PC-Compounds ::= {
{
id {
id cid 5493381
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27
},
aid2 {
15,
17,
28,
43,
28,
6,
8,
10,
9,
29,
8,
9,
30,
11,
12,
13,
14,
15,
16,
17,
18,
19,
31,
20,
32,
22,
23,
33,
24,
25,
34,
21,
35,
21,
36,
28,
26,
37,
26,
38,
27,
39,
27,
40,
41,
42
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop 5,
lbottom 7,
right 11,
rtop 16,
rbottom 15,
parity opposite,
type planar
},
planar {
left 9,
ltop 6,
lbottom 7,
right 12,
rtop 17,
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,
42,
43
},
conformers {
{
x {
{ 69654, 10, -4 },
{ 2181, 10, -3 },
{ 38041, 10, -4 },
{ 55361, 10, -4 },
{ 46701, 10, -4 },
{ 38611, 10, -4 },
{ 51701, 10, -4 },
{ 54791, 10, -4 },
{ 41701, 10, -4 },
{ 46701, 10, -4 },
{ 64302, 10, -4 },
{ 35823, 10, -4 },
{ 38041, 10, -4 },
{ 55361, 10, -4 },
{ 71733, 10, -4 },
{ 66381, 10, -4 },
{ 25878, 10, -4 },
{ 3989, 10, -3 },
{ 38041, 10, -4 },
{ 55361, 10, -4 },
{ 46701, 10, -4 },
{ 81244, 10, -4 },
{ 75891, 10, -4 },
{ 2, 10, 0 },
{ 34013, 10, -4 },
{ 83323, 10, -4 },
{ 24067, 10, -4 },
{ 46701, 10, -4 },
{ 32714, 10, -4 },
{ 55345, 10, -4 },
{ 32671, 10, -4 },
{ 6073, 10, -3 },
{ 61773, 10, -4 },
{ 46056, 10, -4 },
{ 32671, 10, -4 },
{ 6073, 10, -3 },
{ 85851, 10, -4 },
{ 7718, 10, -3 },
{ 13834, 10, -4 },
{ 36534, 10, -4 },
{ 89219, 10, -4 },
{ 20423, 10, -4 },
{ 38041, 10, -4 }
},
y {
{ 24508, 10, -4 },
{ 18546, 10, -4 },
{ -39752, 10, -4 },
{ -39752, 10, -4 },
{ 5248, 10, -4 },
{ 11126, 10, -4 },
{ 20636, 10, -4 },
{ 11126, 10, -4 },
{ 20636, 10, -4 },
{ -4752, 10, -4 },
{ 8036, 10, -4 },
{ 28726, 10, -4 },
{ -9752, 10, -4 },
{ -9752, 10, -4 },
{ 14727, 10, -4 },
{ -1746, 10, -4 },
{ 27681, 10, -4 },
{ 37862, 10, -4 },
{ -19752, 10, -4 },
{ -19752, 10, -4 },
{ -24752, 10, -4 },
{ 11637, 10, -4 },
{ -4836, 10, -4 },
{ 35771, 10, -4 },
{ 45952, 10, -4 },
{ 1855, 10, -4 },
{ 44907, 10, -4 },
{ -34752, 10, -4 },
{ 921, 10, -3 },
{ 25652, 10, -4 },
{ -6652, 10, -4 },
{ -6652, 10, -4 },
{ -5895, 10, -4 },
{ 3851, 10, -3 },
{ -22852, 10, -4 },
{ -22852, 10, -4 },
{ 15785, 10, -4 },
{ -10901, 10, -4 },
{ 35123, 10, -4 },
{ 51616, 10, -4 },
{ -61, 10, -4 },
{ 49923, 10, -4 },
{ -45952, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
13,
14,
19,
20
},
aid2 {
13,
14,
19,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 912, 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 7
},
{
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 3
},
{
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 '00000371C07B38000000000000000000000000000001600000003040
80000000000000010000001E00180800000C0C81980031C882E202008802A4D248008204002502
001CA801006CC8882632C095918471087CC00348D9E798D9239E08000000000000001000000000
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 "4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,
4-triazolidin-1-yl]benzoic acid"
},
{
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 "4-[(3Z,5E)-3,5-bis(6-oxo-1-cyclohexa-2,4-dienylidene)-1,2,
4-triazolidin-1-yl]benzoic acid"
},
{
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 "4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1
-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid"
},
{
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 "4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,
4-triazolidin-1-yl]benzoic acid"
},
{
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 "4-[(3Z,5E)-3,5-bis(6-oxidanylidenecyclohexa-2,4-dien-1-yli
dene)-1,2,4-triazolidin-1-yl]benzoic acid"
},
{
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 "4-[(3Z,5E)-3,5-bis(6-ketocyclohexa-2,4-dien-1-ylidene)-1,2
,4-triazolidin-1-yl]benzoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4
-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,22-23H,(H,27,28)/b19-1
5-,20-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FMSOAWSKCWYLBB-VBGLAJCLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "373.10625597"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H15N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "373.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=C2NC(=C3C=CC=CC3=O)N(N2)C4=CC=C(C=C4)C(=O)O)C(=O)C=
C1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=C/C(=C/2\N/C(=C\3/C=CC=CC3=O)/N(N2)C4=CC=C(C=C4)C(=O)O)
/C(=O)C=C1"
},
{
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 { 987, 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 "373.10625597"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}