PC-Compounds ::= {
{
id {
id cid 25237301
},
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
},
element {
s,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
13,
14,
14,
15,
15,
15,
16,
17,
17,
18
},
aid2 {
7,
13,
12,
4,
12,
24,
10,
16,
18,
7,
8,
11,
12,
13,
19,
10,
14,
16,
15,
20,
21,
22,
23,
17,
25,
26,
27,
28,
29,
18,
30,
31
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop -1,
lbottom 3,
right 10,
rtop 9,
rbottom 15,
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
},
conformers {
{
x {
{ 54071, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 37891, 10, -4 },
{ 45981, 10, -4 },
{ 40981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2838, 10, -3 },
{ 45981, 10, -4 },
{ 50981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 37336, 10, -4 },
{ 26464, 10, -4 },
{ 22484, 10, -4 },
{ 30296, 10, -4 },
{ 54625, 10, -4 },
{ 31951, 10, -4 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 28184, 10, -4 },
{ 7306, 10, -4 },
{ 7306, 10, -4 },
{ -2694, 10, -4 },
{ -32694, 10, -4 },
{ 28184, 10, -4 },
{ 22306, 10, -4 },
{ 37694, 10, -4 },
{ -17694, 10, -4 },
{ -7694, 10, -4 },
{ 25094, 10, -4 },
{ 12306, 10, -4 },
{ 37694, 10, -4 },
{ -22694, 10, -4 },
{ -2694, 10, -4 },
{ -22694, 10, -4 },
{ -32694, 10, -4 },
{ -37694, 10, -4 },
{ 4271, 10, -3 },
{ 3099, 10, -3 },
{ 23178, 10, -4 },
{ 19197, 10, -4 },
{ 4271, 10, -3 },
{ 10406, 10, -4 },
{ -19594, 10, -4 },
{ 2675, 10, -4 },
{ 406, 10, -4 },
{ -8064, 10, -4 },
{ -19594, 10, -4 },
{ -35794, 10, -4 },
{ -43894, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
6,
6,
8,
9,
9,
14,
17
},
aid2 {
7,
13,
16,
18,
7,
8,
13,
14,
16,
17,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 332, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371C07320004000000000000000000000000001200000002C00
0000000000000001E000001E04180000000C08C5DA04BE81926A1008AC03317754009380A0350A
305AD8393864D80820F2E09591842108608800E8C9071800000E00000000000000000000000000
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 "3-methyl-N-[(E)-1-(3-pyridyl)ethylideneamino]thiophene-2-c
arboxamide"
},
{
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 "3-methyl-N-[(E)-1-(3-pyridinyl)ethylideneamino]-2-thiophen
ecarboxamide"
},
{
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 "3-methyl-N-[(E)-1-pyridin-3-ylethylideneamin
o]thiophene-2-carboxamide"
},
{
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 "3-methyl-N-[(E)-1-pyridin-3-ylethylideneamino]thiophene-2-
carboxamide"
},
{
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 "3-methyl-N-[(E)-1-pyridin-3-ylethylideneamino]thiophene-2-
carboxamide"
},
{
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 "3-methyl-N-[(E)-1-(3-pyridyl)ethylideneamino]thiophene-2-c
arboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H13N3OS/c1-9-5-7-18-12(9)13(17)16-15-10(2)11-4
-3-6-14-8-11/h3-8H,1-2H3,(H,16,17)/b15-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RFKQFMTXGRAMIT-XNTDXEJSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "259.07793322"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H13N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "259.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(SC=C1)C(=O)NN=C(C)C2=CN=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(SC=C1)C(=O)N/N=C(\C)/C2=CN=CC=C2"
},
{
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 { 826, 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 "259.07793322"
}
},
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
}
}
}