PC-Compounds ::= {
{
id {
id cid 6325610
},
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
},
element {
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
15,
16,
17,
17,
18,
18,
19,
20,
23,
23,
23,
24,
24,
24
},
aid2 {
19,
20,
21,
22,
13,
15,
27,
14,
16,
28,
9,
11,
13,
10,
12,
14,
12,
15,
11,
16,
19,
20,
17,
18,
25,
26,
21,
23,
22,
24,
21,
22,
29,
30,
31,
32,
33,
34
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 20158, 10, -4 },
{ 72882, 10, -4 },
{ 2, 10, 0 },
{ 7304, 10, -3 },
{ 56561, 10, -4 },
{ 36479, 10, -4 },
{ 4652, 10, -3 },
{ 4652, 10, -3 },
{ 5518, 10, -3 },
{ 3786, 10, -3 },
{ 3786, 10, -3 },
{ 5518, 10, -3 },
{ 46681, 10, -4 },
{ 46359, 10, -4 },
{ 6136, 10, -3 },
{ 3168, 10, -3 },
{ 377, 10, -2 },
{ 5534, 10, -3 },
{ 2876, 10, -3 },
{ 6428, 10, -3 },
{ 2868, 10, -3 },
{ 64361, 10, -4 },
{ 37739, 10, -4 },
{ 55301, 10, -4 },
{ 67538, 10, -4 },
{ 25502, 10, -4 },
{ 59421, 10, -4 },
{ 33619, 10, -4 },
{ 43939, 10, -4 },
{ 37763, 10, -4 },
{ 31539, 10, -4 },
{ 49101, 10, -4 },
{ 55277, 10, -4 },
{ 61501, 10, -4 }
},
y {
{ 4969, 10, -4 },
{ -4969, 10, -4 },
{ 25451, 10, -4 },
{ -25451, 10, -4 },
{ 21486, 10, -4 },
{ -21486, 10, -4 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 20415, 10, -4 },
{ -20415, 10, -4 },
{ 12784, 10, -4 },
{ -12784, 10, -4 },
{ 25693, 10, -4 },
{ -25693, 10, -4 },
{ 10068, 10, -4 },
{ -10068, 10, -4 },
{ 20484, 10, -4 },
{ -20484, 10, -4 },
{ 35692, 10, -4 },
{ -35692, 10, -4 },
{ 12266, 10, -4 },
{ -12266, 10, -4 },
{ 26988, 10, -4 },
{ -26988, 10, -4 },
{ 35669, 10, -4 },
{ 41892, 10, -4 },
{ 35716, 10, -4 },
{ -35669, 10, -4 },
{ -41892, 10, -4 },
{ -35716, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
17,
18,
19,
20
},
aid2 {
13,
15,
14,
16,
9,
11,
13,
10,
12,
14,
12,
15,
11,
16,
19,
20,
17,
18,
21,
22,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 984, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 0
},
{
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 "2021.10.14"
},
value binary '00000371C07B38000000000000000000000000000001020000002040
80000000000040800000001E00100000000C0CC18004020002C000008802845640008000002000
000008810800480800120080000400000080000881431889800000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18
]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18
]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.0
13,17.09,18]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,1
5,16-tetrone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18
]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18
]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "6,14-dimethyl-4,12-diazapentacyclo[8.6.1.12,5.013,17.09,18
]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-diquinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23
)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XUMBMVFBXHLACL-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -12, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.06405680"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H10N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 923, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.06405680"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}