PC-Compounds ::= {
{
id {
id cid 6902581
},
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
},
element {
s,
n,
n,
n,
n,
c,
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,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23
},
aid2 {
8,
9,
3,
6,
8,
16,
8,
15,
17,
22,
7,
9,
10,
11,
24,
12,
25,
13,
26,
14,
27,
14,
28,
29,
19,
31,
32,
17,
30,
18,
20,
33,
23,
34,
21,
35,
22,
36,
37,
38,
39
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 3,
ltop -1,
lbottom 2,
right 16,
rtop 17,
rbottom 30,
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
},
conformers {
{
x {
{ 78564, 10, -4 },
{ 65474, 10, -4 },
{ 55963, 10, -4 },
{ 62686, 10, -4 },
{ 36942, 10, -4 },
{ 73564, 10, -4 },
{ 73564, 10, -4 },
{ 68564, 10, -4 },
{ 81654, 10, -4 },
{ 64904, 10, -4 },
{ 82224, 10, -4 },
{ 64904, 10, -4 },
{ 82224, 10, -4 },
{ 73564, 10, -4 },
{ 66753, 10, -4 },
{ 48532, 10, -4 },
{ 39021, 10, -4 },
{ 3159, 10, -3 },
{ 60876, 10, -4 },
{ 22079, 10, -4 },
{ 2, 10, 0 },
{ 27431, 10, -4 },
{ 64943, 10, -4 },
{ 87551, 10, -4 },
{ 59534, 10, -4 },
{ 87594, 10, -4 },
{ 59534, 10, -4 },
{ 87594, 10, -4 },
{ 73564, 10, -4 },
{ 49821, 10, -4 },
{ 71893, 10, -4 },
{ 7106, 10, -3 },
{ 32879, 10, -4 },
{ 5471, 10, -3 },
{ 17472, 10, -4 },
{ 14103, 10, -4 },
{ 26142, 10, -4 },
{ 71109, 10, -4 },
{ 61299, 10, -4 }
},
y {
{ 5469, 10, -4 },
{ -4042, 10, -4 },
{ -7132, 10, -4 },
{ 13559, 10, -4 },
{ -13312, 10, -4 },
{ -992, 10, -3 },
{ -1992, 10, -3 },
{ 5469, 10, -4 },
{ -4042, 10, -4 },
{ -2492, 10, -3 },
{ -2492, 10, -3 },
{ -3492, 10, -3 },
{ -3492, 10, -3 },
{ -3992, 10, -3 },
{ 22694, 10, -4 },
{ -441, 10, -4 },
{ -3531, 10, -4 },
{ 316, 10, -3 },
{ 30784, 10, -4 },
{ 7, 10, -3 },
{ -9711, 10, -4 },
{ -16403, 10, -4 },
{ 3992, 10, -3 },
{ -5958, 10, -4 },
{ -2182, 10, -3 },
{ -2182, 10, -3 },
{ -3802, 10, -3 },
{ -3802, 10, -3 },
{ -4612, 10, -3 },
{ 5624, 10, -4 },
{ 19227, 10, -4 },
{ 27154, 10, -4 },
{ 9225, 10, -4 },
{ 30136, 10, -4 },
{ 4219, 10, -4 },
{ -11627, 10, -4 },
{ -22467, 10, -4 },
{ 40568, 10, -4 },
{ 44936, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
5,
5,
6,
7,
7,
10,
11,
12,
13,
17,
18,
20,
21
},
aid2 {
8,
9,
6,
8,
17,
22,
9,
10,
11,
12,
13,
14,
14,
18,
20,
21,
22
}
}
}
}
}
},
charge 0,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 491, 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 0
},
{
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 '00000371E07B80004000000000000000000000000001000000003C40
0000000000000001C000001C04080000000C08C55E04BD8092081008A003346764009290217102
2019D8203864980820E2C09991842008608800C8C8071080000E00000000000000000000000000
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 "(E)-N-allyl-4-phenyl-3-[(E)-2-pyridylmethyleneamino]thiazo
l-2-imine"
},
{
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 "(E)-4-phenyl-N-prop-2-enyl-3-[(E)-2-pyridinylmethylideneam
ino]-2-thiazolimine"
},
{
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 "(E)-4-phenyl-N-prop-2-enyl-3-[(E)-pyr
idin-2-ylmethylideneamino]-1,3-thiazol-2-imine"
},
{
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 "(E)-4-phenyl-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylidenea
mino]-1,3-thiazol-2-imine"
},
{
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 "(E)-4-phenyl-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylidenea
mino]-1,3-thiazol-2-imine"
},
{
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 "allyl-[4-phenyl-3-[(E)-2-pyridylmethyleneamino]-4-thiazoli
n-2-ylidene]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H16N4S/c1-2-11-20-18-22(21-13-16-10-6-7-12-19-
16)17(14-23-18)15-8-4-3-5-9-15/h2-10,12-14H,1,11H2/b20-18?,21-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LXQCSZJGSMDNLU-YJQZVBQMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "320.10956770"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H16N4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "320.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C=CCN=C1N(C(=CS1)C2=CC=CC=C2)N=CC3=CC=CC=N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C=CCN=C1N(C(=CS1)C2=CC=CC=C2)/N=C/C3=CC=CC=N3"
},
{
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 { 662, 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 "320.10956770"
}
},
count {
heavy-atom 23,
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
}
}
}