PC-Compounds ::= {
{
id {
id cid 450692
},
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
},
element {
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,
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
},
isotope {
{
aid 29,
value 11
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
21,
22,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
15,
26,
19,
27,
20,
28,
24,
29,
21,
22,
8,
22,
35,
9,
11,
30,
10,
31,
32,
12,
33,
34,
14,
17,
13,
16,
14,
15,
18,
19,
20,
36,
21,
37,
23,
38,
20,
24,
25,
24,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 9,
bottom 11,
below 30,
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
},
conformers {
{
x {
{ 59713, 10, -4 },
{ 76547, 10, -4 },
{ 95002, 10, -4 },
{ 28872, 10, -4 },
{ 32956, 10, -4 },
{ 75977, 10, -4 },
{ 60371, 10, -4 },
{ 6471, 10, -3 },
{ 7471, 10, -3 },
{ 80945, 10, -4 },
{ 58475, 10, -4 },
{ 7872, 10, -3 },
{ 6971, 10, -3 },
{ 60701, 10, -4 },
{ 68772, 10, -4 },
{ 87416, 10, -4 },
{ 4961, 10, -3 },
{ 54534, 10, -4 },
{ 77333, 10, -4 },
{ 86718, 10, -4 },
{ 40791, 10, -4 },
{ 66005, 10, -4 },
{ 44726, 10, -4 },
{ 38621, 10, -4 },
{ 61666, 10, -4 },
{ 5885, 10, -3 },
{ 84788, 10, -4 },
{ 103994, 10, -4 },
{ 25925, 10, -4 },
{ 58549, 10, -4 },
{ 80296, 10, -4 },
{ 73331, 10, -4 },
{ 86531, 10, -4 },
{ 84811, 10, -4 },
{ 54189, 10, -4 },
{ 9297, 10, -3 },
{ 49577, 10, -4 },
{ 57194, 10, -4 },
{ 42021, 10, -4 },
{ 67252, 10, -4 },
{ 58976, 10, -4 },
{ 5608, 10, -3 },
{ 52673, 10, -4 },
{ 58315, 10, -4 },
{ 65027, 10, -4 },
{ 81275, 10, -4 },
{ 89897, 10, -4 },
{ 883, 10, -2 },
{ 106706, 10, -4 },
{ 10957, 10, -3 },
{ 101283, 10, -4 },
{ 24097, 10, -4 },
{ 2, 10, 0 },
{ 31849, 10, -4 }
},
y {
{ -22731, 10, -4 },
{ -344, 10, -2 },
{ -25513, 10, -4 },
{ -592, 10, -3 },
{ 12084, 10, -4 },
{ 30308, 10, -4 },
{ 22793, 10, -4 },
{ 13783, 10, -4 },
{ 13783, 10, -4 },
{ 5965, 10, -4 },
{ 5965, 10, -4 },
{ -3784, 10, -4 },
{ -8123, 10, -4 },
{ -3784, 10, -4 },
{ -18497, 10, -4 },
{ -9519, 10, -4 },
{ 10161, 10, -4 },
{ -11411, 10, -4 },
{ -24431, 10, -4 },
{ -19912, 10, -4 },
{ 587, 10, -3 },
{ 31055, 10, -4 },
{ -11372, 10, -4 },
{ -3695, 10, -4 },
{ 40065, 10, -4 },
{ -32694, 10, -4 },
{ -40065, 10, -4 },
{ -21139, 10, -4 },
{ -15476, 10, -4 },
{ 14478, 10, -4 },
{ 16473, 10, -4 },
{ 19828, 10, -4 },
{ 3275, 10, -4 },
{ 10812, 10, -4 },
{ 23256, 10, -4 },
{ -6764, 10, -4 },
{ 16361, 10, -4 },
{ -17012, 10, -4 },
{ -1695, 10, -3 },
{ 42755, 10, -4 },
{ 45651, 10, -4 },
{ 37375, 10, -4 },
{ -32159, 10, -4 },
{ -38871, 10, -4 },
{ -33229, 10, -4 },
{ -45174, 10, -4 },
{ -43577, 10, -4 },
{ -34956, 10, -4 },
{ -26715, 10, -4 },
{ -18428, 10, -4 },
{ -15564, 10, -4 },
{ -21401, 10, -4 },
{ -13649, 10, -4 },
{ -17304, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
11,
11,
12,
12,
13,
14,
15,
16,
17,
18,
19,
21,
23
},
aid2 {
7,
14,
17,
13,
16,
15,
18,
19,
20,
21,
23,
20,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 74, 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 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 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 5
},
{
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 '00000371E07A38000000000000000000000000000000000000003000
00000608000000010000001E00100000000C2CC19806320682C004008802A15210028208002020
000088804E88C80D272284B11E84302225D6158AA98790F0FF0EA0000108001840004000021000
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 "N-[(7S)-1,2,3-trimethoxy-10-(111C)methoxy-9-oxo-6,7-dihydr
o-5H-benzo[a]heptalen-7-yl]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 "N-[(7S)-1,2,3-trimethoxy-10-(111C)methoxy-9-oxo-6,7-dihydr
o-5H-benzo[a]heptalen-7-yl]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-[(7S)-1,2,3-trimethoxy-10-(111C
)methoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]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-[(7S)-1,2,3-trimethoxy-10-(111C)methoxy-9-oxo-6,7-dihydr
o-5H-benzo[a]heptalen-7-yl]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 "N-[(7S)-1,2,3-trimethoxy-10-(111C)methoxy-9-oxidanylidene-
6,7-dihydro-5H-benzo[a]heptalen-7-yl]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-[(7S)-9-keto-1,2,3-trimethoxy-10-(111C)methoxy-6,7-dihyd
ro-5H-benzo[a]heptalen-7-yl]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/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-
4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23
,24)/t16-/m0/s1/i2-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IAKHMKGGTNLKSZ-YHKMRCRZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "398.1796201"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H25NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "398.4"
},
{
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)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)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 "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O[11CH3])O
C)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 { 831, 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 "398.1796201"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 1,
covalent-unit 1,
tautomers -1
}
}
}