PC-Compounds ::= {
{
id {
id cid 4640649
},
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,
56,
57,
58,
59
},
element {
s,
f,
o,
n,
n,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
6,
7,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
15,
16,
17,
18,
18,
19,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
29,
29,
30,
30,
30,
31,
31,
32,
32,
34,
35,
35,
35
},
aid2 {
20,
27,
33,
28,
6,
15,
20,
14,
15,
14,
8,
16,
40,
17,
19,
20,
28,
29,
53,
12,
13,
36,
37,
14,
38,
39,
16,
17,
18,
21,
22,
19,
23,
24,
41,
42,
43,
44,
45,
46,
25,
47,
26,
48,
26,
49,
50,
28,
51,
52,
31,
32,
33,
34,
35,
33,
54,
34,
55,
56,
57,
58,
59
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 89363, 10, -4 },
{ 89363, 10, -4 },
{ 89363, 10, -4 },
{ 80703, 10, -4 },
{ 7124, 10, -3 },
{ 7124, 10, -3 },
{ 25016, 10, -4 },
{ 25016, 10, -4 },
{ 98023, 10, -4 },
{ 106683, 10, -4 },
{ 50404, 10, -4 },
{ 55404, 10, -4 },
{ 40404, 10, -4 },
{ 65404, 10, -4 },
{ 80703, 10, -4 },
{ 34526, 10, -4 },
{ 34526, 10, -4 },
{ 89363, 10, -4 },
{ 98023, 10, -4 },
{ 89363, 10, -4 },
{ 37617, 10, -4 },
{ 37617, 10, -4 },
{ 89202, 10, -4 },
{ 107123, 10, -4 },
{ 98183, 10, -4 },
{ 107203, 10, -4 },
{ 98023, 10, -4 },
{ 98023, 10, -4 },
{ 106683, 10, -4 },
{ 106683, 10, -4 },
{ 98023, 10, -4 },
{ 115344, 10, -4 },
{ 98023, 10, -4 },
{ 115344, 10, -4 },
{ 106683, 10, -4 },
{ 49328, 10, -4 },
{ 5623, 10, -3 },
{ 56481, 10, -4 },
{ 49578, 10, -4 },
{ 2, 10, 0 },
{ 43513, 10, -4 },
{ 39532, 10, -4 },
{ 3172, 10, -3 },
{ 3172, 10, -3 },
{ 39532, 10, -4 },
{ 43513, 10, -4 },
{ 83797, 10, -4 },
{ 112456, 10, -4 },
{ 98159, 10, -4 },
{ 112585, 10, -4 },
{ 104129, 10, -4 },
{ 100144, 10, -4 },
{ 112053, 10, -4 },
{ 92654, 10, -4 },
{ 120713, 10, -4 },
{ 120713, 10, -4 },
{ 100483, 10, -4 },
{ 106683, 10, -4 },
{ 112883, 10, -4 }
},
y {
{ 7154, 10, -4 },
{ -42846, 10, -4 },
{ -12846, 10, -4 },
{ 22154, 10, -4 },
{ 35201, 10, -4 },
{ 19106, 10, -4 },
{ 23493, 10, -4 },
{ 13493, 10, -4 },
{ 22154, 10, -4 },
{ -12846, 10, -4 },
{ 18493, 10, -4 },
{ 27154, 10, -4 },
{ 18493, 10, -4 },
{ 27154, 10, -4 },
{ 32154, 10, -4 },
{ 26584, 10, -4 },
{ 10403, 10, -4 },
{ 37154, 10, -4 },
{ 32154, 10, -4 },
{ 17154, 10, -4 },
{ 36094, 10, -4 },
{ 893, 10, -4 },
{ 47569, 10, -4 },
{ 37222, 10, -4 },
{ 52846, 10, -4 },
{ 47638, 10, -4 },
{ 2154, 10, -4 },
{ -7846, 10, -4 },
{ -22846, 10, -4 },
{ -42846, 10, -4 },
{ -27846, 10, -4 },
{ -27846, 10, -4 },
{ -37846, 10, -4 },
{ -37846, 10, -4 },
{ -52846, 10, -4 },
{ 12388, 10, -4 },
{ 16373, 10, -4 },
{ 3326, 10, -3 },
{ 29274, 10, -4 },
{ 27138, 10, -4 },
{ 34178, 10, -4 },
{ 41991, 10, -4 },
{ 3801, 10, -3 },
{ -1023, 10, -4 },
{ -5004, 10, -4 },
{ 2809, 10, -4 },
{ 50606, 10, -4 },
{ 3406, 10, -3 },
{ 59046, 10, -4 },
{ 50717, 10, -4 },
{ 1077, 10, -4 },
{ 798, 10, -3 },
{ -9746, 10, -4 },
{ -24746, 10, -4 },
{ -24746, 10, -4 },
{ -40946, 10, -4 },
{ -52846, 10, -4 },
{ -59046, 10, -4 },
{ -52846, 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
},
aid1 {
4,
4,
4,
5,
5,
6,
7,
7,
8,
9,
9,
13,
13,
15,
18,
18,
19,
23,
24,
25,
29,
29,
30,
30,
31,
32
},
aid2 {
6,
15,
20,
14,
15,
14,
8,
16,
17,
19,
20,
16,
17,
18,
19,
23,
24,
25,
26,
26,
31,
32,
33,
34,
33,
34
}
}
}
}
}
},
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 { 734, 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 7
},
{
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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BA100400000000000000000000000000162C000003C60
80000000000058B1FC00001F04180000000C0885DF08B3F0FEEB1008AA032772740092D42B6102
B01DB9203064988828A2C0D9D184A408689C02C8C8271080000E08000000000200001000000000
040000000000000000'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 "2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triaz
olo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(3-fluoro-4-methyl-phenyl)acetamide"
},
{
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 "2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triaz
olo[1,5-c]quinazolin-5-yl]thio]-N-(3-fluoro-4-methylphenyl)acetamide"
},
{
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 "2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,
4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)a
cetamide"
},
{
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 "2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triaz
olo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide"
},
{
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 "2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triaz
olo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(3-fluoranyl-4-methyl-phenyl)ethanamide"
},
{
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 "2-[[2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-[1,2,4]triaz
olo[1,5-c]quinazolin-5-yl]thio]-N-(3-fluoro-4-methyl-phenyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H24FN7OS/c1-14-8-9-17(12-20(14)26)27-23(34)13-
35-25-28-21-7-5-4-6-19(21)24-29-22(32-33(24)25)11-10-18-15(2)30-31-16(18)3/h4-
9,12H,10-11,13H2,1-3H3,(H,27,34)(H,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QAJFPPXXVZWNQN-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 { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "489.17470775"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H24FN7OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "489.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)NC(=O)CSC2=NC3=CC=CC=C3C4=NC(=NN42)CCC5=C(N
N=C5C)C)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)NC(=O)CSC2=NC3=CC=CC=C3C4=NC(=NN42)CCC5=C(N
N=C5C)C)F"
},
{
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 { 126, 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 "489.17470775"
}
},
count {
heavy-atom 35,
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
}
}
}