PC-Compounds ::= {
{
id {
id cid 648222
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
9,
11,
11,
11,
12,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
22,
24,
25,
25,
26,
26,
27,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
24,
32,
27,
30,
28,
30,
23,
7,
11,
13,
12,
14,
18,
10,
10,
13,
22,
23,
49,
15,
16,
17,
13,
33,
34,
19,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
24,
46,
47,
21,
23,
21,
22,
25,
48,
26,
29,
27,
50,
28,
51,
28,
31,
52,
53,
54,
32,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
53,
54,
55,
56
},
conformers {
{
x {
{ 75102, 10, -4 },
{ 111656, 10, -4 },
{ 111656, 10, -4 },
{ 58232, 10, -4 },
{ 31831, 10, -4 },
{ 58271, 10, -4 },
{ 25111, 10, -4 },
{ 39867, 10, -4 },
{ 75934, 10, -4 },
{ 30078, 10, -4 },
{ 29789, 10, -4 },
{ 4963, 10, -3 },
{ 4095, 10, -3 },
{ 58232, 10, -4 },
{ 27748, 10, -4 },
{ 39579, 10, -4 },
{ 2, 10, 0 },
{ 6695, 10, -3 },
{ 66873, 10, -4 },
{ 84873, 10, -4 },
{ 75934, 10, -4 },
{ 84873, 10, -4 },
{ 66873, 10, -4 },
{ 66989, 10, -4 },
{ 93534, 10, -4 },
{ 93534, 10, -4 },
{ 102194, 10, -4 },
{ 102194, 10, -4 },
{ 58922, 10, -4 },
{ 117492, 10, -4 },
{ 62048, 10, -4 },
{ 72048, 10, -4 },
{ 45663, 10, -4 },
{ 53634, 10, -4 },
{ 56089, 10, -4 },
{ 52131, 10, -4 },
{ 21679, 10, -4 },
{ 26482, 10, -4 },
{ 33818, 10, -4 },
{ 38313, 10, -4 },
{ 45648, 10, -4 },
{ 40844, 10, -4 },
{ 21266, 10, -4 },
{ 13931, 10, -4 },
{ 18734, 10, -4 },
{ 7306, 10, -3 },
{ 69048, 10, -4 },
{ 76006, 10, -4 },
{ 76006, 10, -4 },
{ 93534, 10, -4 },
{ 93534, 10, -4 },
{ 53018, 10, -4 },
{ 122101, 10, -4 },
{ 122101, 10, -4 },
{ 58423, 10, -4 },
{ 75712, 10, -4 }
},
y {
{ -2402, 10, -3 },
{ 8987, 10, -4 },
{ 25082, 10, -4 },
{ 27276, 10, -4 },
{ -7376, 10, -4 },
{ -3207, 10, -4 },
{ 3, 10, -3 },
{ 6668, 10, -4 },
{ 27381, 10, -4 },
{ 8709, 10, -4 },
{ -17166, 10, -4 },
{ -824, 10, -3 },
{ -3274, 10, -4 },
{ 6793, 10, -4 },
{ -26955, 10, -4 },
{ -19207, 10, -4 },
{ -15124, 10, -4 },
{ -8173, 10, -4 },
{ 11826, 10, -4 },
{ 12035, 10, -4 },
{ 6688, 10, -4 },
{ 22035, 10, -4 },
{ 22243, 10, -4 },
{ -18173, 10, -4 },
{ 7035, 10, -4 },
{ 27035, 10, -4 },
{ 12035, 10, -4 },
{ 22035, 10, -4 },
{ -24082, 10, -4 },
{ 17035, 10, -4 },
{ -33581, 10, -4 },
{ -33542, 10, -4 },
{ -13005, 10, -4 },
{ -12974, 10, -4 },
{ 12611, 10, -4 },
{ 5693, 10, -4 },
{ -25689, 10, -4 },
{ -33024, 10, -4 },
{ -28221, 10, -4 },
{ -25276, 10, -4 },
{ -20473, 10, -4 },
{ -13138, 10, -4 },
{ -9055, 10, -4 },
{ -13858, 10, -4 },
{ -21194, 10, -4 },
{ -9226, 10, -4 },
{ -2339, 10, -4 },
{ 488, 10, -4 },
{ 33581, 10, -4 },
{ 835, 10, -4 },
{ 33235, 10, -4 },
{ -22189, 10, -4 },
{ 12887, 10, -4 },
{ 21182, 10, -4 },
{ -38611, 10, -4 },
{ -38544, 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
},
aid1 {
1,
1,
5,
5,
7,
8,
8,
9,
9,
19,
19,
20,
20,
20,
22,
24,
25,
26,
27,
29,
31
},
aid2 {
24,
32,
7,
13,
10,
10,
13,
22,
23,
21,
23,
21,
22,
25,
26,
29,
27,
28,
28,
31,
32
}
}
}
}
}
},
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 { 728, 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 8
},
{
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 7
},
{
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 '00000371E07BB8000000000000000000000000000001624480003040
0000000000004881F000001E00180000000C8CE19B0733DE87C80440AA02AF72F4008208032522
801D88019EECC89F663AC4FDBBB7392AE6D41BDEE987B8D1130E20400102000240004080020400
048000000000000000'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 "7-[[(1-tert-butyltetrazol-5-yl)methyl-(2-furylmethyl)amino
]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one"
},
{
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 "7-[[(1-tert-butyl-5-tetrazolyl)methyl-(2-furanylmethyl)ami
no]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one"
},
{
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 "7-[[(1-tert-butyltetrazol-5-yl)methyl-(furan-2-ylme
thyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one"
},
{
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 "7-[[(1-tert-butyltetrazol-5-yl)methyl-(furan-2-ylmethyl)am
ino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one"
},
{
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 "7-[[(1-tert-butyl-1,2,3,4-tetrazol-5-yl)methyl-(furan-2-yl
methyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one"
},
{
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 "7-[[(1-tert-butyltetrazol-5-yl)methyl-(2-furfuryl)amino]me
thyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H24N6O4/c1-22(2,3)28-20(24-25-26-28)12-27(11-1
6-5-4-6-30-16)10-15-7-14-8-18-19(32-13-31-18)9-17(14)23-21(15)29/h4-9H,10-13H2
,1-3H3,(H,23,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PNECGUUYYFRKDY-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 { 17, 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 "436.18590327"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H24N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)N1C(=NN=N1)CN(CC2=CC=CO2)CC3=CC4=CC5=C(C=C4NC3=O)O
CO5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)N1C(=NN=N1)CN(CC2=CC=CO2)CC3=CC4=CC5=C(C=C4NC3=O)O
CO5"
},
{
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 { 108, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.18590327"
}
},
count {
heavy-atom 32,
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
}
}
}