PC-Compounds ::= {
{
id {
id cid 53299651
},
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
},
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,
c,
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,
5,
5,
6,
6,
8,
8,
8,
9,
10,
10,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
17,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
18,
4,
8,
9,
10,
13,
7,
30,
11,
18,
7,
9,
15,
26,
27,
13,
11,
16,
17,
14,
16,
19,
18,
17,
20,
21,
22,
28,
29,
31,
32,
33,
34,
35,
36,
23,
37,
24,
38,
25,
39,
25,
40,
41
},
order {
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 2,
lbottom 6,
right 13,
rtop 3,
rbottom 18,
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
},
conformers {
{
x {
{ 72622, 10, -4 },
{ 73667, 10, -4 },
{ 55301, 10, -4 },
{ 83448, 10, -4 },
{ 55301, 10, -4 },
{ 81757, 10, -4 },
{ 88448, 10, -4 },
{ 66236, 10, -4 },
{ 72622, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 28641, 10, -4 },
{ 63961, 10, -4 },
{ 28641, 10, -4 },
{ 68315, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 63961, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 60883, 10, -4 },
{ 77825, 10, -4 },
{ 62962, 10, -4 },
{ 79904, 10, -4 },
{ 72473, 10, -4 },
{ 6295, 10, -3 },
{ 60487, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 8597, 10, -3 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 },
{ 23121, 10, -4 },
{ 14643, 10, -4 },
{ 16879, 10, -4 },
{ 54987, 10, -4 },
{ 82433, 10, -4 },
{ 58355, 10, -4 },
{ 85801, 10, -4 },
{ 73762, 10, -4 }
},
y {
{ 32817, 10, -4 },
{ 2872, 10, -4 },
{ 12817, 10, -4 },
{ 793, 10, -4 },
{ 32817, 10, -4 },
{ 16884, 10, -4 },
{ 9453, 10, -4 },
{ -3819, 10, -4 },
{ 12817, 10, -4 },
{ 17817, 10, -4 },
{ 27817, 10, -4 },
{ 17609, 10, -4 },
{ 17817, 10, -4 },
{ 28025, 10, -4 },
{ -13601, 10, -4 },
{ 12471, 10, -4 },
{ 33164, 10, -4 },
{ 27817, 10, -4 },
{ 12576, 10, -4 },
{ 33059, 10, -4 },
{ -20292, 10, -4 },
{ -16691, 10, -4 },
{ -30074, 10, -4 },
{ -26472, 10, -4 },
{ -33164, 10, -4 },
{ 1439, 10, -4 },
{ -6142, 10, -4 },
{ 6271, 10, -4 },
{ 39363, 10, -4 },
{ -4871, 10, -4 },
{ 17933, 10, -4 },
{ 9455, 10, -4 },
{ 7218, 10, -4 },
{ 38416, 10, -4 },
{ 36179, 10, -4 },
{ 27701, 10, -4 },
{ -18376, 10, -4 },
{ -12542, 10, -4 },
{ -34222, 10, -4 },
{ -28388, 10, -4 },
{ -39228, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
12,
12,
14,
15,
15,
21,
22,
23,
24
},
aid2 {
11,
16,
17,
14,
16,
17,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 792, 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 2
},
{
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
80000000000000810000001E00180000000C08C19804330082020000AA03257254008200002000
001CA800B804D88860228091118420086080020888471080000E00000000000000000000000000
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-benzyl-2H-tetrazol-5-ylidene)-6,7-dimethyl-quino
xalin-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)-6,7-dimethyl-3-[1-(phenylmethyl)-2H-tetrazol-5-yliden
e]-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-benzyl-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-benzyl-2H-tetrazol-5-ylidene)-6,7-dimethylquinox
alin-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)-6,7-dimethyl-3-[1-(phenylmethyl)-2H-1,2,3,4-tetrazol-
5-ylidene]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-benzyl-2H-tetrazol-5-ylidene)-6,7-dimethyl-quino
xalin-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/C18H16N6O/c1-11-8-14-15(9-12(11)2)20-18(25)16(19-
14)17-21-22-23-24(17)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,21,23)/b17-16-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JZPMUCZSAZGZME-MSUUIHNZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "332.13855916"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H16N6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.4"
},
{
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=NNN3CC4=CC=CC=C4)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=NNN3CC4=CC=CC=C4)/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 "332.13855916"
}
},
count {
heavy-atom 25,
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
}
}
}