PC-Compounds ::= {
{
id {
id cid 56593128
},
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
},
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,
c,
c,
c,
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,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
7,
35,
20,
4,
10,
5,
20,
15,
20,
23,
24,
8,
9,
10,
11,
13,
12,
14,
15,
16,
30,
17,
31,
18,
32,
19,
33,
34,
21,
36,
22,
37,
21,
38,
22,
39,
40,
41,
25,
26,
42,
43,
44,
27,
45,
28,
46,
29,
47,
29,
48,
49
},
order {
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
49
},
conformers {
{
x {
{ 38511, 10, -4 },
{ 27688, 10, -4 },
{ 40421, 10, -4 },
{ 43511, 10, -4 },
{ 53511, 10, -4 },
{ 41701, 10, -4 },
{ 48511, 10, -4 },
{ 48511, 10, -4 },
{ 58511, 10, -4 },
{ 48511, 10, -4 },
{ 57172, 10, -4 },
{ 63511, 10, -4 },
{ 39851, 10, -4 },
{ 63511, 10, -4 },
{ 56602, 10, -4 },
{ 57172, 10, -4 },
{ 73511, 10, -4 },
{ 39851, 10, -4 },
{ 73511, 10, -4 },
{ 37634, 10, -4 },
{ 48511, 10, -4 },
{ 78511, 10, -4 },
{ 35823, 10, -4 },
{ 51646, 10, -4 },
{ 3989, 10, -3 },
{ 25878, 10, -4 },
{ 34013, 10, -4 },
{ 2, 10, 0 },
{ 24067, 10, -4 },
{ 62541, 10, -4 },
{ 60411, 10, -4 },
{ 34482, 10, -4 },
{ 60411, 10, -4 },
{ 62498, 10, -4 },
{ 35411, 10, -4 },
{ 62541, 10, -4 },
{ 76611, 10, -4 },
{ 34482, 10, -4 },
{ 76611, 10, -4 },
{ 48511, 10, -4 },
{ 84711, 10, -4 },
{ 52294, 10, -4 },
{ 57812, 10, -4 },
{ 50998, 10, -4 },
{ 46056, 10, -4 },
{ 23356, 10, -4 },
{ 36534, 10, -4 },
{ 13834, 10, -4 },
{ 20423, 10, -4 }
},
y {
{ -18965, 10, -4 },
{ 13468, 10, -4 },
{ -3087, 10, -4 },
{ 6424, 10, -4 },
{ 6424, 10, -4 },
{ 23649, 10, -4 },
{ -18965, 10, -4 },
{ -28965, 10, -4 },
{ -18965, 10, -4 },
{ -8965, 10, -4 },
{ -33965, 10, -4 },
{ -27625, 10, -4 },
{ -33965, 10, -4 },
{ -10305, 10, -4 },
{ -3087, 10, -4 },
{ -43965, 10, -4 },
{ -27625, 10, -4 },
{ -43965, 10, -4 },
{ -10305, 10, -4 },
{ 14514, 10, -4 },
{ -48965, 10, -4 },
{ -18965, 10, -4 },
{ 31739, 10, -4 },
{ 24694, 10, -4 },
{ 40875, 10, -4 },
{ 30694, 10, -4 },
{ 48965, 10, -4 },
{ 38784, 10, -4 },
{ 4792, 10, -3 },
{ -30865, 10, -4 },
{ -32994, 10, -4 },
{ -30865, 10, -4 },
{ -4935, 10, -4 },
{ -5003, 10, -4 },
{ -13596, 10, -4 },
{ -47065, 10, -4 },
{ -32994, 10, -4 },
{ -47065, 10, -4 },
{ -4935, 10, -4 },
{ -55165, 10, -4 },
{ -18965, 10, -4 },
{ 18528, 10, -4 },
{ 25342, 10, -4 },
{ 3086, 10, -3 },
{ 41523, 10, -4 },
{ 2503, 10, -3 },
{ 54629, 10, -4 },
{ 38136, 10, -4 },
{ 52936, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
5,
8,
8,
9,
9,
10,
11,
12,
13,
14,
16,
17,
18,
19,
23,
23,
25,
26,
27,
28
},
aid2 {
4,
10,
5,
15,
11,
13,
12,
14,
15,
16,
17,
18,
19,
21,
22,
21,
22,
25,
26,
27,
28,
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 { 521, 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 4
},
{
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
C000000000000001D400001E00080800000C4CC19E043FC093000200AA03346750049204042192
001E9800387C888A6622C0919184700866CE0348D82790C0E00E80000000000000000000000000
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-[hydroxy(diphenyl)methyl]-N-methyl-N-phenyl-triazole-2-c
arboxamide"
},
{
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-[hydroxy(diphenyl)methyl]-N-methyl-N-phenyl-2-triazoleca
rboxamide"
},
{
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-[hydroxy(diphenyl)methyl]-N-methyl-N-pheny
ltriazole-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 "4-[hydroxy(diphenyl)methyl]-N-methyl-N-phenyltriazole-2-ca
rboxamide"
},
{
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-methyl-4-[oxidanyl(diphenyl)methyl]-N-phenyl-1,2,3-triaz
ole-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 "4-[hydroxy(diphenyl)methyl]-N-methyl-N-phenyl-triazole-2-c
arboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H20N4O2/c1-26(20-15-9-4-10-16-20)22(28)27-24-1
7-21(25-27)23(29,18-11-5-2-6-12-18)19-13-7-3-8-14-19/h2-17,29H,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LVIWOLKMLZKJJY-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 { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "384.15862589"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H20N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "384.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1=CC=CC=C1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1=CC=CC=C1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)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 "384.15862589"
}
},
count {
heavy-atom 29,
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
}
}
}