PC-Compounds ::= {
{
id {
id cid 44242850
},
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,
70,
71,
72,
73
},
element {
s,
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
25,
26,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
39,
40,
40,
40
},
aid2 {
8,
9,
10,
34,
19,
30,
23,
31,
24,
32,
28,
33,
25,
26,
73,
12,
26,
46,
13,
15,
41,
14,
42,
43,
16,
44,
45,
18,
21,
17,
20,
18,
19,
22,
23,
24,
47,
25,
48,
27,
49,
24,
28,
29,
28,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
36,
37,
38,
39,
40,
38,
66,
39,
67,
68,
69,
70,
71,
72
},
order {
single,
double,
double,
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,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 11,
top 13,
bottom 15,
below 41,
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,
70,
71,
72,
73
},
conformers {
{
x {
{ 44785, 10, -4 },
{ 39713, 10, -4 },
{ 56547, 10, -4 },
{ 75002, 10, -4 },
{ 8872, 10, -4 },
{ 12956, 10, -4 },
{ 55977, 10, -4 },
{ 44785, 10, -4 },
{ 54785, 10, -4 },
{ 34785, 10, -4 },
{ 40371, 10, -4 },
{ 4471, 10, -3 },
{ 5471, 10, -3 },
{ 60945, 10, -4 },
{ 38476, 10, -4 },
{ 5872, 10, -3 },
{ 4971, 10, -3 },
{ 40701, 10, -4 },
{ 48772, 10, -4 },
{ 67416, 10, -4 },
{ 2961, 10, -3 },
{ 34534, 10, -4 },
{ 57333, 10, -4 },
{ 66718, 10, -4 },
{ 20791, 10, -4 },
{ 46005, 10, -4 },
{ 24726, 10, -4 },
{ 18621, 10, -4 },
{ 41666, 10, -4 },
{ 3885, 10, -3 },
{ 64788, 10, -4 },
{ 83994, 10, -4 },
{ 5925, 10, -4 },
{ 44785, 10, -4 },
{ 44785, 10, -4 },
{ 36125, 10, -4 },
{ 53445, 10, -4 },
{ 36125, 10, -4 },
{ 53445, 10, -4 },
{ 44785, 10, -4 },
{ 38549, 10, -4 },
{ 60296, 10, -4 },
{ 53331, 10, -4 },
{ 66531, 10, -4 },
{ 64811, 10, -4 },
{ 34189, 10, -4 },
{ 7297, 10, -3 },
{ 29577, 10, -4 },
{ 37194, 10, -4 },
{ 22021, 10, -4 },
{ 47252, 10, -4 },
{ 38976, 10, -4 },
{ 3608, 10, -3 },
{ 32673, 10, -4 },
{ 38315, 10, -4 },
{ 45027, 10, -4 },
{ 61275, 10, -4 },
{ 69897, 10, -4 },
{ 683, 10, -2 },
{ 86706, 10, -4 },
{ 8957, 10, -3 },
{ 81283, 10, -4 },
{ 0, 10, 0 },
{ 4097, 10, -4 },
{ 11849, 10, -4 },
{ 30755, 10, -4 },
{ 58815, 10, -4 },
{ 30755, 10, -4 },
{ 58815, 10, -4 },
{ 38585, 10, -4 },
{ 44785, 10, -4 },
{ 50985, 10, -4 },
{ 50154, 10, -4 }
},
y {
{ 462, 10, -2 },
{ 101787, 10, -4 },
{ 90118, 10, -4 },
{ 99006, 10, -4 },
{ 118598, 10, -4 },
{ 136602, 10, -4 },
{ 154827, 10, -4 },
{ 562, 10, -2 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 147311, 10, -4 },
{ 138302, 10, -4 },
{ 138302, 10, -4 },
{ 130483, 10, -4 },
{ 130483, 10, -4 },
{ 120734, 10, -4 },
{ 116395, 10, -4 },
{ 120734, 10, -4 },
{ 106021, 10, -4 },
{ 115, 10, -1 },
{ 134679, 10, -4 },
{ 113107, 10, -4 },
{ 100088, 10, -4 },
{ 104607, 10, -4 },
{ 130388, 10, -4 },
{ 155574, 10, -4 },
{ 113147, 10, -4 },
{ 120823, 10, -4 },
{ 164584, 10, -4 },
{ 91824, 10, -4 },
{ 84453, 10, -4 },
{ 103379, 10, -4 },
{ 109042, 10, -4 },
{ 362, 10, -2 },
{ 162, 10, -2 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 138996, 10, -4 },
{ 140992, 10, -4 },
{ 144346, 10, -4 },
{ 127793, 10, -4 },
{ 135331, 10, -4 },
{ 147775, 10, -4 },
{ 117754, 10, -4 },
{ 140879, 10, -4 },
{ 107507, 10, -4 },
{ 107568, 10, -4 },
{ 167274, 10, -4 },
{ 17017, 10, -3 },
{ 161893, 10, -4 },
{ 92359, 10, -4 },
{ 85647, 10, -4 },
{ 9129, 10, -3 },
{ 79344, 10, -4 },
{ 80941, 10, -4 },
{ 89563, 10, -4 },
{ 97804, 10, -4 },
{ 106091, 10, -4 },
{ 108955, 10, -4 },
{ 11087, 10, -3 },
{ 103118, 10, -4 },
{ 107215, 10, -4 },
{ 343, 10, -2 },
{ 343, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 593, 10, -2 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
15,
15,
16,
16,
17,
18,
19,
20,
21,
22,
23,
25,
27,
34,
34,
35,
35,
36,
37
},
aid2 {
11,
18,
21,
17,
20,
19,
22,
23,
24,
25,
27,
24,
28,
28,
36,
37,
38,
39,
38,
39
}
}
}
}
}
},
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 { 946, 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 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 2
},
{
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 6
},
{
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 '00000371F07A3C004000000000000000000000000000000000003060
00000608000000014000001E04100800000C2CC1D806320782C004828802A1521072C208402020
000888984E88C80D272284B11E84302225D6158AA98790F0FF0EB0000108001840006000021000
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 "4-methylbenzenesulfonic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-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 "4-methylbenzenesulfonic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-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 "4-methylbenzenesulfonic
acid;N-[(7S)-1,2,3,10-tetramethoxy-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 "4-methylbenzenesulfonic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-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 "4-methylbenzenesulfonic
acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]hep
talen-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-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[
a]heptalen-7-yl]acetamide;tosylic acid"
},
{
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.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,
9)10/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);2-5H,1H3,(H,8,9,10)/t16-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JHEKJIZMMKURLU-NTISSMGPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "571.18760280"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H33NO9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "571.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)O.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 "CC1=CC=C(C=C1)S(=O)(=O)O.CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C
C=C(C(=O)C=C13)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 { 146, 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 "571.18760280"
}
},
count {
heavy-atom 40,
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 2,
tautomers -1
}
}
}