PC-Compounds ::= {
{
id {
id cid 70286590
},
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
7,
7,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
31,
31,
32,
36,
36,
36,
38,
38,
38,
39,
39,
39,
40,
41,
42,
43,
43,
43,
44,
44,
44
},
aid2 {
3,
4,
23,
24,
5,
6,
13,
25,
35,
39,
33,
40,
43,
41,
44,
21,
30,
53,
25,
32,
33,
62,
30,
34,
30,
35,
34,
36,
64,
33,
37,
65,
34,
35,
37,
40,
37,
41,
22,
26,
45,
27,
46,
47,
25,
28,
29,
48,
49,
50,
51,
52,
54,
55,
56,
31,
57,
58,
59,
60,
32,
61,
63,
38,
66,
67,
68,
69,
70,
71,
72,
73,
42,
42,
74,
75,
76,
77,
78,
79,
80
},
order {
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 11,
top 22,
bottom 26,
below 45,
parity any,
type tetrahedral
}
},
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 21025, 10, -4 },
{ 42955, 10, -4 },
{ 19289, 10, -4 },
{ 22762, 10, -4 },
{ 52351, 10, -4 },
{ 33557, 10, -4 },
{ 50159, 10, -4 },
{ 6265, 10, -3 },
{ 86179, 10, -4 },
{ 92194, 10, -4 },
{ 32839, 10, -4 },
{ 48194, 10, -4 },
{ 46375, 10, -4 },
{ 50159, 10, -4 },
{ 41499, 10, -4 },
{ 6748, 10, -3 },
{ 59642, 10, -4 },
{ 5882, 10, -3 },
{ 72911, 10, -4 },
{ 75918, 10, -4 },
{ 32839, 10, -4 },
{ 24179, 10, -4 },
{ 30873, 10, -4 },
{ 11177, 10, -4 },
{ 39534, 10, -4 },
{ 41499, 10, -4 },
{ 24179, 10, -4 },
{ 30873, 10, -4 },
{ 475, 10, -3 },
{ 41499, 10, -4 },
{ 39534, 10, -4 },
{ 48194, 10, -4 },
{ 56222, 10, -4 },
{ 5882, 10, -3 },
{ 50159, 10, -4 },
{ 7614, 10, -3 },
{ 69491, 10, -4 },
{ 848, 10, -2 },
{ 5882, 10, -3 },
{ 82759, 10, -4 },
{ 85767, 10, -4 },
{ 89187, 10, -4 },
{ 96027, 10, -4 },
{ 102042, 10, -4 },
{ 38208, 10, -4 },
{ 18073, 10, -4 },
{ 22058, 10, -4 },
{ 5808, 10, -4 },
{ 13298, 10, -4 },
{ 44599, 10, -4 },
{ 46868, 10, -4 },
{ 38399, 10, -4 },
{ 2747, 10, -3 },
{ 30379, 10, -4 },
{ 24179, 10, -4 },
{ 17979, 10, -4 },
{ 25504, 10, -4 },
{ 9499, 10, -4 },
{ 765, 10, -4 },
{ 0, 10, 0 },
{ 39534, 10, -4 },
{ 4239, 10, -3 },
{ 53563, 10, -4 },
{ 6748, 10, -3 },
{ 55657, 10, -4 },
{ 72155, 10, -4 },
{ 80125, 10, -4 },
{ 879, 10, -2 },
{ 9017, 10, -3 },
{ 817, 10, -2 },
{ 5572, 10, -3 },
{ 64189, 10, -4 },
{ 6192, 10, -3 },
{ 95292, 10, -4 },
{ 94951, 10, -4 },
{ 102133, 10, -4 },
{ 97104, 10, -4 },
{ 100966, 10, -4 },
{ 108148, 10, -4 },
{ 103119, 10, -4 }
},
y {
{ 633, 10, -2 },
{ 5064, 10, -3 },
{ 73148, 10, -4 },
{ 53451, 10, -4 },
{ 5406, 10, -3 },
{ 47219, 10, -4 },
{ 116606, 10, -4 },
{ 47166, 10, -4 },
{ 7842, 10, -4 },
{ 41957, 10, -4 },
{ 146606, 10, -4 },
{ 65036, 10, -4 },
{ 41243, 10, -4 },
{ 146606, 10, -4 },
{ 131606, 10, -4 },
{ 146606, 10, -4 },
{ 30109, 10, -4 },
{ 131606, 10, -4 },
{ 18976, 10, -4 },
{ 36033, 10, -4 },
{ 156606, 10, -4 },
{ 161606, 10, -4 },
{ 65036, 10, -4 },
{ 61564, 10, -4 },
{ 60036, 10, -4 },
{ 161606, 10, -4 },
{ 171606, 10, -4 },
{ 75036, 10, -4 },
{ 69225, 10, -4 },
{ 141606, 10, -4 },
{ 80036, 10, -4 },
{ 75036, 10, -4 },
{ 39506, 10, -4 },
{ 141606, 10, -4 },
{ 126606, 10, -4 },
{ 141606, 10, -4 },
{ 28373, 10, -4 },
{ 146606, 10, -4 },
{ 111606, 10, -4 },
{ 17239, 10, -4 },
{ 34297, 10, -4 },
{ 249, 10, -2 },
{ 6106, 10, -4 },
{ 40221, 10, -4 },
{ 153506, 10, -4 },
{ 162682, 10, -4 },
{ 15578, 10, -3 },
{ 58464, 10, -4 },
{ 55738, 10, -4 },
{ 156236, 10, -4 },
{ 164706, 10, -4 },
{ 166975, 10, -4 },
{ 143506, 10, -4 },
{ 171606, 10, -4 },
{ 177806, 10, -4 },
{ 171606, 10, -4 },
{ 78136, 10, -4 },
{ 7321, 10, -3 },
