PC-Compounds ::= {
{
id {
id cid 57379389
},
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
},
element {
br,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
22,
22,
23,
23,
24,
25
},
aid2 {
24,
21,
4,
9,
12,
7,
28,
7,
12,
13,
19,
20,
21,
10,
11,
14,
16,
15,
17,
13,
21,
18,
26,
18,
27,
29,
30,
31,
32,
33,
34,
35,
20,
22,
23,
24,
36,
25,
37,
25,
38
},
order {
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 3,
lbottom 5,
right 13,
rtop 21,
rbottom 6,
parity opposite,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 68962, 10, -4 },
{ 81757, 10, -4 },
{ 88448, 10, -4 },
{ 73667, 10, -4 },
{ 55301, 10, -4 },
{ 83448, 10, -4 },
{ 55301, 10, -4 },
{ 88448, 10, -4 },
{ 85358, 10, -4 },
{ 9823, 10, -3 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 9205, 10, -3 },
{ 104921, 10, -4 },
{ 75577, 10, -4 },
{ 10132, 10, -3 },
{ 101831, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 90134, 10, -4 },
{ 110986, 10, -4 },
{ 94615, 10, -4 },
{ 76866, 10, -4 },
{ 69512, 10, -4 },
{ 74288, 10, -4 },
{ 95424, 10, -4 },
{ 103236, 10, -4 },
{ 107217, 10, -4 },
{ 10598, 10, -3 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 23284, 10, -4 }
},
y {
{ -845, 10, -3 },
{ 15452, 10, -4 },
{ -4141, 10, -4 },
{ -11572, 10, -4 },
{ -18154, 10, -4 },
{ -8208, 10, -4 },
{ -20233, 10, -4 },
{ 11792, 10, -4 },
{ 3291, 10, -4 },
{ 12801, 10, -4 },
{ 1211, 10, -4 },
{ -8208, 10, -4 },
{ -3208, 10, -4 },
{ 20233, 10, -4 },
{ 8643, 10, -4 },
{ 1488, 10, -3 },
{ -8299, 10, -4 },
{ 18154, 10, -4 },
{ -3208, 10, -4 },
{ 6792, 10, -4 },
{ 6792, 10, -4 },
{ -8555, 10, -4 },
{ 12138, 10, -4 },
{ -3416, 10, -4 },
{ 7, 10, -1 },
{ 26129, 10, -4 },
{ 7354, 10, -4 },
{ -10924, 10, -4 },
{ 20945, 10, -4 },
{ 16169, 10, -4 },
{ 8816, 10, -4 },
{ -10215, 10, -4 },
{ -14196, 10, -4 },
{ -6383, 10, -4 },
{ 22761, 10, -4 },
{ -14754, 10, -4 },
{ 18338, 10, -4 },
{ 10121, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
14,
15,
19,
19,
20,
22,
23,
24
},
aid2 {
10,
11,
14,
15,
18,
18,
20,
22,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 796, 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 '00000371C07BA0000010000000000000000000000001000000003040
80000000000000810000001E00580000018C0881980033C082020000AA03257254008204002100
001CA800B044D8886022C0919184200860800248C8671080400E00000200000200000000040000
040000000000000000'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 "(3Z)-6-bromo-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylide
ne]quinoxalin-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 "(3Z)-6-bromo-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylide
ne]-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 "(3Z)-6-bromo-3-[1-(2,6-dimethylphenyl)-2H-te
trazol-5-ylidene]quinoxalin-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 "(3Z)-6-bromo-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylide
ne]quinoxalin-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 "(3Z)-6-bromanyl-3-[1-(2,6-dimethylphenyl)-2H-1,2,3,4-tetra
zol-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 "(3Z)-6-bromo-3-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylide
ne]quinoxalin-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/C17H13BrN6O/c1-9-4-3-5-10(2)15(9)24-16(21-22-23-2
4)14-17(25)20-12-7-6-11(18)8-13(12)19-14/h3-8H,1-2H3,(H,21,23)/b16-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NAUUZOVDKFLMGZ-JQIJEIRASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "396.03342"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H13BrN6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(=CC=C1)C)N2C(=C3C(=O)N=C4C=CC(=CC4=N3)Br)N=NN2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(=CC=C1)C)N2/C(=C/3\C(=O)N=C4C=CC(=CC4=N3)Br)/N=NN2"
},
{
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 "396.03342"
}
},
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
}
}
}