PC-Compounds ::= {
{
id {
id cid 16244870
},
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,
s,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
6,
6,
7,
7,
8,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
20,
20
},
aid2 {
12,
15,
9,
5,
8,
9,
6,
9,
22,
16,
7,
8,
10,
11,
21,
13,
23,
14,
24,
16,
17,
18,
25,
18,
26,
19,
20,
27,
19,
28,
30,
29,
31,
32,
33
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 3,
right 16,
rtop 12,
rbottom 27,
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 {
{ 57598, 10, -4 },
{ 23109, 10, -4 },
{ 38987, 10, -4 },
{ 25896, 10, -4 },
{ 44865, 10, -4 },
{ 33987, 10, -4 },
{ 33987, 10, -4 },
{ 42077, 10, -4 },
{ 28987, 10, -4 },
{ 25326, 10, -4 },
{ 42647, 10, -4 },
{ 60688, 10, -4 },
{ 25326, 10, -4 },
{ 42647, 10, -4 },
{ 65688, 10, -4 },
{ 5481, 10, -3 },
{ 70688, 10, -4 },
{ 33987, 10, -4 },
{ 73778, 10, -4 },
{ 65688, 10, -4 },
{ 47973, 10, -4 },
{ 2, 10, 0 },
{ 19957, 10, -4 },
{ 48016, 10, -4 },
{ 19957, 10, -4 },
{ 48016, 10, -4 },
{ 57332, 10, -4 },
{ 74332, 10, -4 },
{ 79674, 10, -4 },
{ 33987, 10, -4 },
{ 71888, 10, -4 },
{ 65688, 10, -4 },
{ 59488, 10, -4 }
},
y {
{ 27078, 10, -4 },
{ 10523, 10, -4 },
{ 2432, 10, -4 },
{ -7078, 10, -4 },
{ 10523, 10, -4 },
{ -12956, 10, -4 },
{ -22956, 10, -4 },
{ -7078, 10, -4 },
{ 2432, 10, -4 },
{ -27956, 10, -4 },
{ -27956, 10, -4 },
{ 17568, 10, -4 },
{ -37956, 10, -4 },
{ -37956, 10, -4 },
{ 32956, 10, -4 },
{ 9477, 10, -4 },
{ 17568, 10, -4 },
{ -42956, 10, -4 },
{ 27078, 10, -4 },
{ 42956, 10, -4 },
{ -8994, 10, -4 },
{ -8994, 10, -4 },
{ -24856, 10, -4 },
{ -24856, 10, -4 },
{ -41056, 10, -4 },
{ -41056, 10, -4 },
{ 3813, 10, -4 },
{ 12552, 10, -4 },
{ 28994, 10, -4 },
{ -49156, 10, -4 },
{ 42956, 10, -4 },
{ 49156, 10, -4 },
{ 42956, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
4,
4,
6,
7,
7,
10,
11,
12,
13,
14,
15,
17
},
aid2 {
12,
15,
8,
9,
6,
9,
8,
10,
11,
13,
14,
17,
18,
18,
19,
19
}
}
}
}
}
},
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 { 427, 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 3
},
{
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 '00000371C07300006000000000000000000000000001220000003000
0000000000000001C000001C04180000000C08C15804330182C00008A40234674000930080200A
194C88182804988820A2A091118420087888022888071080000E00000000000000000000000000
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-[(E)-(5-methyl-2-thienyl)methyleneamino]-5-phenyl-1H-imi
dazole-2-thione"
},
{
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-[(E)-(5-methyl-2-thiophenyl)methylideneamino]-5-phenyl-1
H-imidazole-2-thione"
},
{
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-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-p
henyl-1H-imidazole-2-thione"
},
{
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-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-phenyl-1
H-imidazole-2-thione"
},
{
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-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-phenyl-1
H-imidazole-2-thione"
},
{
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 "1-[(E)-(5-methyl-2-thienyl)methyleneamino]-4-phenyl-4-imid
azoline-2-thione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H13N3S2/c1-11-7-8-13(20-11)9-16-18-10-14(17-15
(18)19)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,19)/b16-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HMLVXDCXWMVCJC-CXUHLZMHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "299.05508977"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H13N3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "299.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(S1)C=NN2C=C(NC2=S)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(S1)/C=N/N2C=C(NC2=S)C3=CC=CC=C3"
},
{
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 { 88, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "299.05508977"
}
},
count {
heavy-atom 20,
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
}
}
}