PC-Compounds ::= {
{
id {
id cid 16024962
},
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
},
element {
s,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
13,
15,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25
},
aid2 {
16,
17,
11,
18,
12,
18,
14,
7,
14,
16,
10,
16,
17,
17,
19,
30,
10,
13,
14,
15,
12,
13,
15,
26,
27,
28,
29,
20,
22,
21,
31,
23,
25,
24,
32,
24,
33,
34,
35,
36,
37
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 4761, 10, -3 },
{ 34519, 10, -4 },
{ 2, 10, 0 },
{ 62838, 10, -4 },
{ 54178, 10, -4 },
{ 36857, 10, -4 },
{ 61548, 10, -4 },
{ 62497, 10, -4 },
{ 45518, 10, -4 },
{ 36857, 10, -4 },
{ 36698, 10, -4 },
{ 27677, 10, -4 },
{ 45678, 10, -4 },
{ 54178, 10, -4 },
{ 27757, 10, -4 },
{ 45518, 10, -4 },
{ 57497, 10, -4 },
{ 2422, 10, -3 },
{ 57497, 10, -4 },
{ 62497, 10, -4 },
{ 57497, 10, -4 },
{ 47497, 10, -4 },
{ 47497, 10, -4 },
{ 42497, 10, -4 },
{ 62497, 10, -4 },
{ 51083, 10, -4 },
{ 22424, 10, -4 },
{ 18324, 10, -4 },
{ 25507, 10, -4 },
{ 68697, 10, -4 },
{ 68697, 10, -4 },
{ 44397, 10, -4 },
{ 44397, 10, -4 },
{ 36297, 10, -4 },
{ 67866, 10, -4 },
{ 65597, 10, -4 },
{ 57128, 10, -4 }
},
y {
{ 6138, 10, -4 },
{ -49396, 10, -4 },
{ -41014, 10, -4 },
{ -23581, 10, -4 },
{ -8581, 10, -4 },
{ -8581, 10, -4 },
{ -191, 10, -3 },
{ 15828, 10, -4 },
{ -23581, 10, -4 },
{ -18581, 10, -4 },
{ -39273, 10, -4 },
{ -34065, 10, -4 },
{ -33996, 10, -4 },
{ -18581, 10, -4 },
{ -23649, 10, -4 },
{ -3581, 10, -4 },
{ 7168, 10, -4 },
{ -50469, 10, -4 },
{ 24489, 10, -4 },
{ 33149, 10, -4 },
{ 41809, 10, -4 },
{ 24489, 10, -4 },
{ 41809, 10, -4 },
{ 33149, 10, -4 },
{ 50469, 10, -4 },
{ -37033, 10, -4 },
{ -20487, 10, -4 },
{ -52387, 10, -4 },
{ -56534, 10, -4 },
{ 15828, 10, -4 },
{ 33149, 10, -4 },
{ 19119, 10, -4 },
{ 47178, 10, -4 },
{ 33149, 10, -4 },
{ 47369, 10, -4 },
{ 55839, 10, -4 },
{ 53569, 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
},
aid1 {
1,
1,
5,
5,
5,
6,
6,
7,
9,
9,
9,
10,
11,
11,
12,
19,
19,
20,
21,
22,
23
},
aid2 {
16,
17,
7,
14,
16,
10,
16,
17,
10,
13,
14,
15,
12,
13,
15,
20,
22,
21,
23,
24,
24
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 639, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 2
},
{
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 '00000371C07BB0004000000000000000000000000001220000003060
80000000000048814000001E04180000000C0C81980333CE82C00408A802255274009218016522
001B880106ECC81D263AC4FD9BA431AA66D0194EE9C7BADC13CE20400142000240004080028400
048000000000000000'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 "5-(3-methylanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracy
clo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one"
},
{
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 "5-(3-methylanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracy
clo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one"
},
{
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 "5-(3-methylanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracy
clo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentae
n-8-one"
},
{
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 "5-(3-methylanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracy
clo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one"
},
{
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 "5-[(3-methylphenyl)amino]-12,14-dioxa-4-thia-2,6,7-triazat
etracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one"
},
{
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 "5-(m-toluidino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[
7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H12N4O3S/c1-9-3-2-4-10(5-9)18-16-20-21-15(22)1
1-6-13-14(24-8-23-13)7-12(11)19-17(21)25-16/h2-7H,8H2,1H3,(H,18,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WCVGZALCFVHUDZ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "352.06301143"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H12N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "352.4"
},
{
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(=CC=C1)NC2=NN3C(=O)C4=CC5=C(C=C4N=C3S2)OCO5"
},
{
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(=CC=C1)NC2=NN3C(=O)C4=CC5=C(C=C4N=C3S2)OCO5"
},
{
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 { 101, 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 "352.06301143"
}
},
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
}
}
}