PC-Compounds ::= {
{
id {
id cid 55332932
},
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
},
element {
cl,
o,
o,
o,
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,
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,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
21,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29
},
aid2 {
30,
14,
15,
20,
22,
10,
13,
14,
7,
16,
18,
22,
9,
15,
20,
11,
12,
31,
12,
32,
33,
34,
35,
15,
36,
37,
16,
17,
19,
38,
21,
39,
40,
22,
43,
24,
23,
41,
42,
25,
44,
45,
26,
27,
46,
47,
48,
28,
49,
29,
50,
30,
51,
30,
52
},
order {
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
50,
51,
52
},
conformers {
{
x {
{ 2, 10, 0 },
{ 65832, 10, -4 },
{ 40421, 10, -4 },
{ 22531, 10, -4 },
{ 57172, 10, -4 },
{ 48511, 10, -4 },
{ 39851, 10, -4 },
{ 56602, 10, -4 },
{ 53511, 10, -4 },
{ 65832, 10, -4 },
{ 75832, 10, -4 },
{ 70832, 10, -4 },
{ 48511, 10, -4 },
{ 57172, 10, -4 },
{ 48511, 10, -4 },
{ 48511, 10, -4 },
{ 39851, 10, -4 },
{ 39851, 10, -4 },
{ 31191, 10, -4 },
{ 43511, 10, -4 },
{ 48511, 10, -4 },
{ 31191, 10, -4 },
{ 48511, 10, -4 },
{ 37634, 10, -4 },
{ 57172, 10, -4 },
{ 41701, 10, -4 },
{ 27688, 10, -4 },
{ 35823, 10, -4 },
{ 2181, 10, -3 },
{ 25878, 10, -4 },
{ 67437, 10, -4 },
{ 76908, 10, -4 },
{ 81658, 10, -4 },
{ 75581, 10, -4 },
{ 66082, 10, -4 },
{ 42406, 10, -4 },
{ 46391, 10, -4 },
{ 39851, 10, -4 },
{ 33745, 10, -4 },
{ 37731, 10, -4 },
{ 54617, 10, -4 },
{ 50632, 10, -4 },
{ 25822, 10, -4 },
{ 42406, 10, -4 },
{ 46391, 10, -4 },
{ 54072, 10, -4 },
{ 62541, 10, -4 },
{ 60272, 10, -4 },
{ 47867, 10, -4 },
{ 25167, 10, -4 },
{ 38345, 10, -4 },
{ 15644, 10, -4 }
},
y {
{ 61374, 10, -4 },
{ -16374, 10, -4 },
{ 19503, 10, -4 },
{ -31374, 10, -4 },
{ -1375, 10, -4 },
{ -26374, 10, -4 },
{ -31374, 10, -4 },
{ 19503, 10, -4 },
{ 29014, 10, -4 },
{ 3625, 10, -4 },
{ 3625, 10, -4 },
{ 12286, 10, -4 },
{ 3625, 10, -4 },
{ -11374, 10, -4 },
{ 13626, 10, -4 },
{ -16374, 10, -4 },
{ -11374, 10, -4 },
{ -41374, 10, -4 },
{ -16374, 10, -4 },
{ 29014, 10, -4 },
{ -46374, 10, -4 },
{ -26374, 10, -4 },
{ -56374, 10, -4 },
{ 37104, 10, -4 },
{ -61374, 10, -4 },
{ 4624, 10, -3 },
{ 36059, 10, -4 },
{ 5433, 10, -3 },
{ 44149, 10, -4 },
{ 53284, 10, -4 },
{ -2363, 10, -4 },
{ -248, 10, -3 },
{ 5746, 10, -4 },
{ 16271, 10, -4 },
{ 16271, 10, -4 },
{ 4702, 10, -4 },
{ -2201, 10, -4 },
{ -5175, 10, -4 },
{ -40298, 10, -4 },
{ -47201, 10, -4 },
{ -47451, 10, -4 },
{ -40548, 10, -4 },
{ -13274, 10, -4 },
{ -55298, 10, -4 },
{ -62201, 10, -4 },
{ -66744, 10, -4 },
{ -64474, 10, -4 },
{ -56005, 10, -4 },
{ 46888, 10, -4 },
{ 30395, 10, -4 },
{ 59994, 10, -4 },
{ 43501, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
6,
6,
7,
8,
8,
9,
16,
17,
19,
24,
24,
26,
27,
28,
29
},
aid2 {
15,
20,
7,
16,
22,
9,
15,
20,
17,
19,
22,
26,
27,
28,
29,
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 { 703, 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 0
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB0000400000000000000000018000001600000003040
0000000000000001C000001E02080000000C2AC19A24320083000440AA03217210009200002C05
001A8821B80ED80A66B281B7399F310064CE0198A98798C8208E04000000000000000800000000
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 "1-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl
]-N-cyclopropyl-6-oxo-pyridazine-3-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 "1-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl
]-N-cyclopropyl-6-oxo-3-pyridazinecarboxamide"
},
{
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 "1-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl
]methyl]-N-cyclopropyl-6-oxopyridazine-3-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 "1-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl
]-N-cyclopropyl-6-oxopyridazine-3-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 "1-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl
]-N-cyclopropyl-6-oxidanylidene-pyridazine-3-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 "1-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl
]-N-cyclopropyl-6-keto-pyridazine-3-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/C21H22ClN5O3/c1-2-3-12-27-19(28)11-10-17(25-27)21
(29)26(16-8-9-16)13-18-23-24-20(30-18)14-4-6-15(22)7-5-14/h4-7,10-11,16H,2-3,8
-9,12-13H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SICOOYZLAMTQJH-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 { 28, 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 "427.1411173"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22ClN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN1C(=O)C=CC(=N1)C(=O)N(CC2=NN=C(O2)C3=CC=C(C=C3)Cl)C4C
C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN1C(=O)C=CC(=N1)C(=O)N(CC2=NN=C(O2)C3=CC=C(C=C3)Cl)C4C
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 { 919, 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 "427.1411173"
}
},
count {
heavy-atom 30,
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
}
}
}