,
65,
66,
67,
68,
69
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 9,
top 11,
bottom 13,
below 39,
parity clockwise,
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 {
{ 53788, 10, -4 },
{ 70622, 10, -4 },
{ 89077, 10, -4 },
{ 55741, 10, -4 },
{ 22948, 10, -4 },
{ 27031, 10, -4 },
{ 70052, 10, -4 },
{ 63963, 10, -4 },
{ 54447, 10, -4 },
{ 58786, 10, -4 },
{ 68786, 10, -4 },
{ 75021, 10, -4 },
{ 52551, 10, -4 },
{ 72796, 10, -4 },
{ 63786, 10, -4 },
{ 54776, 10, -4 },
{ 62847, 10, -4 },
{ 81491, 10, -4 },
{ 43686, 10, -4 },
{ 4861, 10, -3 },
{ 71408, 10, -4 },
{ 80793, 10, -4 },
{ 34866, 10, -4 },
{ 38802, 10, -4 },
{ 6008, 10, -3 },
{ 32697, 10, -4 },
{ 52926, 10, -4 },
{ 61374, 10, -4 },
{ 78863, 10, -4 },
{ 9807, 10, -3 },
{ 57036, 10, -4 },
{ 2, 10, 0 },
{ 62669, 10, -4 },
{ 47064, 10, -4 },
{ 5833, 10, -3 },
{ 42725, 10, -4 },
{ 48358, 10, -4 },
{ 59624, 10, -4 },
{ 62084, 10, -4 },
{ 74372, 10, -4 },
{ 67406, 10, -4 },
{ 80607, 10, -4 },
{ 78886, 10, -4 },
{ 48264, 10, -4 },
{ 87046, 10, -4 },
{ 43652, 10, -4 },
{ 5127, 10, -3 },
{ 36097, 10, -4 },
{ 46749, 10, -4 },
{ 52391, 10, -4 },
{ 59102, 10, -4 },
{ 65813, 10, -4 },
{ 66408, 10, -4 },
{ 75351, 10, -4 },
{ 83972, 10, -4 },
{ 82375, 10, -4 },
{ 100781, 10, -4 },
{ 103646, 10, -4 },
{ 95358, 10, -4 },
{ 14075, 10, -4 },
{ 18172, 10, -4 },
{ 25925, 10, -4 },
{ 68852, 10, -4 },
{ 43571, 10, -4 },
{ 36542, 10, -4 },
{ 45668, 10, -4 },
{ 6521, 10, -3 },
{ 56934, 10, -4 },
{ 54038, 10, -4 }
},
y {
{ -4864, 10, -3 },
{ -60308, 10, -4 },
{ -51421, 10, -4 },
{ 14157, 10, -4 },
{ -31828, 10, -4 },
{ -13824, 10, -4 },
{ 44, 10, -2 },
{ 56964, 10, -4 },
{ -3115, 10, -4 },
{ -12125, 10, -4 },
{ -12125, 10, -4 },
{ -19943, 10, -4 },
{ -19943, 10, -4 },
{ -29692, 10, -4 },
{ -34031, 10, -4 },
{ -29692, 10, -4 },
{ -44405, 10, -4 },
{ -35427, 10, -4 },
{ -15747, 10, -4 },
{ -37319, 10, -4 },
{ -50339, 10, -4 },
{ -4582, 10, -3 },
{ -20038, 10, -4 },
{ -3728, 10, -3 },
{ 5147, 10, -4 },
{ -29603, 10, -4 },
{ -58602, 10, -4 },
{ 22419, 10, -4 },
{ -65973, 10, -4 },
{ -47047, 10, -4 },
{ 31429, 10, -4 },
{ -41384, 10, -4 },
{ 39691, 10, -4 },
{ 32176, 10, -4 },
{ 48701, 10, -4 },
{ 41186, 10, -4 },
{ 49448, 10, -4 },
{ 65973, 10, -4 },
{ -6875, 10, -4 },
{ -9435, 10, -4 },
{ -608, 10, -3 },
{ -22633, 10, -4 },
{ -15096, 10, -4 },
{ -2652, 10, -4 },
{ -32672, 10, -4 },
{ -9547, 10, -4 },
{ -4292, 10, -3 },
{ -42858, 10, -4 },
{ -58068, 10, -4 },
{ -64779, 10, -4 },
{ -59137, 10, -4 },
{ 1809, 10, -3 },
{ 26038, 10, -4 },
{ -71082, 10, -4 },
{ -69486, 10, -4 },
{ -60864, 10, -4 },
{ -52623, 10, -4 },
{ -44336, 10, -4 },
{ -41472, 10, -4 },
{ -39557, 10, -4 },
{ -47309, 10, -4 },
{ -43212, 10, -4 },
{ 39228, 10, -4 },
{ 27054, 10, -4 },
{ 41649, 10, -4 },
{ 55034, 10, -4 },
{ 68663, 10, -4 },
{ 71559, 10, -4 },
{ 63283, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
13,
13,
14,
14,
15,
16,
17,
18,
19,
20,
21,
23,
24,
31,
31,
33,
34,
35,
36
},
aid2 {
9,
16,
19,
15,
18,
17,
20,
21,
22,
23,
24,
22,
26,
26,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 943, 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 8
},
{
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 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 '00000371E07A3C000000000000000000000000000000000000003060
00000608000000014000001E00100000000C2CE19806320E82C004008802A05218028208002020
000888804E88C90D272284B11E8C302225D6150AA987D0F0FF0EA0000108001840004000021000
308000000000000000'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 "(3-methoxyphenyl)methyl
N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carb
amate"
},
{
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-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a
]heptalen-7-yl]carbamic acid (3-methoxyphenyl)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 "(3-methoxyphenyl)methyl
N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo
[a]heptalen-7-yl]carbamate"
},
{
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 "(3-methoxyphenyl)methyl
N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carb
amate"
},
{
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 "(3-methoxyphenyl)methyl
N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen
-7-yl]carbamate"
},
{
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-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[
a]heptalen-7-yl]carbamic acid m-anisyl 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/C29H31NO8/c1-33-19-8-6-7-17(13-19)16-38-29(32)30-
22-11-9-18-14-25(35-3)27(36-4)28(37-5)26(18)20-10-12-24(34-2)23(31)15-21(20)22
/h6-8,10,12-15,22H,9,11,16H2,1-5H3,(H,30,32)/t22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IPCDAIVMOYMIAO-QFIPXVFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "521.20496695"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H31NO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "521.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1)COC(=O)NC2CCC3=CC(=C(C(=C3C4=CC=C(C(=O)C=C2
4)OC)OC)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1)COC(=O)N[C@H]2CCC3=CC(=C(C(=C3C4=CC=C(C(=O)
C=C24)OC)OC)OC)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 { 102, 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 "521.20496695"
}
},
count {
heavy-atom 38,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}