PC-Compounds ::= {
{
id {
id cid 6907374
},
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
},
element {
s,
f,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
6,
6,
7,
7,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22
},
aid2 {
8,
9,
14,
5,
7,
8,
8,
11,
12,
21,
22,
9,
10,
23,
24,
25,
26,
14,
15,
13,
27,
19,
20,
16,
17,
28,
18,
29,
18,
30,
31,
21,
32,
22,
33,
34,
35
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 3,
right 12,
rtop 13,
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,
34,
35
},
conformers {
{
x {
{ 57816, 10, -4 },
{ 227, 10, -2 },
{ 49726, 10, -4 },
{ 4002, 10, -3 },
{ 42294, 10, -4 },
{ 22079, 10, -4 },
{ 59507, 10, -4 },
{ 4868, 10, -3 },
{ 64507, 10, -4 },
{ 63575, 10, -4 },
{ 4002, 10, -3 },
{ 44374, 10, -4 },
{ 36942, 10, -4 },
{ 3136, 10, -3 },
{ 4868, 10, -3 },
{ 3136, 10, -3 },
{ 4868, 10, -3 },
{ 4002, 10, -3 },
{ 27431, 10, -4 },
{ 39021, 10, -4 },
{ 2, 10, 0 },
{ 3159, 10, -3 },
{ 70673, 10, -4 },
{ 69239, 10, -4 },
{ 66096, 10, -4 },
{ 57911, 10, -4 },
{ 5027, 10, -3 },
{ 5405, 10, -3 },
{ 25991, 10, -4 },
{ 5405, 10, -3 },
{ 4002, 10, -3 },
{ 26142, 10, -4 },
{ 44918, 10, -4 },
{ 14103, 10, -4 },
{ 32879, 10, -4 }
},
y {
{ -11358, 10, -4 },
{ -22291, 10, -4 },
{ 2654, 10, -4 },
{ -12291, 10, -4 },
{ 9345, 10, -4 },
{ 39201, 10, -4 },
{ 4733, 10, -4 },
{ -7291, 10, -4 },
{ -3927, 10, -4 },
{ 13869, 10, -4 },
{ -22291, 10, -4 },
{ 19127, 10, -4 },
{ 25818, 10, -4 },
{ -27291, 10, -4 },
{ -27291, 10, -4 },
{ -37291, 10, -4 },
{ -37291, 10, -4 },
{ -42291, 10, -4 },
{ 22728, 10, -4 },
{ 356, 10, -2 },
{ 29419, 10, -4 },
{ 42291, 10, -4 },
{ -4575, 10, -4 },
{ 11347, 10, -4 },
{ 19533, 10, -4 },
{ 1639, 10, -3 },
{ 21043, 10, -4 },
{ -24191, 10, -4 },
{ -40391, 10, -4 },
{ -40391, 10, -4 },
{ -48491, 10, -4 },
{ 16664, 10, -4 },
{ 37516, 10, -4 },
{ 27504, 10, -4 },
{ 48356, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
6,
6,
7,
11,
11,
13,
13,
14,
15,
16,
17,
19,
20
},
aid2 {
8,
9,
7,
8,
21,
22,
9,
14,
15,
19,
20,
16,
17,
18,
18,
21,
22
}
}
}
}
}
},
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 { 471, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 '00000371C07B81004000000000000000000000000001000000003C40
0000000000000001C000001D04080000000C08C55A0CBFC092081008A002346764009290217102
2019D8203864980820E2C09991842008608800C8C8071000000A00000000000000000000000000
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-(2-fluorophenyl)-4-methyl-3-[(E)-4-pyridylmethylenea
mino]thiazol-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)-N-(2-fluorophenyl)-4-methyl-3-[(E)-pyridin-4-ylmethyli
deneamino]-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)-N-(2-fluorophenyl)-4-methyl-3-[(E
)-pyridin-4-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)-N-(2-fluorophenyl)-4-methyl-3-[(E)-pyridin-4-ylmethyli
deneamino]-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)-N-(2-fluorophenyl)-4-methyl-3-[(E)-pyridin-4-ylmethyli
deneamino]-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 "(2-fluorophenyl)-[4-methyl-3-[(E)-4-pyridylmethyleneamino]
-4-thiazolin-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/C16H13FN4S/c1-12-11-22-16(20-15-5-3-2-4-14(15)17)
21(12)19-10-13-6-8-18-9-7-13/h2-11H,1H3/b19-10+,20-16?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ORUDKPVGWSUJHT-GYQOZGINSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "312.08449577"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H13FN4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "312.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CSC(=NC2=CC=CC=C2F)N1N=CC3=CC=NC=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=CSC(=NC2=CC=CC=C2F)N1/N=C/C3=CC=NC=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 { 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 "312.08449577"
}
},
count {
heavy-atom 22,
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
}
}
}