PC-Compounds ::= {
{
id {
id cid 56642952
},
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
},
element {
s,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
13,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
21,
21,
21,
22,
22,
23
},
aid2 {
16,
23,
7,
19,
10,
20,
6,
14,
31,
20,
35,
17,
10,
11,
14,
12,
13,
15,
12,
13,
24,
25,
26,
27,
28,
29,
30,
17,
18,
21,
22,
32,
20,
33,
34,
36,
37,
38,
23,
39,
40
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 2,
right 17,
rtop 16,
rbottom 21,
parity same,
type planar
},
planar {
left 8,
ltop 10,
lbottom 11,
right 14,
rtop 27,
rbottom 5,
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,
39,
40
},
conformers {
{
x {
{ 80052, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63871, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 66962, 10, -4 },
{ 76962, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 31951, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 5135, 10, -3 },
{ 57975, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 40611, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 63317, 10, -4 },
{ 80606, 10, -4 }
},
y {
{ 48184, 10, -4 },
{ 17306, 10, -4 },
{ -27694, 10, -4 },
{ -2694, 10, -4 },
{ -12694, 10, -4 },
{ -2694, 10, -4 },
{ 27306, 10, -4 },
{ -27694, 10, -4 },
{ -47694, 10, -4 },
{ -32694, 10, -4 },
{ -32694, 10, -4 },
{ -42694, 10, -4 },
{ -42694, 10, -4 },
{ -17694, 10, -4 },
{ -57694, 10, -4 },
{ 42306, 10, -4 },
{ 32306, 10, -4 },
{ 48184, 10, -4 },
{ 12306, 10, -4 },
{ 2306, 10, -4 },
{ 27306, 10, -4 },
{ 57694, 10, -4 },
{ 57694, 10, -4 },
{ -29594, 10, -4 },
{ -45794, 10, -4 },
{ -45794, 10, -4 },
{ -14594, 10, -4 },
{ -57694, 10, -4 },
{ -63894, 10, -4 },
{ -57694, 10, -4 },
{ -15794, 10, -4 },
{ 46268, 10, -4 },
{ 18132, 10, -4 },
{ 11229, 10, -4 },
{ 406, 10, -4 },
{ 21936, 10, -4 },
{ 24206, 10, -4 },
{ 32675, 10, -4 },
{ 6271, 10, -3 },
{ 6271, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
16,
18,
22
},
aid2 {
16,
23,
18,
22,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 593, 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 2
},
{
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 6
},
{
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 '00000371E07B30004000000000000000000000000001200000002000
00000000000000018000001E041C0000000C0CE5D006B20180720008AC03A17650020300802008
125AA8997000D80A20A2A011108000002090002889C70000000000000000000000000000000000
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 "N
'-[(E)-(4-methyl-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-[(E)-1-(2-thieny
l)ethylideneamino]oxy-acetohydrazide"
},
{
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 "N
'-[(E)-(4-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-[(E)-1-thiophen-2
-ylethylideneamino]oxyacetohydrazide"
},
{
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 "N'-[(E)-(4-methyl-6-oxocyclohexa-2,4-di
en-1-ylidene)methyl]-2-[(E)-1-thiophen-2-ylethylideneamino]oxyacetohydr
azide"
},
{
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 "N
'-[(E)-(4-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-2-[(E)-1-thiophen-2
-ylethylideneamino]oxyacetohydrazide"
},
{
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 "N
'-[(E)-(4-methyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-2-[(E)-1
-thiophen-2-ylethylideneamino]oxy-ethanehydrazide"
},
{
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 "N
'-[(E)-(6-keto-4-methyl-cyclohexa-2,4-dien-1-ylidene)methyl]-2-[(E)-1-(2-thien
yl)ethylideneamino]oxy-acetohydrazide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H17N3O3S/c1-11-5-6-13(14(20)8-11)9-17-18-16(21
)10-22-19-12(2)15-4-3-7-23-15/h3-9,17H,10H2,1-2H3,(H,18,21)/b13-9+,19-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FNKHPGGYOGLDBL-TYZGEJJWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "331.09906259"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H17N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "331.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=O)C(=CNNC(=O)CON=C(C)C2=CC=CS2)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 "CC1=CC(=O)/C(=C/NNC(=O)CO/N=C(\C)/C2=CC=CS2)/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 { 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 "331.09906259"
}
},
count {
heavy-atom 23,
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
}
}
}