PC-Compounds ::= {
{
id {
id cid 3215387
},
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
element {
s,
f,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
29,
29,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
21,
31,
28,
14,
18,
8,
14,
45,
15,
17,
18,
27,
31,
9,
10,
34,
11,
35,
36,
12,
37,
38,
13,
39,
40,
13,
41,
42,
43,
44,
15,
16,
46,
19,
20,
22,
23,
21,
24,
47,
25,
48,
27,
28,
49,
29,
50,
26,
51,
26,
52,
53,
32,
30,
30,
54,
55,
33,
56,
57,
58,
59,
60,
61
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 6,
top 14,
bottom 16,
below 46,
parity any,
type tetrahedral
}
},
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 34782, 10, -4 },
{ 35827, 10, -4 },
{ 70468, 10, -4 },
{ 44487, 10, -4 },
{ 79128, 10, -4 },
{ 53147, 10, -4 },
{ 2, 10, 0 },
{ 87788, 10, -4 },
{ 87788, 10, -4 },
{ 96448, 10, -4 },
{ 96448, 10, -4 },
{ 105109, 10, -4 },
{ 105109, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 35827, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 26691, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 25, 10, -1 },
{ 24612, 10, -4 },
{ 20933, 10, -4 },
{ 82419, 10, -4 },
{ 81682, 10, -4 },
{ 85668, 10, -4 },
{ 100434, 10, -4 },
{ 92463, 10, -4 },
{ 92463, 10, -4 },
{ 100434, 10, -4 },
{ 111215, 10, -4 },
{ 107229, 10, -4 },
{ 107229, 10, -4 },
{ 111215, 10, -4 },
{ 79128, 10, -4 },
{ 61808, 10, -4 },
{ 47778, 10, -4 },
{ 75837, 10, -4 },
{ 39118, 10, -4 },
{ 67177, 10, -4 },
{ 47778, 10, -4 },
{ 75837, 10, -4 },
{ 61808, 10, -4 },
{ 67177, 10, -4 },
{ 53147, 10, -4 },
{ 30677, 10, -4 },
{ 23323, 10, -4 },
{ 18548, 10, -4 },
{ 15269, 10, -4 },
{ 18411, 10, -4 },
{ 26597, 10, -4 }
},
y {
{ -12445, 10, -4 },
{ -325, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -5864, 10, -4 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 1567, 10, -4 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -14524, 10, -4 },
{ 11349, 10, -4 },
{ -2366, 10, -3 },
{ -56, 10, -2 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -2225, 10, -3 },
{ -2225, 10, -3 },
{ -3577, 10, -4 },
{ 3326, 10, -4 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ 87, 10, -2 },
{ -37, 10, -2 },
{ 144, 10, -2 },
{ 144, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ 306, 10, -2 },
{ 306, 10, -2 },
{ 387, 10, -2 },
{ -306, 10, -2 },
{ -387, 10, -2 },
{ 12638, 10, -4 },
{ 17413, 10, -4 },
{ 1006, 10, -3 },
{ -21138, 10, -4 },
{ -29324, 10, -4 },
{ -26182, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
15,
16,
16,
17,
17,
19,
20,
21,
22,
23,
24,
25,
28,
29
},
aid2 {
21,
31,
27,
31,
14,
19,
20,
22,
23,
24,
25,
27,
28,
29,
26,
26,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 668, 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 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 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 "2021.05.07"
},
value binary '00000371E07B31004000000000000000000000000001600000003060
C000000000000001D000001F04100000000C28C1DE0C32C193C81008AC032572540082F0A0650A
38089895B864C808603AE0D5B1942188609600E8C9471888808E00000000000000000000000000
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 "N-[2-(cyclohexylamino)-2-oxo-1-phenyl-ethyl]-N-(3-fluoroph
enyl)-2,4-dimethyl-thiazole-5-carboxamide"
},
{
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 "N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluorophe
nyl)-2,4-dimethyl-5-thiazolecarboxamide"
},
{
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 "N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide"
},
{
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 "N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-fluorophe
nyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide"
},
{
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 "N-[2-(cyclohexylamino)-2-oxidanylidene-1-phenyl-ethyl]-N-(
3-fluorophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide"
},
{
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 "N-[2-(cyclohexylamino)-2-keto-1-phenyl-ethyl]-N-(3-fluorop
henyl)-2,4-dimethyl-thiazole-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H28FN3O2S/c1-17-24(33-18(2)28-17)26(32)30(22-1
5-9-12-20(27)16-22)23(19-10-5-3-6-11-19)25(31)29-21-13-7-4-8-14-21/h3,5-6,9-12
,15-16,21,23H,4,7-8,13-14H2,1-2H3,(H,29,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QZFXFZLRFDOSNP-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 61, 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 "465.18862648"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H28FN3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "465.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(SC(=N1)C)C(=O)N(C2=CC(=CC=C2)F)C(C3=CC=CC=C3)C(=O)NC
4CCCCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(SC(=N1)C)C(=O)N(C2=CC(=CC=C2)F)C(C3=CC=CC=C3)C(=O)NC
4CCCCC4"
},
{
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 { 905, 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 "465.18862648"
}
},
count {
heavy-atom 33,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}