PC-Compounds ::= {
{
id {
id cid 1789058
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
12,
12,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
25
},
aid2 {
13,
14,
24,
25,
11,
14,
26,
9,
15,
27,
7,
8,
9,
10,
11,
12,
18,
14,
13,
16,
17,
13,
19,
20,
28,
29,
21,
30,
21,
31,
22,
32,
23,
35,
24,
33,
34,
36,
23,
37,
38,
39,
40,
41,
42,
43
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
35,
36,
37,
38,
39,
40,
41,
42,
43
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 55442, 10, -4 },
{ 20116, 10, -4 },
{ 64501, 10, -4 },
{ 37782, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 465, 10, -2 },
{ 55321, 10, -4 },
{ 64421, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 5548, 10, -3 },
{ 37667, 10, -4 },
{ 63903, 10, -4 },
{ 72814, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 28949, 10, -4 },
{ 72558, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 28834, 10, -4 },
{ 2, 10, 0 },
{ 69882, 10, -4 },
{ 32449, 10, -4 },
{ 43784, 10, -4 },
{ 3972, 10, -3 },
{ 63857, 10, -4 },
{ 7828, 10, -3 },
{ 29132, 10, -4 },
{ 22831, 10, -4 },
{ 26896, 10, -4 },
{ 29132, 10, -4 },
{ 77865, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 34951, 10, -4 },
{ 30886, 10, -4 },
{ 262, 10, -2 },
{ 19929, 10, -4 },
{ 13801, 10, -4 }
},
y {
{ -42556, 10, -4 },
{ 13137, 10, -4 },
{ 32556, 10, -4 },
{ -2071, 10, -4 },
{ 2759, 10, -4 },
{ -12556, 10, -4 },
{ -17556, 10, -4 },
{ -17556, 10, -4 },
{ -2141, 10, -4 },
{ -27556, 10, -4 },
{ -12487, 10, -4 },
{ -27556, 10, -4 },
{ -32556, 10, -4 },
{ 3137, 10, -4 },
{ 12758, 10, -4 },
{ -32525, 10, -4 },
{ -1777, 10, -3 },
{ -12209, 10, -4 },
{ -32902, 10, -4 },
{ 17658, 10, -4 },
{ -27683, 10, -4 },
{ -17348, 10, -4 },
{ -27764, 10, -4 },
{ 27657, 10, -4 },
{ 42556, 10, -4 },
{ 1008, 10, -4 },
{ -403, 10, -4 },
{ 11752, 10, -4 },
{ 18608, 10, -4 },
{ -38725, 10, -4 },
{ -14843, 10, -4 },
{ -601, 10, -3 },
{ 18664, 10, -4 },
{ 11807, 10, -4 },
{ -39102, 10, -4 },
{ -30888, 10, -4 },
{ -14227, 10, -4 },
{ -30885, 10, -4 },
{ 26651, 10, -4 },
{ 33507, 10, -4 },
{ 42627, 10, -4 },
{ 48755, 10, -4 },
{ 42484, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
7,
7,
8,
8,
9,
10,
11,
12,
16,
17,
18,
19,
22
},
aid2 {
11,
14,
7,
9,
10,
11,
12,
18,
14,
16,
17,
19,
21,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 586, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B30000000000000000000000000000000000000003060
C1000000000000C14000001E00100000000C0CE1980632C082C004008802A55250008200002502
000888818864C8086032C095B1942108629400C8C9871C88C08E80000040001200008000048000
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "16-(3-methoxypropylamino)-14-azatetracyclo[7.7.1.02,7.013,
17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "16-(3-methoxypropylamino)-14-azatetracyclo[7.7.1.02,7.013,
17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "16-(3-methoxypropylamino)-14-azatetracyclo[7.7.1.02,7
.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "16-(3-methoxypropylamino)-14-azatetracyclo[7.7.1.02,7.013,
17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "16-(3-methoxypropylamino)-14-azatetracyclo[7.7.1.02,7.013,
17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "16-(3-methoxypropylamino)-14-azatetracyclo[7.7.1.02,7.013,
17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H18N2O3/c1-25-11-5-10-21-18-17-12-6-2-3-7-13(1
2)19(23)14-8-4-9-15(16(14)17)22-20(18)24/h2-4,6-9,21H,5,10-11H2,1H3,(H,22,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SGAPBLVHCYMHCF-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 24, 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 "334.13174244"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H18N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COCCCNC1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)NC1=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COCCCNC1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)NC1=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 674, 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 "334.13174244"
}
},
count {
heavy-atom 25,
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
}
}
}