PC-Compounds ::= {
{
id {
id cid 44120504
},
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
},
element {
s,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19
},
aid2 {
6,
8,
12,
4,
12,
27,
14,
18,
19,
7,
9,
11,
20,
21,
10,
12,
10,
22,
23,
24,
25,
26,
14,
16,
17,
15,
28,
29,
30,
18,
31,
19,
32,
33,
34
},
order {
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop -1,
lbottom 3,
right 14,
rtop 13,
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,
32,
33,
34
},
conformers {
{
x {
{ 37891, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 40981, 10, -4 },
{ 35103, 10, -4 },
{ 45981, 10, -4 },
{ 50981, 10, -4 },
{ 54071, 10, -4 },
{ 3917, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 29963, 10, -4 },
{ 30796, 10, -4 },
{ 54625, 10, -4 },
{ 59967, 10, -4 },
{ 44834, 10, -4 },
{ 41692, 10, -4 },
{ 33506, 10, -4 },
{ 31951, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 }
},
y {
{ 19571, 10, -4 },
{ -1307, 10, -4 },
{ -1307, 10, -4 },
{ -11307, 10, -4 },
{ -46307, 10, -4 },
{ 29081, 10, -4 },
{ 37172, 10, -4 },
{ 13693, 10, -4 },
{ 29081, 10, -4 },
{ 19571, 10, -4 },
{ 46307, 10, -4 },
{ 3693, 10, -4 },
{ -26307, 10, -4 },
{ -16307, 10, -4 },
{ -11307, 10, -4 },
{ -31307, 10, -4 },
{ -31307, 10, -4 },
{ -41307, 10, -4 },
{ -41307, 10, -4 },
{ 40639, 10, -4 },
{ 32712, 10, -4 },
{ 34097, 10, -4 },
{ 17655, 10, -4 },
{ 43785, 10, -4 },
{ 51971, 10, -4 },
{ 48829, 10, -4 },
{ 1793, 10, -4 },
{ -5938, 10, -4 },
{ -8207, 10, -4 },
{ -16676, 10, -4 },
{ -28207, 10, -4 },
{ -28207, 10, -4 },
{ -44407, 10, -4 },
{ -44407, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
6,
8,
9,
13,
13,
16,
17
},
aid2 {
6,
8,
18,
19,
9,
10,
10,
16,
17,
18,
19
}
}
}
}
}
},
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 { 34, 10, 1 }
},
{
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 1
},
{
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 4
},
{
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 '00000371C07320004000000000000000000000000001200000002C00
0000000000000001E000001E04180000000C08C1DA043E81926A1008AC03317754009380A0350A
305AD8393864D80820F2E09591842108608800E8C9871888008A00000000000000000000000000
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 "5-ethyl-N-[(E)-1-(4-pyridyl)ethylideneamino]thiophene-2-ca
rboxamide"
},
{
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 "5-ethyl-N-[(E)-1-pyridin-4-ylethylideneamino]-2-thiophenec
arboxamide"
},
{
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 "5-ethyl-N-[(E)-1-pyridin-4-ylethylideneamino
]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 "5-ethyl-N-[(E)-1-pyridin-4-ylethylideneamino]thiophene-2-c
arboxamide"
},
{
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 "5-ethyl-N-[(E)-1-pyridin-4-ylethylideneamino]thiophene-2-c
arboxamide"
},
{
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 "5-ethyl-N-[(E)-1-(4-pyridyl)ethylideneamino]thiophene-2-ca
rboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H15N3OS/c1-3-12-4-5-13(19-12)14(18)17-16-10(2)
11-6-8-15-9-7-11/h4-9H,3H2,1-2H3,(H,17,18)/b16-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BPGMVKJSODHBDI-MHWRWJLKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "273.09358328"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H15N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "273.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=CC=C(S1)C(=O)NN=C(C)C2=CC=NC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1=CC=C(S1)C(=O)N/N=C(\C)/C2=CC=NC=C2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 826, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "273.09358328"
}
},
count {
heavy-atom 19,
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
}
}
}