PC-Compounds ::= {
{
id {
id cid 19792050
},
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,
60,
61,
62,
63
},
element {
s,
o,
o,
n,
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,
h,
h,
h,
h,
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,
1,
1,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
16,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
35
},
aid2 {
2,
3,
6,
32,
15,
16,
46,
15,
17,
18,
50,
17,
22,
10,
34,
11,
34,
11,
63,
13,
17,
36,
37,
19,
38,
39,
15,
18,
22,
20,
40,
41,
42,
43,
28,
44,
45,
23,
24,
25,
26,
27,
47,
26,
48,
27,
49,
29,
30,
51,
52,
53,
54,
55,
31,
34,
33,
56,
35,
57,
58,
59,
60,
35,
61,
62
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
60,
61,
62,
63
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 55116, 10, -4 },
{ 47026, 10, -4 },
{ 61808, 10, -4 },
{ 56808, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 123923, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 132583, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 119248, 10, -4 },
{ 111278, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 119938, 10, -4 },
{ 127908, 10, -4 },
{ 66592, 10, -4 },
{ 89282, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 77331, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 135683, 10, -4 },
{ 137953, 10, -4 },
{ 129483, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 51541, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 67974, 10, -4 }
},
y {
{ 41682, 10, -4 },
{ 50342, 10, -4 },
{ 33022, 10, -4 },
{ 6682, 10, -4 },
{ 6682, 10, -4 },
{ 36682, 10, -4 },
{ 21682, 10, -4 },
{ -34251, 10, -4 },
{ -48263, 10, -4 },
{ -41682, 10, -4 },
{ -50342, 10, -4 },
{ 6682, 10, -4 },
{ 11682, 10, -4 },
{ 21682, 10, -4 },
{ 11682, 10, -4 },
{ -3318, 10, -4 },
{ 11682, 10, -4 },
{ 26682, 10, -4 },
{ 6682, 10, -4 },
{ -8318, 10, -4 },
{ -18318, 10, -4 },
{ 26682, 10, -4 },
{ -18318, 10, -4 },
{ -3318, 10, -4 },
{ -23318, 10, -4 },
{ -23318, 10, -4 },
{ -8318, 10, -4 },
{ 11682, 10, -4 },
{ -33318, 10, -4 },
{ -18318, 10, -4 },
{ -38318, 10, -4 },
{ 46682, 10, -4 },
{ -23318, 10, -4 },
{ -38318, 10, -4 },
{ -33318, 10, -4 },
{ 1933, 10, -4 },
{ 1933, 10, -4 },
{ 16432, 10, -4 },
{ 16432, 10, -4 },
{ -9144, 10, -4 },
{ -2241, 10, -4 },
{ 27759, 10, -4 },
{ 20856, 10, -4 },
{ 1933, 10, -4 },
{ 1933, 10, -4 },
{ 9782, 10, -4 },
{ 32882, 10, -4 },
{ -21418, 10, -4 },
{ 2882, 10, -4 },
{ 39782, 10, -4 },
{ -29518, 10, -4 },
{ -5218, 10, -4 },
{ 6313, 10, -4 },
{ 14782, 10, -4 },
{ 17051, 10, -4 },
{ -12118, 10, -4 },
{ -44518, 10, -4 },
{ 52051, 10, -4 },
{ 49782, 10, -4 },
{ 41313, 10, -4 },
{ -20218, 10, -4 },
{ -36418, 10, -4 },
{ -41034, 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
},
aid1 {
5,
5,
7,
7,
8,
8,
9,
9,
10,
14,
14,
20,
20,
21,
21,
23,
24,
25,
25,
29,
30,
31,
33
},
aid2 {
15,
17,
17,
22,
10,
34,
11,
34,
11,
15,
22,
23,
24,
26,
27,
26,
27,
29,
30,
31,
33,
35,
35
}
}
}
}
}
},
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 { 728, 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 9
},
{
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 3
},
{
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 11
},
{
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 '00000371E07BF0004000000000000000000000000001600000003C60
8000000000000001F400001C04184000000C00C11B04BFB096CA1002A2023267647082802B3100
A01DF8A03844988828A2C0D951842408688002C888271080C00EC0000000001000008000000000
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-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methy
lamino]pyrimidin-5-yl]methyl]methanesulfonamide"
},
{
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-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methy
lamino]-5-pyrimidinyl]methyl]methanesulfonamide"
},
{
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-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)pheny
l]phenyl]methylamino]pyrimidin-5-yl]methyl]methanesulfonamide"
},
{
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-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methy
lamino]pyrimidin-5-yl]methyl]methanesulfonamide"
},
{
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-[[2-butyl-4-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phen
yl]methylamino]pyrimidin-5-yl]methyl]methanesulfonamide"
},
{
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-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]amino
]pyrimidin-5-yl]methyl]methanesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H28N8O2S/c1-3-4-9-22-25-15-19(16-27-35(2,33)34
)23(28-22)26-14-17-10-12-18(13-11-17)20-7-5-6-8-21(20)24-29-31-32-30-24/h5-8,1
0-13,15,27H,3-4,9,14,16H2,1-2H3,(H,25,26,28)(H,29,30,31,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UYVDKRCCZYRBHL-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 { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "492.20559334"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H28N8O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "492.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CNS(
=O)(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CNS(
=O)(=O)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 { 147, 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 "492.20559334"
}
},
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
}
}
}