PC-Compounds ::= {
{
id {
id cid 9554614
},
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
},
element {
s,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
16,
16,
17,
17,
18
},
aid2 {
14,
18,
13,
6,
29,
7,
13,
23,
15,
27,
28,
15,
9,
10,
11,
12,
15,
11,
19,
12,
20,
21,
22,
14,
16,
17,
24,
18,
25,
26
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 3,
right 15,
rtop 8,
rbottom 5,
parity opposite,
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
},
conformers {
{
x {
{ 3675, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2057, 10, -3 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 14674, 10, -4 },
{ 20016, 10, -4 },
{ 37304, 10, -4 },
{ 45981, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ -34734, 10, -4 },
{ -13856, 10, -4 },
{ 41144, 10, -4 },
{ -13856, 10, -4 },
{ 31144, 10, -4 },
{ 31144, 10, -4 },
{ -3856, 10, -4 },
{ 16144, 10, -4 },
{ 1144, 10, -4 },
{ 1144, 10, -4 },
{ 11144, 10, -4 },
{ 11144, 10, -4 },
{ -18856, 10, -4 },
{ -28856, 10, -4 },
{ 26144, 10, -4 },
{ -34734, 10, -4 },
{ -44244, 10, -4 },
{ -44244, 10, -4 },
{ -1956, 10, -4 },
{ -1956, 10, -4 },
{ 14244, 10, -4 },
{ 14244, 10, -4 },
{ -16956, 10, -4 },
{ -32818, 10, -4 },
{ -4926, 10, -3 },
{ -4926, 10, -3 },
{ 37344, 10, -4 },
{ 28044, 10, -4 },
{ 44244, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
8,
9,
10,
14,
16,
17
},
aid2 {
14,
18,
9,
10,
11,
12,
11,
12,
16,
17,
18
}
}
}
}
}
},
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 { 327, 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 4
},
{
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 3
},
{
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 '00000371C07330004000000000000000000000000001200000003000
0000000000000001C000001E04140800000C0885D800B1C182D00008AC0227727000830080250A
104888192064D80820B2E09591842108609400E8C9871880000E08000000000000001000000000
000000000000000000'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-[4-[(Z)-N
'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide"
},
{
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-[4-[(Z)-amino(hydroxyimino)methyl]phenyl]-2-thiophenecar
boxamide"
},
{
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-[4-[(Z)-N'-hydroxycarbamimidoy
l]phenyl]thiophene-2-carboxamide"
},
{
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-[4-[(Z)-N
'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide"
},
{
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-[4-[(Z)-N
'-oxidanylcarbamimidoyl]phenyl]thiophene-2-carboxamide"
},
{
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-[4-[(Z)-aminocarbohydroximoyl]phenyl]thiophene-2-carboxa
mide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C12H11N3O2S/c13-11(15-17)8-3-5-9(6-4-8)14-12(16)1
0-2-1-7-18-10/h1-7,17H,(H2,13,15)(H,14,16)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SQQUHJREVOAAOE-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 { 19, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "261.05719778"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C12H11N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "261.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CSC(=C1)C(=O)NC2=CC=C(C=C2)C(=NO)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CSC(=C1)C(=O)NC2=CC=C(C=C2)/C(=N/O)/N"
},
{
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 { 116, 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 "261.05719778"
}
},
count {
heavy-atom 18,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}