PC-Compounds ::= {
{
id {
id cid 59068572
},
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
},
element {
f,
n,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28
},
aid2 {
29,
4,
9,
14,
8,
13,
31,
5,
11,
12,
25,
13,
25,
10,
15,
30,
11,
12,
18,
19,
17,
16,
16,
20,
32,
33,
34,
35,
36,
37,
21,
22,
23,
38,
24,
39,
40,
41,
42,
27,
43,
28,
44,
26,
45,
26,
46,
47,
48,
29,
49,
29,
50
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 15,
bottom 10,
below 30,
parity counterclockwise,
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
},
conformers {
{
x {
{ 109434, 10, -4 },
{ 55211, 10, -4 },
{ 45981, 10, -4 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71391, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 457, 10, -2 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 80902, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 38269, 10, -4 },
{ 82981, 10, -4 },
{ 88334, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 92492, 10, -4 },
{ 97844, 10, -4 },
{ 99923, 10, -4 },
{ 5135, 10, -3 },
{ 40611, 10, -4 },
{ 40815, 10, -4 },
{ 48611, 10, -4 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 42418, 10, -4 },
{ 33662, 10, -4 },
{ 3412, 10, -3 },
{ 78374, 10, -4 },
{ 87044, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 77331, 10, -4 },
{ 14631, 10, -4 },
{ 93781, 10, -4 },
{ 102452, 10, -4 }
},
y {
{ 15823, 10, -4 },
{ 28184, 10, -4 },
{ -7694, 10, -4 },
{ 37694, 10, -4 },
{ 37694, 10, -4 },
{ 7306, 10, -4 },
{ -7694, 10, -4 },
{ -17694, 10, -4 },
{ 22306, 10, -4 },
{ -22694, 10, -4 },
{ 28184, 10, -4 },
{ 12306, 10, -4 },
{ -2694, 10, -4 },
{ 25094, 10, -4 },
{ -22694, 10, -4 },
{ 7306, 10, -4 },
{ 25094, 10, -4 },
{ -32694, 10, -4 },
{ -17694, 10, -4 },
{ 31785, 10, -4 },
{ 15312, 10, -4 },
{ 31785, 10, -4 },
{ -37694, 10, -4 },
{ -22694, 10, -4 },
{ -2694, 10, -4 },
{ -32694, 10, -4 },
{ 12222, 10, -4 },
{ 28695, 10, -4 },
{ 18913, 10, -4 },
{ -14594, 10, -4 },
{ -4594, 10, -4 },
{ 21276, 10, -4 },
{ 19619, 10, -4 },
{ -28064, 10, -4 },
{ -25794, 10, -4 },
{ -17325, 10, -4 },
{ 10406, 10, -4 },
{ -35794, 10, -4 },
{ -11494, 10, -4 },
{ 36392, 10, -4 },
{ 35933, 10, -4 },
{ 27177, 10, -4 },
{ 11163, 10, -4 },
{ 37849, 10, -4 },
{ -43894, 10, -4 },
{ -19594, 10, -4 },
{ -5794, 10, -4 },
{ -35794, 10, -4 },
{ 6157, 10, -4 },
{ 32843, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
5,
6,
6,
7,
7,
8,
9,
10,
10,
12,
13,
17,
17,
18,
19,
21,
22,
23,
24,
27,
28
},
aid2 {
4,
9,
5,
11,
12,
25,
13,
25,
3,
11,
18,
19,
16,
16,
21,
22,
23,
24,
27,
28,
26,
26,
29,
29
}
}
}
}
}
},
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 { 494, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371E07B81000000000000000000000000000001600000003C60
8000000000000001F400001D00180000000C28C11E0C37B096C81000A2032663640082842D3192
A019D8A03874988868A2C0D9D1942408689002C8C8271080C00E00000000000000000000000000
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 "6-[3-ethyl-5-(4-fluorophenyl)triazol-4-yl]-N-[(1S)-1-pheny
lethyl]pyrimidin-4-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 "6-[3-ethyl-5-(4-fluorophenyl)-4-triazolyl]-N-[(1S)-1-pheny
lethyl]-4-pyrimidinamine"
},
{
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 "6-[3-ethyl-5-(4-fluorophenyl)triazol-4-yl]-N-[(1
S)-1-phenylethyl]pyrimidin-4-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 "6-[3-ethyl-5-(4-fluorophenyl)triazol-4-yl]-N-[(1S)-1-pheny
lethyl]pyrimidin-4-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 "6-[3-ethyl-5-(4-fluorophenyl)-1,2,3-triazol-4-yl]-N-[(1S)-
1-phenylethyl]pyrimidin-4-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 "[6-[3-ethyl-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-4-yl]
-[(1S)-1-phenylethyl]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/C22H21FN6/c1-3-29-22(21(27-28-29)17-9-11-18(23)12
-10-17)19-13-20(25-14-24-19)26-15(2)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,24,25,
26)/t15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HDGGFQIXHPEBFV-HNNXBMFYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "388.18117286"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H21FN6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C(=C(N=N1)C2=CC=C(C=C2)F)C3=CC(=NC=N3)NC(C)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C(=C(N=N1)C2=CC=C(C=C2)F)C3=CC(=NC=N3)N[C@@H](C)C4=CC=
CC=C4"
},
{
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 { 685, 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 "388.18117286"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}