PC-Compounds ::= {
{
id {
id cid 29924574
},
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 9,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
7,
7,
8,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
20,
20,
20,
23,
23,
23,
24,
25,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
4,
5,
11,
15,
3,
6,
16,
20,
24,
27,
25,
28,
21,
15,
19,
21,
21,
22,
34,
22,
24,
22,
25,
16,
17,
18,
29,
19,
30,
31,
23,
32,
33,
35,
36,
37,
26,
26,
38,
39,
40,
41,
42,
43,
44
},
order {
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 6,
bottom 16,
below -1,
parity clockwise,
type tetrahedral
},
planar {
left 11,
ltop -1,
lbottom 1,
right 21,
rtop 9,
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 {
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 94282, 10, -4 },
{ 84282, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 109157, 10, -4 },
{ 113142, 10, -4 },
{ 63301, 10, -4 },
{ 120823, 10, -4 },
{ 129292, 10, -4 },
{ 127023, 10, -4 },
{ 31951, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 }
},
y {
{ 0, 10, 0 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -866, 10, -3 },
{ 866, 10, -3 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ 15, 10, -1 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ -3, 10, 0 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 0, 10, 0 },
{ 3, 10, 0 },
{ 19, 10, -2 },
{ 181, 10, -2 },
{ 262, 10, -2 },
{ -23923, 10, -4 },
{ -30826, 10, -4 },
{ -112, 10, -2 },
{ -35369, 10, -4 },
{ -331, 10, -2 },
{ -24631, 10, -4 },
{ 131, 10, -2 },
{ 5369, 10, -4 },
{ 31, 10, -2 },
{ -5369, 10, -4 },
{ 35369, 10, -4 },
{ 331, 10, -2 },
{ 24631, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
10,
10,
11,
13,
13,
14,
14,
15,
16,
17,
18,
24,
25
},
aid2 {
3,
15,
19,
21,
22,
24,
22,
25,
16,
17,
18,
19,
26,
26
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 645, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E073B8006000000000000000000000000000000000002C58
0000000000000001E000001E04104000000800E1D2063F9596C81402A00030676470CAD8793122
A009D83C3E6C998C2DE2C4F9D98424286B800EC8E8261000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(4,6-dimethoxypyrimidin-2-yl)-N
'-[[3-[(R)-ethoxysulfinyl]-2-pyridyl]sulfonyl]carbamimidate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(4,6-dimethoxy-2-pyrimidinyl)-N
'-[[3-[(R)-ethoxysulfinyl]-2-pyridinyl]sulfonyl]carbamimidate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(4,6-dimethoxypyrimidin-2-yl)-N'-[3-[
(R)-ethoxysulfinyl]pyridin-2-yl]sulfonylcarbamimidate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(4,6-dimethoxypyrimidin-2-yl)-N
'-[3-[(R)-ethoxysulfinyl]pyridin-2-yl]sulfonylcarbamimidate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(4,6-dimethoxypyrimidin-2-yl)-N
'-[3-[(R)-ethoxysulfinyl]pyridin-2-yl]sulfonyl-carbamimidate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(4,6-dimethoxypyrimidin-2-yl)-N
'-[[3-[(R)-ethoxysulfinyl]-2-pyridyl]sulfonyl]carbamimidate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C14H17N5O7S2/c1-4-26-27(21)9-6-5-7-15-12(9)28(22,
23)19-14(20)18-13-16-10(24-2)8-11(17-13)25-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,2
0)/p-1/t27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "URJYLLNGWZHWIC-HHHXNRCGSA-M"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 22, 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 "2019.06.18"
},
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 "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOS(=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 "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCO[S@@](=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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 193, 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 "430.04911521"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}