PC-Compounds ::= {
{
id {
id cid 51380908
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 7,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
18,
18,
19,
19,
19,
20,
20,
21,
24,
25,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
3,
4,
15,
16,
5,
6,
11,
17,
22,
24,
27,
25,
28,
17,
21,
22,
22,
23,
37,
23,
24,
23,
25,
17,
18,
19,
29,
30,
20,
31,
32,
33,
34,
21,
35,
36,
26,
26,
38,
39,
40,
41,
42,
43,
44
},
order {
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop -1,
lbottom 2,
right 22,
rtop 7,
rbottom 12,
parity any,
type planar
}
},
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
},
conformers {
{
x {
{ 36276, 10, -4 },
{ 58205, 10, -4 },
{ 34539, 10, -4 },
{ 38013, 10, -4 },
{ 67601, 10, -4 },
{ 48807, 10, -4 },
{ 779, 10, -2 },
{ 101429, 10, -4 },
{ 107445, 10, -4 },
{ 63444, 10, -4 },
{ 61626, 10, -4 },
{ 74893, 10, -4 },
{ 88161, 10, -4 },
{ 91169, 10, -4 },
{ 46124, 10, -4 },
{ 26428, 10, -4 },
{ 54784, 10, -4 },
{ 46124, 10, -4 },
{ 2, 10, 0 },
{ 54784, 10, -4 },
{ 63444, 10, -4 },
{ 71473, 10, -4 },
{ 84741, 10, -4 },
{ 98009, 10, -4 },
{ 101017, 10, -4 },
{ 104437, 10, -4 },
{ 111277, 10, -4 },
{ 117293, 10, -4 },
{ 21058, 10, -4 },
{ 28548, 10, -4 },
{ 40754, 10, -4 },
{ 2475, 10, -3 },
{ 16015, 10, -4 },
{ 1525, 10, -3 },
{ 54784, 10, -4 },
{ 68814, 10, -4 },
{ 70908, 10, -4 },
{ 110543, 10, -4 },
{ 110201, 10, -4 },
{ 117383, 10, -4 },
{ 112354, 10, -4 },
{ 116216, 10, -4 },
{ 123399, 10, -4 },
{ 118369, 10, -4 }
},
y {
{ 20229, 10, -4 },
{ 7569, 10, -4 },
{ 30077, 10, -4 },
{ 1038, 10, -3 },
{ 10989, 10, -4 },
{ 4148, 10, -4 },
{ 4095, 10, -4 },
{ -35229, 10, -4 },
{ -1114, 10, -4 },
{ 21965, 10, -4 },
{ -1828, 10, -4 },
{ -12962, 10, -4 },
{ -24095, 10, -4 },
{ -7038, 10, -4 },
{ 21965, 10, -4 },
{ 18493, 10, -4 },
{ 16965, 10, -4 },
{ 31965, 10, -4 },
{ 26154, 10, -4 },
{ 36965, 10, -4 },
{ 31965, 10, -4 },
{ -3565, 10, -4 },
{ -14699, 10, -4 },
{ -25832, 10, -4 },
{ -8774, 10, -4 },
{ -18171, 10, -4 },
{ -36965, 10, -4 },
{ -2851, 10, -4 },
{ 15393, 10, -4 },
{ 12667, 10, -4 },
{ 35065, 10, -4 },
{ 30139, 10, -4 },
{ 30903, 10, -4 },
{ 22168, 10, -4 },
{ 43165, 10, -4 },
{ 35065, 10, -4 },
{ -17712, 10, -4 },
{ -19248, 10, -4 },
{ -43071, 10, -4 },
{ -38042, 10, -4 },
{ -3086, 10, -3 },
{ -8956, 10, -4 },
{ -3927, 10, -4 },
{ 3255, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
13,
13,
14,
14,
15,
15,
18,
20,
24,
25
},
aid2 {
17,
21,
22,
23,
24,
23,
25,
17,
18,
20,
21,
26,
26
}
}
}
}
}
},
charge -1,
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 { 735, 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 11
},
{
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 1
},
{
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 8
},
{
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 '00000371E073B8006000000000000000000000000000000000002C58
0000000000000001E000001E04104000000800C5D206BF9596C8140AA00030676470CAD839312A
B009D83C3E6C998C2DE2E4F9D98424286B800EE8E8261000000000000000000000000000000000
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 "N-(4,6-dimethoxypyrimidin-2-yl)-N
'-[(3-ethylsulfonyl-2-pyridyl)sulfonyl]carbamimidate"
},
{
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 "N-(4,6-dimethoxy-2-pyrimidinyl)-N
'-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]carbamimidate"
},
{
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 "N-(4,6-dimethoxypyrimidin-2-yl)-N'-(3-e
thylsulfonylpyridin-2-yl)sulfonylcarbamimidate"
},
{
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 "N-(4,6-dimethoxypyrimidin-2-yl)-N
'-(3-ethylsulfonylpyridin-2-yl)sulfonylcarbamimidate"
},
{
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 "N-(4,6-dimethoxypyrimidin-2-yl)-N
'-(3-ethylsulfonylpyridin-2-yl)sulfonyl-carbamimidate"
},
{
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 "N-(4,6-dimethoxypyrimidin-2-yl)-N
'-[(3-esyl-2-pyridyl)sulfonyl]carbamimidate"
},
{
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/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,
24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,2
0)/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MEFOUWRMVYJCQC-UHFFFAOYSA-M"
},
{
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 "430.04911521"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H16N5O7S2-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "430.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)N=C(NC2=NC(=CC(=N2)OC)OC)
[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)N=C(NC2=NC(=CC(=N2)OC)OC)
[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 { 19, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "430.04911521"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}