PC-Compounds ::= {
{
id {
id cid 16195963
},
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,
f,
n,
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,
5,
5,
6,
6,
7,
7,
8,
8,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
19,
20,
20,
21
},
aid2 {
9,
10,
11,
4,
7,
9,
13,
23,
9,
19,
17,
21,
8,
10,
11,
12,
22,
14,
15,
24,
17,
25,
16,
26,
16,
27,
28,
18,
20,
29,
30,
31,
32,
21,
33,
34
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 4,
lbottom 25,
right 17,
rtop 6,
rbottom 18,
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 {
{ 75723, 10, -4 },
{ 53403, 10, -4 },
{ 62633, 10, -4 },
{ 53122, 10, -4 },
{ 59845, 10, -4 },
{ 3309, 10, -3 },
{ 70723, 10, -4 },
{ 70723, 10, -4 },
{ 65723, 10, -4 },
{ 78813, 10, -4 },
{ 62063, 10, -4 },
{ 79383, 10, -4 },
{ 45691, 10, -4 },
{ 62063, 10, -4 },
{ 79383, 10, -4 },
{ 70723, 10, -4 },
{ 3618, 10, -3 },
{ 2809, 10, -3 },
{ 63913, 10, -4 },
{ 2, 10, 0 },
{ 2309, 10, -3 },
{ 8471, 10, -3 },
{ 51833, 10, -4 },
{ 84753, 10, -4 },
{ 4698, 10, -3 },
{ 56694, 10, -4 },
{ 84753, 10, -4 },
{ 70723, 10, -4 },
{ 2809, 10, -3 },
{ 69577, 10, -4 },
{ 66434, 10, -4 },
{ 58249, 10, -4 },
{ 14103, 10, -4 },
{ 19446, 10, -4 }
},
y {
{ 14081, 10, -4 },
{ -11307, 10, -4 },
{ 4571, 10, -4 },
{ 1481, 10, -4 },
{ 22172, 10, -4 },
{ -4429, 10, -4 },
{ -1307, 10, -4 },
{ -11307, 10, -4 },
{ 14081, 10, -4 },
{ 4571, 10, -4 },
{ -16307, 10, -4 },
{ -16307, 10, -4 },
{ 8172, 10, -4 },
{ -26307, 10, -4 },
{ -26307, 10, -4 },
{ -31307, 10, -4 },
{ 5082, 10, -4 },
{ 1096, 10, -3 },
{ 31307, 10, -4 },
{ 5082, 10, -4 },
{ -4429, 10, -4 },
{ 2655, 10, -4 },
{ -4584, 10, -4 },
{ -13207, 10, -4 },
{ 14236, 10, -4 },
{ -29407, 10, -4 },
{ -29407, 10, -4 },
{ -37507, 10, -4 },
{ 1716, 10, -3 },
{ 28785, 10, -4 },
{ 36971, 10, -4 },
{ 33829, 10, -4 },
{ 6998, 10, -4 },
{ -9445, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
7,
8,
8,
11,
12,
14,
15
},
aid2 {
9,
10,
7,
9,
10,
11,
12,
14,
15,
16,
16
}
}
}
}
}
},
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 { 55, 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 "2021.05.07"
},
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 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 '00000371C07381004000000000000000000000000001020000003000
00000000000000010000001D04180000000C08C5580CB30082620008A002346764008210016002
0019A8801004980820228099118420086080000888071080000E00000000000000000000000000
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 "4-(2-fluorophenyl)-2-methylimino-N-[(Z)-pyrrol-2-ylideneme
thyl]thiazol-3-amine"
},
{
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 "4-(2-fluorophenyl)-2-methylimino-N-[(Z)-2-pyrrolylidenemet
hyl]-3-thiazolamine"
},
{
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 "4-(2-fluorophenyl)-2-methylimino-N-[(Z)-pyrr
ol-2-ylidenemethyl]-1,3-thiazol-3-amine"
},
{
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 "4-(2-fluorophenyl)-2-methylimino-N-[(Z)-pyrrol-2-ylideneme
thyl]-1,3-thiazol-3-amine"
},
{
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 "4-(2-fluorophenyl)-2-methylimino-N-[(Z)-pyrrol-2-ylideneme
thyl]-1,3-thiazol-3-amine"
},
{
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 "[4-(2-fluorophenyl)-2-methylimino-4-thiazolin-3-yl]-[(Z)-p
yrrol-2-ylidenemethyl]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/C15H13FN4S/c1-17-15-20(19-9-11-5-4-8-18-11)14(10-
21-15)12-6-2-3-7-13(12)16/h2-10,19H,1H3/b11-9-,17-15?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XKZUCRINYCLODG-YFUHEAKRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "300.08449577"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H13FN4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN=C1N(C(=CS1)C2=CC=CC=C2F)NC=C3C=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 "CN=C1N(C(=CS1)C2=CC=CC=C2F)N/C=C\3/C=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 { 653, 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 "300.08449577"
}
},
count {
heavy-atom 21,
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
}
}
}