PC-Compounds ::= {
{
id {
id cid 9593827
},
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,
40,
41
},
element {
s,
f,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
6,
6,
7,
7,
7,
7,
8,
9,
9,
9,
10,
11,
11,
12,
12,
12,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
8,
13,
18,
10,
13,
5,
13,
36,
19,
20,
24,
8,
9,
25,
26,
10,
12,
27,
28,
11,
14,
15,
29,
30,
31,
16,
32,
17,
33,
18,
34,
18,
35,
20,
37,
21,
22,
38,
23,
39,
24,
40,
41
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 4,
right 19,
rtop 20,
rbottom 37,
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,
40,
41
},
conformers {
{
x {
{ 43854, 10, -4 },
{ 38854, 10, -4 },
{ 30764, 10, -4 },
{ 27976, 10, -4 },
{ 32044, 10, -4 },
{ 24356, 10, -4 },
{ 56455, 10, -4 },
{ 46944, 10, -4 },
{ 63887, 10, -4 },
{ 38854, 10, -4 },
{ 38854, 10, -4 },
{ 73397, 10, -4 },
{ 33854, 10, -4 },
{ 30194, 10, -4 },
{ 47515, 10, -4 },
{ 30194, 10, -4 },
{ 47515, 10, -4 },
{ 38854, 10, -4 },
{ 26166, 10, -4 },
{ 30233, 10, -4 },
{ 40179, 10, -4 },
{ 44246, 10, -4 },
{ 38368, 10, -4 },
{ 28423, 10, -4 },
{ 53544, 10, -4 },
{ 61341, 10, -4 },
{ 66797, 10, -4 },
{ 59001, 10, -4 },
{ 71481, 10, -4 },
{ 79294, 10, -4 },
{ 75313, 10, -4 },
{ 24825, 10, -4 },
{ 52884, 10, -4 },
{ 24825, 10, -4 },
{ 52884, 10, -4 },
{ 2181, 10, -3 },
{ 2, 10, 0 },
{ 43823, 10, -4 },
{ 50412, 10, -4 },
{ 4089, 10, -3 },
{ 24779, 10, -4 }
},
y {
{ 1333, 10, -4 },
{ -54055, 10, -4 },
{ -8177, 10, -4 },
{ 9423, 10, -4 },
{ 18559, 10, -4 },
{ 43874, 10, -4 },
{ -11268, 10, -4 },
{ -8177, 10, -4 },
{ -4576, 10, -4 },
{ -14055, 10, -4 },
{ -24055, 10, -4 },
{ -7666, 10, -4 },
{ 1333, 10, -4 },
{ -29055, 10, -4 },
{ -29055, 10, -4 },
{ -39055, 10, -4 },
{ -39055, 10, -4 },
{ -44055, 10, -4 },
{ 26649, 10, -4 },
{ 35784, 10, -4 },
{ 3683, 10, -3 },
{ 45965, 10, -4 },
{ 54055, 10, -4 },
{ 5301, 10, -3 },
{ -16742, 10, -4 },
{ -15085, 10, -4 },
{ 898, 10, -4 },
{ -759, 10, -4 },
{ -13563, 10, -4 },
{ -9582, 10, -4 },
{ -177, 10, -3 },
{ -25955, 10, -4 },
{ -25955, 10, -4 },
{ -42155, 10, -4 },
{ -42155, 10, -4 },
{ 8775, 10, -4 },
{ 26001, 10, -4 },
{ 31814, 10, -4 },
{ 46613, 10, -4 },
{ 59719, 10, -4 },
{ 58026, 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,
8,
11,
11,
14,
15,
16,
17,
20,
21,
22,
23
},
aid2 {
8,
13,
10,
13,
20,
24,
10,
14,
15,
16,
17,
18,
18,
21,
22,
23,
24
}
}
}
}
}
},
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 { 401, 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 6
},
{
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 1
},
{
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 '00000371E07B81004000000000000000000000000001600000003C40
0000000000000001F000001D04180000000C08C15E0C3F91926A1008A4033467640092F0A9710A
390CD8343864988820E2E09191842008608802C8C8271080C00E00000000000000000000000000
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 "4-(4-fluorophenyl)-5-propyl-N-[(E)-2-pyridylmethyleneamino
]thiazol-2-amine"
},
{
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 "4-(4-fluorophenyl)-5-propyl-N-[(E)-2-pyridinylmethylidenea
mino]-2-thiazolamine"
},
{
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 "4-(4-fluorophenyl)-5-propyl-N-[(E)-pyridin-2
-ylmethylideneamino]-1,3-thiazol-2-amine"
},
{
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 "4-(4-fluorophenyl)-5-propyl-N-[(E)-pyridin-2-ylmethylidene
amino]-1,3-thiazol-2-amine"
},
{
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 "4-(4-fluorophenyl)-5-propyl-N-[(E)-pyridin-2-ylmethylidene
amino]-1,3-thiazol-2-amine"
},
{
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 "[4-(4-fluorophenyl)-5-propyl-thiazol-2-yl]-[(E)-2-pyridylm
ethyleneamino]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/C18H17FN4S/c1-2-5-16-17(13-7-9-14(19)10-8-13)22-1
8(24-16)23-21-12-15-6-3-4-11-20-15/h3-4,6-12H,2,5H2,1H3,(H,22,23)/b21-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FBXHBBWRWIUZLV-CIAFOILYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 51, 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 "340.11579589"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H17FN4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "340.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC1=C(N=C(S1)NN=CC2=CC=CC=N2)C3=CC=C(C=C3)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC1=C(N=C(S1)N/N=C/C2=CC=CC=N2)C3=CC=C(C=C3)F"
},
{
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 { 784, 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 "340.11579589"
}
},
count {
heavy-atom 24,
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
}
}
}