{ 73974, 10, -4 },
{ 6524, 10, -3 },
{ 86236, 10, -4 },
{ 36493, 10, -4 },
{ 78136, 10, -4 },
{ 152806, 10, -4 },
{ 2536, 10, -3 },
{ 136856, 10, -4 },
{ 136856, 10, -4 },
{ 141236, 10, -4 },
{ 149706, 10, -4 },
{ 151975, 10, -4 },
{ 106236, 10, -4 },
{ 108506, 10, -4 },
{ 116975, 10, -4 },
{ 23823, 10, -4 },
{ 0, 10, 0 },
{ 5029, 10, -4 },
{ 12212, 10, -4 },
{ 34115, 10, -4 },
{ 39144, 10, -4 },
{ 46326, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
14,
14,
15,
15,
18,
18,
19,
19,
20,
20,
21,
23,
23,
28,
31,
40,
41
},
aid2 {
25,
32,
30,
34,
30,
35,
34,
35,
37,
40,
37,
41,
26,
25,
28,
31,
32,
42,
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 914, 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 16
},
{
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 4
},
{
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 13
},
{
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 '00000371F07BFC006000000000000000000000000000000000002C58
B000000000000001F800001E04104000000828C5D206BF9596C8140AA80030677470CAD839312A
B009D8BC3E6C988C2DE2E4F9D98424286B910EE8E8261000000000000000000000000000000000
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 "1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyri
dyl)sulfonyl]urea;N4-ethyl-6-methoxy-N2-sec-butyl-1,3,5-triazine-2,4-diamine"
},
{
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 "N2-butan-2-yl-N4-ethyl-6-methoxy-1,3,5-triazine-2,4-diamin
e;1-(4,6-dimethoxy-2-pyrimidinyl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea"
},
{
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-N-butan-2-yl-4-N-ethyl-6-methoxy-1,3,5-tri
azine-2,4-diamine;1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-
yl)sulfonylurea"
},
{
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-N-butan-2-yl-4-N-ethyl-6-methoxy-1,3,5-triazine-2,4-diam
ine;1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonylurea"
},
{
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 "N2-butan-2-yl-N4-ethyl-6-methoxy-1,3,5-triazine-2,4-diamin
e;1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonyl-urea"
},
{
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 "1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-esyl-2-pyridyl)sulfo
nyl]urea;ethyl-[4-methoxy-6-(sec-butylamino)-s-triazin-2-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H17N5O7S2.C10H19N5O/c1-4-27(21,22)9-6-5-7-15-1
2(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3;1-5-7(3)12-9-13-8(11-6-
2)14-10(15-9)16-4/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20);7H,5-6H2,1-4H3,(H2,11,12
,13,14,15)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NQOQQHVFGGSBEE-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "656.21590049"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H36N10O8S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "656.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)NC1=NC(=NC(=N1)NCC)OC.CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(
=O)NC(=O)NC2=NC(=CC(=N2)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)NC1=NC(=NC(=N1)NCC)OC.CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(
=O)NC(=O)NC2=NC(=CC(=N2)OC)OC"
},
{
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 { 255, 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 "656.21590049"
}
},
count {
heavy-atom 44,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}