PC-Compounds ::= {
{
id {
id cid 9566953
},
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
},
element {
s,
s,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
13,
13,
14,
14,
15,
15,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25
},
aid2 {
9,
16,
21,
25,
11,
12,
11,
12,
13,
16,
34,
35,
8,
16,
20,
10,
11,
26,
12,
27,
28,
14,
15,
17,
29,
18,
30,
19,
31,
19,
32,
33,
21,
23,
22,
24,
36,
37,
38,
39,
25,
40,
41
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 10,
bottom 11,
below 26,
parity any,
type tetrahedral
},
planar {
left 7,
ltop -1,
lbottom 8,
right 16,
rtop 1,
rbottom 6,
parity same,
type planar
},
planar {
left 8,
ltop -1,
lbottom 7,
right 20,
rtop 21,
rbottom 23,
parity same,
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
},
conformers {
{
x {
{ 33566, 10, -4 },
{ 29013, 10, -4 },
{ 26843, 10, -4 },
{ 62045, 10, -4 },
{ 44444, 10, -4 },
{ 47579, 10, -4 },
{ 31756, 10, -4 },
{ 35823, 10, -4 },
{ 39444, 10, -4 },
{ 49444, 10, -4 },
{ 36354, 10, -4 },
{ 52534, 10, -4 },
{ 44444, 10, -4 },
{ 53104, 10, -4 },
{ 35784, 10, -4 },
{ 37634, 10, -4 },
{ 53104, 10, -4 },
{ 35784, 10, -4 },
{ 44444, 10, -4 },
{ 29945, 10, -4 },
{ 34013, 10, -4 },
{ 43794, 10, -4 },
{ 2, 10, 0 },
{ 44839, 10, -4 },
{ 35704, 10, -4 },
{ 3332, 10, -3 },
{ 55509, 10, -4 },
{ 48796, 10, -4 },
{ 58474, 10, -4 },
{ 30414, 10, -4 },
{ 58474, 10, -4 },
{ 30414, 10, -4 },
{ 44444, 10, -4 },
{ 501, 10, -2 },
{ 51223, 10, -4 },
{ 48402, 10, -4 },
{ 19352, 10, -4 },
{ 13834, 10, -4 },
{ 20648, 10, -4 },
{ 50209, 10, -4 },
{ 34415, 10, -4 }
},
y {
{ -31, 10, -2 },
{ 49147, 10, -4 },
{ -23791, 10, -4 },
{ -23791, 10, -4 },
{ -26578, 10, -4 },
{ 7081, 10, -4 },
{ 14126, 10, -4 },
{ 23261, 10, -4 },
{ -1119, 10, -3 },
{ -1119, 10, -3 },
{ -20701, 10, -4 },
{ -20701, 10, -4 },
{ -36578, 10, -4 },
{ -41578, 10, -4 },
{ -41578, 10, -4 },
{ 6036, 10, -4 },
{ -51578, 10, -4 },
{ -51578, 10, -4 },
{ -56578, 10, -4 },
{ 31351, 10, -4 },
{ 40487, 10, -4 },
{ 42566, 10, -4 },
{ 30306, 10, -4 },
{ 52511, 10, -4 },
{ 56578, 10, -4 },
{ -1216, 10, -3 },
{ -9901, 10, -4 },
{ -5024, 10, -4 },
{ -38478, 10, -4 },
{ -38478, 10, -4 },
{ -54678, 10, -4 },
{ -54678, 10, -4 },
{ -62778, 10, -4 },
{ 12745, 10, -4 },
{ 2065, 10, -4 },
{ 38417, 10, -4 },
{ 36472, 10, -4 },
{ 29658, 10, -4 },
{ 2414, 10, -3 },
{ 55611, 10, -4 },
{ 62643, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
9,
13,
13,
14,
15,
17,
18,
21,
22,
24
},
aid2 {
21,
25,
1,
14,
15,
17,
18,
19,
19,
22,
24,
25
}
}
}
}
}
},
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 { 587, 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 6
},
{
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 5
},
{
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 '00000371E07BB0006000000000000000000000000001624000003000
0000000000000001C000001E0418000000080885D000B3C183400008AC0125727000830080610A
104888193064980820B2E09191842008608420E8C8071500000000000000000000000000000000
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 "2-(2,5-dioxo-1-phenyl-pyrrolidin-3-yl)-3-[(E)-1-(2-thienyl
)ethylideneamino]isothiourea"
},
{
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'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioic
acid (2,5-dioxo-1-phenyl-3-pyrrolidinyl) ester"
},
{
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 "(2,5-dioxo-1-phenylpyrrolidin-3-yl)
N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate"
},
{
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 "(2,5-dioxo-1-phenylpyrrolidin-3-yl) N
'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate"
},
{
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 "[2,5-bis(oxidanylidene)-1-phenyl-pyrrolidin-3-yl] N
'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate"
},
{
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-(2,5-diketo-1-phenyl-pyrrolidin-3-yl)-3-[(E)-1-(2-thieny
l)ethylideneamino]isothiourea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H16N4O2S2/c1-11(13-8-5-9-24-13)19-20-17(18)25-
14-10-15(22)21(16(14)23)12-6-3-2-4-7-12/h2-9,14H,10H2,1H3,(H2,18,20)/b19-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PQOSJXZNDUUZQP-YBFXNURJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "372.07146811"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H16N4O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=NN=C(N)SC1CC(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CS3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C(=N\N=C(/N)\SC1CC(=O)N(C1=O)C2=CC=CC=C2)/C3=CC=CS3"
},
{
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 { 142, 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 "372.07146811"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}