PC-Compounds ::= {
{
id {
id cid 6690
},
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
},
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,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
21,
21,
22,
22,
23,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34
},
aid2 {
17,
18,
23,
24,
7,
10,
35,
8,
9,
36,
9,
11,
10,
12,
15,
16,
13,
17,
14,
18,
19,
23,
20,
24,
19,
37,
20,
38,
21,
22,
39,
40,
25,
27,
26,
28,
25,
26,
29,
30,
31,
41,
32,
42,
33,
43,
34,
44,
33,
45,
34,
46,
47,
48
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 21695, 10, -4 },
{ 58179, 10, -4 },
{ 5752, 10, -3 },
{ 22354, 10, -4 },
{ 31277, 10, -4 },
{ 48597, 10, -4 },
{ 39937, 10, -4 },
{ 39937, 10, -4 },
{ 48597, 10, -4 },
{ 31277, 10, -4 },
{ 39776, 10, -4 },
{ 40098, 10, -4 },
{ 48757, 10, -4 },
{ 31117, 10, -4 },
{ 57697, 10, -4 },
{ 22177, 10, -4 },
{ 30257, 10, -4 },
{ 49617, 10, -4 },
{ 57778, 10, -4 },
{ 22096, 10, -4 },
{ 3009, 10, -3 },
{ 49784, 10, -4 },
{ 4884, 10, -3 },
{ 31034, 10, -4 },
{ 39444, 10, -4 },
{ 4043, 10, -3 },
{ 20174, 10, -4 },
{ 597, 10, -2 },
{ 39531, 10, -4 },
{ 40343, 10, -4 },
{ 2, 10, 0 },
{ 59874, 10, -4 },
{ 29744, 10, -4 },
{ 5013, 10, -3 },
{ 25907, 10, -4 },
{ 53967, 10, -4 },
{ 6303, 10, -3 },
{ 16844, 10, -4 },
{ 63159, 10, -4 },
{ 16715, 10, -4 },
{ 14866, 10, -4 },
{ 65008, 10, -4 },
{ 44912, 10, -4 },
{ 34962, 10, -4 },
{ 14595, 10, -4 },
{ 65279, 10, -4 },
{ 2972, 10, -3 },
{ 50154, 10, -4 }
},
y {
{ 20455, 10, -4 },
{ -20455, 10, -4 },
{ 41509, 10, -4 },
{ -41509, 10, -4 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 20415, 10, -4 },
{ -20415, 10, -4 },
{ 25693, 10, -4 },
{ -25693, 10, -4 },
{ 10068, 10, -4 },
{ -10068, 10, -4 },
{ 25621, 10, -4 },
{ -25621, 10, -4 },
{ 20484, 10, -4 },
{ -20484, 10, -4 },
{ 3647, 10, -3 },
{ -3647, 10, -3 },
{ 36542, 10, -4 },
{ -36542, 10, -4 },
{ 41967, 10, -4 },
{ -41967, 10, -4 },
{ 41893, 10, -4 },
{ -41893, 10, -4 },
{ 53268, 10, -4 },
{ -53268, 10, -4 },
{ 53193, 10, -4 },
{ -53193, 10, -4 },
{ 58919, 10, -4 },
{ -58919, 10, -4 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ 6907, 10, -4 },
{ -6907, 10, -4 },
{ 23564, 10, -4 },
{ -23564, 10, -4 },
{ 3869, 10, -3 },
{ -3869, 10, -3 },
{ 56348, 10, -4 },
{ -56348, 10, -4 },
{ 56231, 10, -4 },
{ -56231, 10, -4 },
{ 65119, 10, -4 },
{ -65119, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
18,
21,
21,
22,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32
},
aid2 {
7,
10,
8,
9,
9,
11,
10,
12,
15,
16,
13,
17,
14,
18,
19,
23,
20,
24,
19,
20,
21,
22,
25,
27,
26,
28,
25,
26,
29,
30,
31,
32,
33,
34,
33,
34
}
}
}
}
}
},
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 { 857, 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 '00000371C07B38000000000000000000000000000000000000003C60
C1830000000000F15400001E00100000000C0C81980030C082C000008802A45240008200002502
000888010074C808607AC09591942188609000C8C9C71D89C09E88000040001200209000048000
240040000000000000'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 "2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,
26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,
27-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 "2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,
26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,
27-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 "2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16
),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-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 "2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,
26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,
27-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 "2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,
26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,
27-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 "2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,
26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,
27-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/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25
)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h
1-12,29-30H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UHOKSCJSTAHBSO-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 { 49, 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 "442.09535693"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H14N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(
=O)C7=CC=CC=C7C6=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(
=O)C7=CC=CC=C7C6=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 "442.09535693"
}
},
count {
heavy-atom 34,
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
}
}
}