PC-Compounds ::= {
{
id {
id cid 16025807
},
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,
49,
50,
51,
52,
53,
54,
55
},
element {
s,
o,
o,
o,
n,
n,
n,
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,
h,
h,
h,
h,
h,
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,
7,
7,
8,
8,
9,
9,
9,
10,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
24,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
11,
20,
28,
31,
18,
25,
6,
10,
11,
18,
33,
10,
12,
11,
12,
17,
25,
40,
15,
13,
23,
24,
16,
19,
26,
18,
34,
21,
27,
19,
22,
35,
25,
36,
37,
22,
38,
39,
29,
41,
30,
42,
43,
44,
45,
46,
47,
48,
29,
30,
49,
50,
32,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 10592, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 90084, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 90084, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 9592, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 9201, 10, -3 },
{ 9201, 10, -3 },
{ 40611, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 49272, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -0, 10, 0 },
{ 45, 10, -1 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 15, 10, -1 },
{ 11953, 10, -4 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ -45, 10, -1 },
{ 28047, 10, -4 },
{ -5, 10, 0 },
{ -3, 10, 0 },
{ 2, 10, 0 },
{ -35, 10, -1 },
{ -5, 10, -1 },
{ -45, 10, -1 },
{ -35, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ -15, 10, -1 },
{ -5, 10, 0 },
{ -6, 10, 0 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 6059, 10, -4 },
{ 3394, 10, -3 },
{ -319, 10, -2 },
{ 826, 10, -4 },
{ -6077, 10, -4 },
{ -481, 10, -2 },
{ -319, 10, -2 },
{ -169, 10, -2 },
{ 188, 10, -2 },
{ 431, 10, -2 },
{ -44631, 10, -4 },
{ -531, 10, -2 },
{ -55369, 10, -4 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 },
{ 269, 10, -2 },
{ 512, 10, -2 },
{ 53923, 10, -4 },
{ 60826, 10, -4 },
{ 65369, 10, -4 },
{ 631, 10, -2 },
{ 54631, 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,
5,
6,
7,
7,
8,
8,
10,
13,
13,
14,
14,
15,
16,
17,
17,
21,
23,
24,
28,
28
},
aid2 {
6,
10,
11,
18,
10,
12,
11,
12,
15,
23,
24,
16,
19,
18,
21,
19,
22,
22,
29,
30,
29,
30
}
}
}
}
}
},
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 { 818, 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 5
},
{
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 7
},
{
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 '00000371E07BB0004000000000000000000000000001000000003060
80000000000040014000001E04180000000C0CA5D802B3C682E20408A802277274008218016122
101FA800266CD88C26A2C4B19B863828E4D411C8E84790D0800EA8000040001000005000008000
200000000000000000'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 "N-(3,4-dimethylphenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyr
azolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide"
},
{
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 "N-(3,4-dimethylphenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyr
azolo[1,5-a][1,3,5]triazin-4-yl]thio]acetamide"
},
{
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 "N-(3,4-dimethylphenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo
-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide"
},
{
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 "N-(3,4-dimethylphenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyr
azolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide"
},
{
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 "N-(3,4-dimethylphenyl)-2-[[2-(4-ethoxyphenyl)-7-oxidanylid
ene-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]ethanamide"
},
{
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 "N-(3,4-dimethylphenyl)-2-[(7-keto-2-p-phenetyl-6H-pyrazolo
[1,5-a][1,3,5]triazin-4-yl)thio]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H23N5O3S/c1-4-31-18-9-6-16(7-10-18)22-25-19-12
-20(29)27-28(19)23(26-22)32-13-21(30)24-17-8-5-14(2)15(3)11-17/h5-12H,4,13H2,1
-3H3,(H,24,30)(H,27,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DWZXUQHXRSARDI-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 { 35, 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 "449.15216079"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H23N5O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "449.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1=CC=C(C=C1)C2=NC3=CC(=O)NN3C(=N2)SCC(=O)NC4=CC(=C(C=C
4)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1=CC=C(C=C1)C2=NC3=CC(=O)NN3C(=N2)SCC(=O)NC4=CC(=C(C=C
4)C)C"
},
{
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 { 121, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "449.15216079"
}
},
count {
heavy-atom 32,
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
}
}
}