PC-Compounds ::= {
{
id {
id cid 53312025
},
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 46,
value 2
},
{
aid 47,
value 2
},
{
aid 48,
value 2
},
{
aid 49,
value 2
},
{
aid 50,
value 2
},
{
aid 51,
value 2
}
}
},
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 {
{ 53788, 10, -4 },
{ 70622, 10, -4 },
{ 89077, 10, -4 },
{ 22948, 10, -4 },
{ 27031, 10, -4 },
{ 70052, 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 },
{ 6008, 10, -3 },
{ 38802, 10, -4 },
{ 32697, 10, -4 },
{ 55741, 10, -4 },
{ 52926, 10, -4 },
{ 78863, 10, -4 },
{ 9807, 10, -3 },
{ 2, 10, 0 },
{ 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 },
{ 61327, 10, -4 },
{ 53051, 10, -4 },
{ 50155, 10, -4 },
{ 46749, 10, -4 },
{ 52391, 10, -4 },
{ 59102, 10, -4 },
{ 83972, 10, -4 },
{ 75351, 10, -4 },
{ 82375, 10, -4 },
{ 103646, 10, -4 },
{ 100781, 10, -4 },
{ 95358, 10, -4 },
{ 14075, 10, -4 },
{ 18172, 10, -4 },
{ 25925, 10, -4 }
},
y {
{ -20177, 10, -4 },
{ -31846, 10, -4 },
{ -22958, 10, -4 },
{ -3366, 10, -4 },
{ 14638, 10, -4 },
{ 32863, 10, -4 },
{ 25348, 10, -4 },
{ 16338, 10, -4 },
{ 16338, 10, -4 },
{ 852, 10, -3 },
{ 852, 10, -3 },
{ -123, 10, -3 },
{ -5569, 10, -4 },
{ -123, 10, -3 },
{ -15942, 10, -4 },
{ -6964, 10, -4 },
{ 12716, 10, -4 },
{ -8857, 10, -4 },
{ -21876, 10, -4 },
{ -17357, 10, -4 },
{ 8424, 10, -4 },
{ 3361, 10, -3 },
{ -8817, 10, -4 },
{ -1141, 10, -4 },
{ 4262, 10, -3 },
{ -3014, 10, -3 },
{ -3751, 10, -3 },
{ -18585, 10, -4 },
{ -12922, 10, -4 },
{ 21588, 10, -4 },
{ 19028, 10, -4 },
{ 22382, 10, -4 },
{ 5829, 10, -4 },
{ 13367, 10, -4 },
{ 25811, 10, -4 },
{ -421, 10, -3 },
{ 18915, 10, -4 },
{ -14457, 10, -4 },
{ -14396, 10, -4 },
{ 4531, 10, -3 },
{ 48206, 10, -4 },
{ 3993, 10, -3 },
{ -29605, 10, -4 },
{ -36316, 10, -4 },
{ -30674, 10, -4 },
{ -41023, 10, -4 },
{ -4262, 10, -3 },
{ -32401, 10, -4 },
{ -15873, 10, -4 },
{ -2416, 10, -3 },
{ -13009, 10, -4 },
{ -11094, 10, -4 },
{ -18846, 10, -4 },
{ -14749, 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 "2011.06.29"
},
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)-1,10-dimethoxy-9-oxo-2,3-bis(trideuteriomethoxy)-6
,7-dihydro-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)-1,10-dimethoxy-9-oxo-2,3-bis(trideuteriomethoxy)-6
,7-dihydro-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)-1,10-dimethoxy-9-oxo-2,3-bis(trideut
eriomethoxy)-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)-1,10-dimethoxy-9-oxo-2,3-bis(trideuteriomethoxy)-6
,7-dihydro-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)-1,10-dimethoxy-9-oxidanylidene-2,3-bis(trideuterio
methoxy)-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-1,10-dimethoxy-2,3-bis(trideuteriomethoxy)-
6,7-dihydro-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/i3D3,4D3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IAKHMKGGTNLKSZ-QKRCUPLLSA-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 "405.20584799"
},
{
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 "405.5"
},
{
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)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 "[2H]C([2H])([2H])OC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=
C32)OC)NC(=O)C)OC)OC([2H])([2H])[2H]"
},
{
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 "405.20584799"
}
},
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 6,
covalent-unit 1,
tautomers -1
}
}
}