PC-Compounds ::= {
{
id {
id cid 46500291
},
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,
62,
63
},
element {
o,
o,
o,
n,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
8,
8,
8,
9,
10,
11,
11,
11,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
22,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
23,
9,
10,
27,
28,
16,
17,
18,
6,
20,
22,
7,
21,
12,
23,
49,
22,
24,
24,
50,
51,
25,
14,
15,
19,
35,
16,
36,
37,
17,
38,
39,
40,
41,
42,
43,
20,
44,
45,
46,
47,
48,
21,
23,
24,
26,
52,
29,
30,
33,
34,
53,
31,
32,
31,
54,
32,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop -1,
lbottom 8,
right 25,
rtop 26,
rbottom 52,
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,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 67267, 10, -4 },
{ 3732, 10, -3 },
{ 82023, 10, -4 },
{ 59641, 10, -4 },
{ 49641, 10, -4 },
{ 46551, 10, -4 },
{ 45981, 10, -4 },
{ 69347, 10, -4 },
{ 57322, 10, -4 },
{ 43473, 10, -4 },
{ 45981, 10, -4 },
{ 101586, 10, -4 },
{ 94895, 10, -4 },
{ 98496, 10, -4 },
{ 85113, 10, -4 },
{ 88714, 10, -4 },
{ 72242, 10, -4 },
{ 111368, 10, -4 },
{ 62731, 10, -4 },
{ 54641, 10, -4 },
{ 60686, 10, -4 },
{ 54641, 10, -4 },
{ 53255, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 105735, 10, -4 },
{ 100153, 10, -4 },
{ 92572, 10, -4 },
{ 98712, 10, -4 },
{ 104636, 10, -4 },
{ 84897, 10, -4 },
{ 78974, 10, -4 },
{ 83457, 10, -4 },
{ 91037, 10, -4 },
{ 68425, 10, -4 },
{ 72566, 10, -4 },
{ 112657, 10, -4 },
{ 117432, 10, -4 },
{ 110079, 10, -4 },
{ 40611, 10, -4 },
{ 39325, 10, -4 },
{ 41558, 10, -4 },
{ 31951, 10, -4 },
{ 2866, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 692, 10, -3 },
{ 62035, 10, -4 },
{ -4808, 10, -3 },
{ 26787, 10, -4 },
{ 37308, 10, -4 },
{ 37308, 10, -4 },
{ 27798, 10, -4 },
{ 692, 10, -3 },
{ 52253, 10, -4 },
{ 6308, 10, -3 },
{ 51866, 10, -4 },
{ -308, 10, -3 },
{ 30945, 10, -4 },
{ 38376, 10, -4 },
{ 21434, 10, -4 },
{ 36297, 10, -4 },
{ 19355, 10, -4 },
{ 24707, 10, -4 },
{ 33024, 10, -4 },
{ 27798, 10, -4 },
{ 2192, 10, -3 },
{ 47253, 10, -4 },
{ 1192, 10, -3 },
{ 53945, 10, -4 },
{ -808, 10, -3 },
{ -1808, 10, -3 },
{ -5308, 10, -3 },
{ -3808, 10, -3 },
{ -2308, 10, -3 },
{ -2308, 10, -3 },
{ -3308, 10, -3 },
{ -3308, 10, -3 },
{ -6308, 10, -3 },
{ -4808, 10, -3 },
{ 26337, 10, -4 },
{ 41662, 10, -4 },
{ 44125, 10, -4 },
{ 15238, 10, -4 },
{ 20571, 10, -4 },
{ 42493, 10, -4 },
{ 3716, 10, -3 },
{ 1607, 10, -3 },
{ 13607, 10, -4 },
{ 19822, 10, -4 },
{ 30899, 10, -4 },
{ 26959, 10, -4 },
{ 34313, 10, -4 },
{ 39088, 10, -4 },
{ 1002, 10, -3 },
{ 56473, 10, -4 },
{ 45969, 10, -4 },
{ -498, 10, -3 },
{ -4688, 10, -3 },
{ -1998, 10, -3 },
{ -1998, 10, -3 },
{ -3618, 10, -3 },
{ -3618, 10, -3 },
{ -6308, 10, -3 },
{ -6928, 10, -3 },
{ -6308, 10, -3 },
{ -42711, 10, -4 },
{ -4498, 10, -3 },
{ -5345, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
6,
7,
9,
10,
20,
22,
26,
26,
28,
28,
29,
30
},
aid2 {
9,
10,
6,
20,
7,
21,
22,
24,
21,
24,
29,
30,
31,
32,
31,
32
}
}
}
}
}
},
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 { 681, 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 10
},
{
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 2
},
{
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 8
},
{
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 '00000371E07BF000000000000000000000000000000162C000003C40
0000000000000001F000001E001C0000000D1CE19E0633B6937A0400AB0337737600920C242730
003F9801BE5CDA8C66FAC4F91A9639A8E4C893C8A96794C0000E20000000000000004000000000
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 "1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-isopropoxypheny
l)methyleneamino]-5-[(4-methyl-1-piperidyl)methyl]triazole-4-carboxamide"
},
{
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 "1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1-piperidiny
l)methyl]-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]-4-triazolecarboxami
de"
},
{
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 "1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylpiperidin-1-y
l)methyl]-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]triazo
le-4-carboxamide"
},
{
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 "1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylpiperidin-1-y
l)methyl]-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxami
de"
},
{
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 "1-(4-azanyl-1,2,5-oxadiazol-3-yl)-5-[(4-methylpiperidin-1-
yl)methyl]-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]-1,2,3-triazole-4-c
arboxamide"
},
{
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 "1-(4-aminofurazan-3-yl)-N-[(E)-(4-isopropoxybenzylidene)am
ino]-5-[(4-methylpiperidino)methyl]triazole-4-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H29N9O3/c1-14(2)33-17-6-4-16(5-7-17)12-24-26-2
2(32)19-18(13-30-10-8-15(3)9-11-30)31(29-25-19)21-20(23)27-34-28-21/h4-7,12,14
-15H,8-11,13H2,1-3H3,(H2,23,27)(H,26,32)/b24-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PSCYMHJAJFMXMI-WYMPLXKRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 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 "467.23933582"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H29N9O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "467.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCN(CC1)CC2=C(N=NN2C3=NON=C3N)C(=O)NN=CC4=CC=C(C=C4)OC(
C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCN(CC1)CC2=C(N=NN2C3=NON=C3N)C(=O)N/N=C/C4=CC=C(C=C4)O
C(C)C"
},
{
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 { 15, 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 "467.23933582"
}
},
count {
heavy-atom 34,
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
}
}
}