PC-Compounds ::= {
{
id {
id cid 6882260
},
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
},
element {
s,
o,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19
},
aid2 {
14,
16,
10,
18,
4,
14,
15,
13,
6,
14,
15,
8,
9,
13,
11,
20,
12,
21,
11,
12,
22,
23,
24,
25,
17,
26,
27,
19,
28,
29,
30,
31,
32,
33
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 4,
ltop -1,
lbottom 3,
right 13,
rtop 7,
rbottom 24,
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
},
conformers {
{
x {
{ 54921, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 4232, 10, -3 },
{ 3232, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45411, 10, -4 },
{ 2923, 10, -3 },
{ 62353, 10, -4 },
{ 71863, 10, -4 },
{ 2, 10, 0 },
{ 79295, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 23291, 10, -4 },
{ 23334, 10, -4 },
{ 65263, 10, -4 },
{ 57467, 10, -4 },
{ 73152, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 85191, 10, -4 },
{ 78006, 10, -4 }
},
y {
{ 25094, 10, -4 },
{ -32694, 10, -4 },
{ 22306, 10, -4 },
{ 12306, 10, -4 },
{ 37694, 10, -4 },
{ 37694, 10, -4 },
{ -2694, 10, -4 },
{ -7694, 10, -4 },
{ -7694, 10, -4 },
{ -22694, 10, -4 },
{ -17694, 10, -4 },
{ -17694, 10, -4 },
{ 7306, 10, -4 },
{ 28184, 10, -4 },
{ 28184, 10, -4 },
{ 31785, 10, -4 },
{ 28695, 10, -4 },
{ -37694, 10, -4 },
{ 35386, 10, -4 },
{ -4594, 10, -4 },
{ -4594, 10, -4 },
{ -20794, 10, -4 },
{ -20794, 10, -4 },
{ 10406, 10, -4 },
{ 26268, 10, -4 },
{ 37259, 10, -4 },
{ 35602, 10, -4 },
{ 2263, 10, -3 },
{ -32325, 10, -4 },
{ -40794, 10, -4 },
{ -43064, 10, -4 },
{ 3347, 10, -3 },
{ 4145, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
7,
7,
8,
9,
10,
10
},
aid2 {
14,
15,
6,
14,
15,
8,
9,
11,
12,
11,
12
}
}
}
}
}
},
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 { 305, 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 5
},
{
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 0
},
{
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 6
},
{
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 '00000371C073A0004000000000000000000000000001600000003000
0000000000000001C000001E04080000000C04C5D806B71686081408A2023063240012580B70A0
900DC8002E08988C2EA284311A80302024C81108A80780C0000E20000000000000004000000000
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 "(E)-N-(3-allylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxyphe
nyl)methanimine"
},
{
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 "(E)-1-(4-methoxyphenyl)-N-[3-(prop-2-enylthio)-1,2,4-triaz
ol-4-yl]methanimine"
},
{
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 "(E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulf
anyl-1,2,4-triazol-4-yl)methanimine"
},
{
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 "(E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-tri
azol-4-yl)methanimine"
},
{
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 "(E)-1-(4-methoxyphenyl)-N-(3-prop-2-enylsulfanyl-1,2,4-tri
azol-4-yl)methanimine"
},
{
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 "(E)-[3-(allylthio)-1,2,4-triazol-4-yl]-p-anisylidene-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C13H14N4OS/c1-3-8-19-13-16-14-10-17(13)15-9-11-4-
6-12(18-2)7-5-11/h3-7,9-10H,1,8H2,2H3/b15-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VMCBRVRDYZAYNS-OQLLNIDSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 26, 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 "274.08883226"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H14N4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "274.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)C=NN2C=NN=C2SCC=C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)/C=N/N2C=NN=C2SCC=C"
},
{
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 { 776, 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 "274.08883226"
}
},
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
}
}
}