PC-Compounds ::= {
{
id {
id cid 59904664
},
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
},
element {
s,
f,
f,
f,
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,
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,
3,
4,
5,
5,
6,
7,
7,
8,
8,
9,
10,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
27,
28,
29,
29,
31,
31,
31,
32,
32,
32,
33,
33,
33,
35,
35,
35
},
aid2 {
6,
11,
12,
34,
34,
34,
34,
21,
32,
25,
26,
33,
30,
35,
27,
28,
14,
28,
41,
15,
17,
36,
16,
37,
38,
18,
39,
40,
20,
23,
19,
22,
20,
21,
24,
26,
25,
42,
27,
43,
29,
44,
26,
30,
31,
30,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
order {
single,
double,
double,
single,
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,
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
}
},
stereo {
tetrahedral {
center 14,
above 13,
top 15,
bottom 17,
below 36,
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
},
conformers {
{
x {
{ 9807, 10, -3 },
{ 116056, 10, -4 },
{ 111436, 10, -4 },
{ 102689, 10, -4 },
{ 53788, 10, -4 },
{ 89077, 10, -4 },
{ 70622, 10, -4 },
{ 22948, 10, -4 },
{ 27031, 10, -4 },
{ 70052, 10, -4 },
{ 102443, 10, -4 },
{ 93696, 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 },
{ 80793, 10, -4 },
{ 71408, 10, -4 },
{ 34866, 10, -4 },
{ 6008, 10, -3 },
{ 38802, 10, -4 },
{ 32697, 10, -4 },
{ 55741, 10, -4 },
{ 52926, 10, -4 },
{ 78863, 10, -4 },
{ 107063, 10, -4 },
{ 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 },
{ 75351, 10, -4 },
{ 83972, 10, -4 },
{ 82375, 10, -4 },
{ 14075, 10, -4 },
{ 18172, 10, -4 },
{ 25925, 10, -4 }
},
y {
{ -21139, 10, -4 },
{ -12392, 10, -4 },
{ -25759, 10, -4 },
{ -7773, 10, -4 },
{ -22731, 10, -4 },
{ -25513, 10, -4 },
{ -344, 10, -2 },
{ -592, 10, -3 },
{ 12084, 10, -4 },
{ 30308, 10, -4 },
{ -30132, 10, -4 },
{ -12146, 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 },
{ -19912, 10, -4 },
{ -24431, 10, -4 },
{ 587, 10, -3 },
{ 31055, 10, -4 },
{ -11372, 10, -4 },
{ -3695, 10, -4 },
{ 40065, 10, -4 },
{ -32694, 10, -4 },
{ -40065, 10, -4 },
{ -16766, 10, -4 },
{ -15476, 10, -4 },
{ 19033, 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 },
{ -13649, 10, -4 },
{ -21401, 10, -4 },
{ -17304, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
17,
17,
18,
18,
19,
20,
21,
22,
23,
24,
25,
27,
29
},
aid2 {
13,
20,
23,
19,
22,
21,
24,
26,
25,
27,
29,
26,
30,
30
}
}
}
}
}
},
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 { 104, 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 11
},
{
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 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 '00000371E07A3D804000000000000000000000000000000000003000
00000608000000010000001F04100000000C2CC19816320682C004028802A15210728208002020
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 "[(7S)-7-acetamido-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-b
enzo[a]heptalen-3-yl] trifluoromethanesulfonate"
},
{
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 "trifluoromethanesulfonic acid
[(7S)-7-acetamido-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-y
l] 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 "[(7S)-7-acetamido-1,2,10-trimethoxy-9-oxo-6,7-dihyd
ro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate"
},
{
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 "[(7S)-7-acetamido-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-b
enzo[a]heptalen-3-yl] trifluoromethanesulfonate"
},
{
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 "[(7S)-7-acetamido-1,2,10-trimethoxy-9-oxidanylidene-6,7-di
hydro-5H-benzo[a]heptalen-3-yl] tris(fluoranyl)methanesulfonate"
},
{
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 "trifluoromethanesulfonic acid
[(7S)-7-acetamido-9-keto-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-3-
yl] 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/C22H22F3NO8S/c1-11(27)26-15-7-5-12-9-18(34-35(29,
30)22(23,24)25)20(32-3)21(33-4)19(12)13-6-8-17(31-2)16(28)10-14(13)15/h6,8-10,
15H,5,7H2,1-4H3,(H,26,27)/t15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DVYHNCDRPNIZRH-HNNXBMFYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 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 "517.10182232"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H22F3NO8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "517.5"
},
{
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)OS(=O
)(=O)C(F)(F)F"
},
{
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)OC)OC)OC)O
S(=O)(=O)C(F)(F)F"
},
{
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 { 126, 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 "517.10182232"
}
},
count {
heavy-atom 35,
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
}
}
}