PC-Compounds ::= {
{
id {
id cid 54679388
},
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
},
element {
s,
o,
o,
o,
n,
n,
n,
n,
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,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
15,
16,
16,
19,
19,
19,
19,
20,
20,
20,
23,
23,
23
},
aid2 {
21,
22,
15,
33,
17,
18,
14,
17,
32,
18,
21,
34,
8,
21,
22,
10,
11,
24,
25,
12,
26,
27,
13,
28,
29,
14,
30,
31,
14,
15,
16,
17,
18,
20,
22,
35,
36,
23,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
double,
double,
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,
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,
35,
36,
37,
38,
39,
40,
41
},
conformers {
{
x {
{ 82347, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 90437, 10, -4 },
{ 97128, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 96196, 10, -4 },
{ 106141, 10, -4 },
{ 81301, 10, -4 },
{ 92128, 10, -4 },
{ 110208, 10, -4 },
{ 17909, 10, -4 },
{ 13891, 10, -4 },
{ 13891, 10, -4 },
{ 17909, 10, -4 },
{ 33107, 10, -4 },
{ 25124, 10, -4 },
{ 25124, 10, -4 },
{ 33107, 10, -4 },
{ 4666, 10, -3 },
{ 41291, 10, -4 },
{ 72641, 10, -4 },
{ 96628, 10, -4 },
{ 9018, 10, -3 },
{ 105708, 10, -4 },
{ 112157, 10, -4 },
{ 115872, 10, -4 },
{ 11273, 10, -3 },
{ 104544, 10, -4 }
},
y {
{ 7375, 10, -4 },
{ 743, 10, -3 },
{ -2257, 10, -3 },
{ 743, 10, -3 },
{ -2257, 10, -3 },
{ -757, 10, -3 },
{ -6638, 10, -4 },
{ 794, 10, -4 },
{ -7362, 10, -4 },
{ -17778, 10, -4 },
{ -2224, 10, -4 },
{ -22917, 10, -4 },
{ -757, 10, -3 },
{ -1757, 10, -3 },
{ -257, 10, -3 },
{ -757, 10, -3 },
{ -1757, 10, -3 },
{ -257, 10, -3 },
{ 1859, 10, -3 },
{ 19635, 10, -4 },
{ -257, 10, -3 },
{ 9454, 10, -4 },
{ 2877, 10, -3 },
{ -1525, 10, -4 },
{ -8423, 10, -4 },
{ -16718, 10, -4 },
{ -23615, 10, -4 },
{ 2474, 10, -4 },
{ 2567, 10, -4 },
{ -27707, 10, -4 },
{ -27615, 10, -4 },
{ -2877, 10, -3 },
{ 1053, 10, -3 },
{ -1377, 10, -3 },
{ 24774, 10, -4 },
{ 20089, 10, -4 },
{ 1345, 10, -3 },
{ 18135, 10, -4 },
{ 26248, 10, -4 },
{ 34434, 10, -4 },
{ 31292, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
7,
7,
8,
13,
13,
15,
16
},
aid2 {
21,
22,
14,
17,
8,
21,
22,
14,
15,
16,
17
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 587, 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 3
},
{
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 4
},
{
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 '00000371E073B0004000000000000000000000000001600000002040
00000000000000818000001E04180800000C0C81C200031002C00208AE02057070009000826020
1915080130004888040A28C800045000149D0288910390C0200000000000000000000000000000
000000000000000000'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 "4-hydroxy-2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-5,6,7,8
-tetrahydro-1H-quinoline-3-carboxamide"
},
{
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 "4-hydroxy-2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-5,6,7,8
-tetrahydro-1H-quinoline-3-carboxamide"
},
{
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 "4-hydroxy-2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-
5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide"
},
{
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 "4-hydroxy-2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-5,6,7,8
-tetrahydro-1H-quinoline-3-carboxamide"
},
{
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 "4-oxidanyl-2-oxidanylidene-N-(5-propyl-1,3,4-thiadiazol-2-
yl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide"
},
{
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 "4-hydroxy-2-keto-N-(5-propyl-1,3,4-thiadiazol-2-yl)-5,6,7,
8-tetrahydro-1H-quinoline-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H18N4O3S/c1-2-5-10-18-19-15(23-10)17-14(22)11-
12(20)8-6-3-4-7-9(8)16-13(11)21/h2-7H2,1H3,(H2,16,20,21)(H,17,19,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YHEMAOCAJNDGGV-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 { 19, 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 "334.10996162"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H18N4O3S"
},
{
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 "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1=NN=C(S1)NC(=O)C2=C(C3=C(CCCC3)NC2=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1=NN=C(S1)NC(=O)C2=C(C3=C(CCCC3)NC2=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 132, 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 "334.10996162"
}
},
count {
heavy-atom 23,
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
}
}
}