PC-Compounds ::= {
{
id {
id cid 24762085
},
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,
45,
46
},
element {
s,
o,
o,
o,
o,
n,
n,
n,
n,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
17,
20,
20,
20,
23,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28
},
aid2 {
18,
21,
19,
22,
27,
46,
29,
19,
21,
36,
8,
22,
41,
24,
43,
10,
18,
21,
14,
15,
19,
16,
17,
23,
18,
22,
30,
31,
16,
32,
17,
33,
34,
35,
24,
25,
26,
37,
38,
39,
40,
27,
42,
28,
44,
29,
29,
45
},
order {
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 20,
ltop 25,
lbottom 26,
right 24,
rtop 8,
rbottom 40,
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,
45,
46
},
conformers {
{
x {
{ 82295, 10, -4 },
{ 63848, 10, -4 },
{ 91431, 10, -4 },
{ 100091, 10, -4 },
{ 117411, 10, -4 },
{ 65659, 10, -4 },
{ 108751, 10, -4 },
{ 108751, 10, -4 },
{ 90385, 10, -4 },
{ 80604, 10, -4 },
{ 49836, 10, -4 },
{ 29945, 10, -4 },
{ 100091, 10, -4 },
{ 45768, 10, -4 },
{ 43958, 10, -4 },
{ 35823, 10, -4 },
{ 34013, 10, -4 },
{ 91431, 10, -4 },
{ 59781, 10, -4 },
{ 117411, 10, -4 },
{ 75604, 10, -4 },
{ 100091, 10, -4 },
{ 2, 10, 0 },
{ 117411, 10, -4 },
{ 108751, 10, -4 },
{ 126072, 10, -4 },
{ 108751, 10, -4 },
{ 126072, 10, -4 },
{ 117411, 10, -4 },
{ 106197, 10, -4 },
{ 102211, 10, -4 },
{ 49413, 10, -4 },
{ 4648, 10, -3 },
{ 33301, 10, -4 },
{ 30368, 10, -4 },
{ 63137, 10, -4 },
{ 19352, 10, -4 },
{ 13834, 10, -4 },
{ 20648, 10, -4 },
{ 122781, 10, -4 },
{ 114121, 10, -4 },
{ 103382, 10, -4 },
{ 103382, 10, -4 },
{ 131441, 10, -4 },
{ 131441, 10, -4 },
{ 94722, 10, -4 }
},
y {
{ 2366, 10, -3 },
{ 47272, 10, -4 },
{ 7728, 10, -4 },
{ -37272, 10, -4 },
{ -47272, 10, -4 },
{ 30047, 10, -4 },
{ 7728, 10, -4 },
{ -2272, 10, -4 },
{ 37673, 10, -4 },
{ 39752, 10, -4 },
{ 37092, 10, -4 },
{ 35001, 10, -4 },
{ 22728, 10, -4 },
{ 27956, 10, -4 },
{ 45182, 10, -4 },
{ 26911, 10, -4 },
{ 44136, 10, -4 },
{ 27728, 10, -4 },
{ 38137, 10, -4 },
{ -17272, 10, -4 },
{ 31092, 10, -4 },
{ 12728, 10, -4 },
{ 33956, 10, -4 },
{ -7272, 10, -4 },
{ -22272, 10, -4 },
{ -22272, 10, -4 },
{ -32272, 10, -4 },
{ -32272, 10, -4 },
{ -37272, 10, -4 },
{ 21651, 10, -4 },
{ 28554, 10, -4 },
{ 2294, 10, -3 },
{ 50846, 10, -4 },
{ 21247, 10, -4 },
{ 49152, 10, -4 },
{ 24383, 10, -4 },
{ 40122, 10, -4 },
{ 33308, 10, -4 },
{ 2779, 10, -3 },
{ -4172, 10, -4 },
{ 10828, 10, -4 },
{ -19172, 10, -4 },
{ -5372, 10, -4 },
{ -19172, 10, -4 },
{ -35372, 10, -4 },
{ -34172, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
9,
9,
10,
11,
11,
12,
12,
14,
15
},
aid2 {
18,
21,
10,
18,
21,
14,
15,
16,
17,
16,
17
}
}
}
}
}
},
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 { 743, 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 8
},
{
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 4
},
{
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 '00000371E07BB8004000000000000000000000000001600000003040
0000000000000001C000001E04180800000C04C1DA04331082E20208AE02A17670029200826420
1B1FA8817004C888203AA0DD1184610870D9020889871888008E40000000000000008000000000
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-[5-[2-[2-[(Z)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylid
ene)methyl]hydrazino]-2-oxo-ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-benzamide"
},
{
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-[5-[2-[[(Z)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene
)methyl]hydrazo]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide"
},
{
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-[5-[2-[2-[(Z)-(3-hydroxy-4-oxocyclohexa-2,
5-dien-1-ylidene)methyl]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methy
lbenzamide"
},
{
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-[5-[2-[2-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylide
ne)methyl]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide"
},
{
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-methyl-N-[5-[2-oxidanylidene-2-[2-[(Z)-(3-oxidanyl-4-oxi
danylidene-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]ethyl]-1,3,4-thiadia
zol-2-yl]benzamide"
},
{
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-[5-[2-[N
'-[(Z)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-2-keto
-ethyl]-1,3,4-thiadiazol-2-yl]-4-methyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H17N5O4S/c1-11-2-5-13(6-3-11)18(28)21-19-24-23
-17(29-19)9-16(27)22-20-10-12-4-7-14(25)15(26)8-12/h2-8,10,20,26H,9H2,1H3,(H,2
2,27)(H,21,24,28)/b12-10-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VLHADGJJTQLKSX-BENRWUELSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 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 "411.10012521"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H17N5O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.4"
},
{
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=C(C=C1)C(=O)NC2=NN=C(S2)CC(=O)NNC=C3C=CC(=O)C(=C3)O"
},
{
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=C(C=C1)C(=O)NC2=NN=C(S2)CC(=O)NN/C=C\3/C=CC(=O)C(=C
3)O"
},
{
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 { 162, 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 "411.10012521"
}
},
count {
heavy-atom 29,
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
}
}
}