PC-Compounds ::= {
{
id {
id cid 53299652
},
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
},
element {
o,
n,
n,
n,
n,
n,
n,
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,
2,
2,
2,
3,
3,
4,
4,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
16,
3,
8,
14,
5,
36,
5,
14,
15,
17,
16,
18,
9,
10,
25,
11,
26,
27,
12,
28,
29,
13,
30,
31,
13,
32,
33,
34,
35,
15,
16,
18,
19,
22,
20,
37,
21,
23,
22,
24,
38,
39,
40,
41,
42,
43,
44
},
order {
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 14,
ltop 2,
lbottom 4,
right 15,
rtop 6,
rbottom 16,
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
},
conformers {
{
x {
{ 72622, 10, -4 },
{ 73667, 10, -4 },
{ 83448, 10, -4 },
{ 81757, 10, -4 },
{ 88448, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 66236, 10, -4 },
{ 56725, 10, -4 },
{ 68315, 10, -4 },
{ 49294, 10, -4 },
{ 60883, 10, -4 },
{ 51373, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 37702, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72132, 10, -4 },
{ 59636, 10, -4 },
{ 51839, 10, -4 },
{ 716, 10, -2 },
{ 74063, 10, -4 },
{ 46008, 10, -4 },
{ 43545, 10, -4 },
{ 57973, 10, -4 },
{ 65769, 10, -4 },
{ 45176, 10, -4 },
{ 5051, 10, -3 },
{ 8597, 10, -3 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 }
},
y {
{ 26381, 10, -4 },
{ -3564, 10, -4 },
{ -5643, 10, -4 },
{ 10449, 10, -4 },
{ 3017, 10, -4 },
{ 6381, 10, -4 },
{ 26381, 10, -4 },
{ -10255, 10, -4 },
{ -7165, 10, -4 },
{ -20037, 10, -4 },
{ -13856, 10, -4 },
{ -26728, 10, -4 },
{ -23638, 10, -4 },
{ 6381, 10, -4 },
{ 11381, 10, -4 },
{ 21381, 10, -4 },
{ 11381, 10, -4 },
{ 21381, 10, -4 },
{ 6035, 10, -4 },
{ 11173, 10, -4 },
{ 2159, 10, -3 },
{ 26728, 10, -4 },
{ 614, 10, -3 },
{ 26623, 10, -4 },
{ -12171, 10, -4 },
{ -1691, 10, -4 },
{ -3348, 10, -4 },
{ -25295, 10, -4 },
{ -17714, 10, -4 },
{ -8598, 10, -4 },
{ -16179, 10, -4 },
{ -32202, 10, -4 },
{ -30545, 10, -4 },
{ -23854, 10, -4 },
{ -29778, 10, -4 },
{ -11307, 10, -4 },
{ -165, 10, -4 },
{ 32928, 10, -4 },
{ 11497, 10, -4 },
{ 3019, 10, -4 },
{ 782, 10, -4 },
{ 3198, 10, -3 },
{ 29744, 10, -4 },
{ 21266, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
19,
20,
21
},
aid2 {
18,
19,
22,
20,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.06.29"
},
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 { 777, 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 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 1
},
{
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 '00000371E07BA0000000000000000000000000000001000000003040
80000000000000800000001E00180000000C28C18004030002020000AA03257254008000002000
00142800B800588840020081000400000080020880431000000000000000000000000000000000
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 "(3E)-3-(1-cyclohexyl-2H-tetrazol-5-ylidene)-6,7-dimethyl-q
uinoxalin-2-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 "(3E)-3-(1-cyclohexyl-2H-tetrazol-5-ylidene)-6,7-dimethyl-2
-quinoxalinone"
},
{
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 "(3E)-3-(1-cyclohexyl-2H-tetrazol-5-ylidene)-
6,7-dimethylquinoxalin-2-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 "(3E)-3-(1-cyclohexyl-2H-tetrazol-5-ylidene)-6,7-dimethylqu
inoxalin-2-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 "(3E)-3-(1-cyclohexyl-2H-1,2,3,4-tetrazol-5-ylidene)-6,7-di
methyl-quinoxalin-2-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 "(3E)-3-(1-cyclohexyl-2H-tetrazol-5-ylidene)-6,7-dimethyl-q
uinoxalin-2-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/C17H20N6O/c1-10-8-13-14(9-11(10)2)19-17(24)15(18-
13)16-20-21-22-23(16)12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3,(H,20,22)/b16-15-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OKIYJOBYWBWDQT-NXVVXOECSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "324.16985928"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H20N6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "324.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=NC(=C3N=NNN3C4CCCCC4)C(=O)N=C2C=C1C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=N/C(=C\3/N=NNN3C4CCCCC4)/C(=O)N=C2C=C1C"
},
{
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 { 818, 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 "324.16985928"
}
},
count {
heavy-atom 24,
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
}
}
}