PC-Compounds ::= {
{
id {
id cid 56603833
},
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
},
element {
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
7,
32,
16,
5,
6,
16,
16,
17,
18,
10,
11,
8,
9,
10,
12,
14,
13,
15,
11,
27,
19,
28,
20,
29,
21,
30,
22,
31,
25,
33,
34,
26,
35,
36,
23,
37,
24,
38,
23,
39,
24,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 231, 10, -2 },
{ 53923, 10, -4 },
{ 381, 10, -2 },
{ 3991, 10, -3 },
{ 4119, 10, -3 },
{ 281, 10, -2 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 331, 10, -2 },
{ 2501, 10, -3 },
{ 2444, 10, -3 },
{ 481, 10, -2 },
{ 4176, 10, -3 },
{ 481, 10, -2 },
{ 43978, 10, -4 },
{ 45788, 10, -4 },
{ 29965, 10, -4 },
{ 2444, 10, -3 },
{ 581, 10, -2 },
{ 4176, 10, -3 },
{ 581, 10, -2 },
{ 331, 10, -2 },
{ 631, 10, -2 },
{ 41721, 10, -4 },
{ 25898, 10, -4 },
{ 19113, 10, -4 },
{ 1907, 10, -3 },
{ 45, 10, -1 },
{ 4713, 10, -3 },
{ 45, 10, -1 },
{ 2, 10, 0 },
{ 50095, 10, -4 },
{ 50928, 10, -4 },
{ 23949, 10, -4 },
{ 30398, 10, -4 },
{ 1907, 10, -3 },
{ 612, 10, -2 },
{ 4713, 10, -3 },
{ 612, 10, -2 },
{ 331, 10, -2 },
{ 693, 10, -2 },
{ 47385, 10, -4 },
{ 39199, 10, -4 },
{ 36057, 10, -4 },
{ 31562, 10, -4 },
{ 23376, 10, -4 },
{ 20234, 10, -4 }
},
y {
{ -1492, 10, -3 },
{ 17514, 10, -4 },
{ 10469, 10, -4 },
{ 27694, 10, -4 },
{ 958, 10, -4 },
{ 10469, 10, -4 },
{ -1492, 10, -3 },
{ -2492, 10, -3 },
{ -1492, 10, -3 },
{ -492, 10, -3 },
{ 958, 10, -4 },
{ -2992, 10, -3 },
{ -626, 10, -3 },
{ -2992, 10, -3 },
{ -2358, 10, -3 },
{ 18559, 10, -4 },
{ 35784, 10, -4 },
{ 28739, 10, -4 },
{ -3992, 10, -3 },
{ -626, 10, -3 },
{ -3992, 10, -3 },
{ -2358, 10, -3 },
{ -4492, 10, -3 },
{ -1492, 10, -3 },
{ 4492, 10, -3 },
{ 37875, 10, -4 },
{ -958, 10, -4 },
{ -2682, 10, -3 },
{ -89, 10, -3 },
{ -2682, 10, -3 },
{ -28949, 10, -4 },
{ -955, 10, -3 },
{ 31324, 10, -4 },
{ 39251, 10, -4 },
{ 2724, 10, -3 },
{ 22555, 10, -4 },
{ -4302, 10, -3 },
{ -89, 10, -3 },
{ -4302, 10, -3 },
{ -28949, 10, -4 },
{ -5112, 10, -3 },
{ -1492, 10, -3 },
{ 47442, 10, -4 },
{ 50584, 10, -4 },
{ 42398, 10, -4 },
{ 40397, 10, -4 },
{ 43539, 10, -4 },
{ 35353, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
6,
8,
8,
9,
9,
10,
12,
13,
14,
15,
19,
20,
21,
22
},
aid2 {
5,
6,
10,
11,
12,
14,
13,
15,
11,
19,
20,
21,
22,
23,
24,
23,
24
}
}
}
}
}
},
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 { 439, 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 4
},
{
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 5
},
{
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 '00000371E07BB0000000000000000000000000000001600000003060
0000000000000001D000001E00080800000C4CC19E043F8093000200AA03346750041204042092
001E98003878888A662280911180700026CE0388D80790C0E00E80000000000000000000000000
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,N-diethyl-4-[hydroxy(diphenyl)methyl]triazole-2-carboxam
ide"
},
{
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,N-diethyl-4-[hydroxy(diphenyl)methyl]-2-triazolecarboxam
ide"
},
{
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,N-diethyl-4-[hydroxy(diphenyl)methyl]triaz
ole-2-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,N-diethyl-4-[hydroxy(diphenyl)methyl]triazole-2-carboxam
ide"
},
{
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,N-diethyl-4-[oxidanyl(diphenyl)methyl]-1,2,3-triazole-2-
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,N-diethyl-4-[hydroxy(diphenyl)methyl]triazole-2-carboxam
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H22N4O2/c1-3-23(4-2)19(25)24-21-15-18(22-24)20
(26,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,26H,3-4H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OIXDKEGWHIJUDD-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 { 32, 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 "350.17427596"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "350.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)C(=O)N1N=CC(=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)C(=O)N1N=CC(=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O"
},
{
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 { 712, 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 "350.17427596"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}