PC-Compounds ::= {
{
id {
id cid 56642893
},
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,
47,
48,
49
},
element {
s,
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,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
13,
13,
14,
14,
14,
15,
15,
15,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
17,
18,
12,
16,
26,
6,
11,
15,
12,
13,
10,
16,
17,
9,
17,
24,
44,
11,
12,
14,
19,
20,
31,
32,
33,
34,
35,
36,
18,
37,
38,
21,
39,
22,
40,
23,
41,
23,
42,
43,
25,
45,
26,
27,
28,
29,
46,
30,
47,
30,
48,
49
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 9,
right 17,
rtop 7,
rbottom 1,
parity opposite,
type planar
},
planar {
left 24,
ltop 9,
lbottom 45,
right 25,
rtop 27,
rbottom 26,
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,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
conformers {
{
x {
{ 80139, 10, -4 },
{ 50768, 10, -4 },
{ 85897, 10, -4 },
{ 36362, 10, -4 },
{ 56527, 10, -4 },
{ 49836, 10, -4 },
{ 72049, 10, -4 },
{ 62343, 10, -4 },
{ 62343, 10, -4 },
{ 64617, 10, -4 },
{ 65662, 10, -4 },
{ 54836, 10, -4 },
{ 3989, 10, -3 },
{ 74323, 10, -4 },
{ 54448, 10, -4 },
{ 8183, 10, -3 },
{ 71003, 10, -4 },
{ 8683, 10, -3 },
{ 35823, 10, -4 },
{ 34013, 10, -4 },
{ 25878, 10, -4 },
{ 24067, 10, -4 },
{ 2, 10, 0 },
{ 53683, 10, -4 },
{ 53683, 10, -4 },
{ 45022, 10, -4 },
{ 62343, 10, -4 },
{ 45022, 10, -4 },
{ 62343, 10, -4 },
{ 53683, 10, -4 },
{ 77423, 10, -4 },
{ 79692, 10, -4 },
{ 71223, 10, -4 },
{ 60512, 10, -4 },
{ 53159, 10, -4 },
{ 48383, 10, -4 },
{ 90979, 10, -4 },
{ 91846, 10, -4 },
{ 39467, 10, -4 },
{ 36534, 10, -4 },
{ 23356, 10, -4 },
{ 20423, 10, -4 },
{ 13834, 10, -4 },
{ 67712, 10, -4 },
{ 48313, 10, -4 },
{ 67712, 10, -4 },
{ 39653, 10, -4 },
{ 67712, 10, -4 },
{ 53683, 10, -4 }
},
y {
{ 717, 10, -4 },
{ 10207, 10, -4 },
{ 25944, 10, -4 },
{ -25215, 10, -4 },
{ 35434, 10, -4 },
{ 28002, 10, -4 },
{ 1473, 10, -3 },
{ -215, 10, -4 },
{ -10215, 10, -4 },
{ 21421, 10, -4 },
{ 31366, 10, -4 },
{ 19342, 10, -4 },
{ 29048, 10, -4 },
{ 36366, 10, -4 },
{ 45215, 10, -4 },
{ 16809, 10, -4 },
{ 4785, 10, -4 },
{ 8149, 10, -4 },
{ 38183, 10, -4 },
{ 20957, 10, -4 },
{ 39228, 10, -4 },
{ 22003, 10, -4 },
{ 31138, 10, -4 },
{ -15215, 10, -4 },
{ -25215, 10, -4 },
{ -30215, 10, -4 },
{ -30215, 10, -4 },
{ -40215, 10, -4 },
{ -40215, 10, -4 },
{ -45215, 10, -4 },
{ 30997, 10, -4 },
{ 39466, 10, -4 },
{ 41736, 10, -4 },
{ 46504, 10, -4 },
{ 5128, 10, -3 },
{ 43926, 10, -4 },
{ 3541, 10, -4 },
{ 11793, 10, -4 },
{ 43199, 10, -4 },
{ 15294, 10, -4 },
{ 44892, 10, -4 },
{ 16987, 10, -4 },
{ 31786, 10, -4 },
{ -13315, 10, -4 },
{ -12115, 10, -4 },
{ -27115, 10, -4 },
{ -43315, 10, -4 },
{ -43315, 10, -4 },
{ -51415, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
10,
10,
13,
13,
19,
20,
21,
22
},
aid2 {
6,
11,
12,
11,
12,
19,
20,
21,
22,
23,
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 { 927, 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 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 4
},
{
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 '00000371E07BB0004000000000000000000000000001620000003040
00000000000000010000001E04180000000C0CC5D004B3C083620008A802A55670009204006102
101B88818864C8086022C099B1942008608400C8C9C71000000000000000000000000000000000
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 "(2Z)-3-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-2-[[(E)-
(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazono]thiazolidin-4-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 "(2Z)-3-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-2-[[(E)-(
6-oxo-1-cyclohexa-2,4-dienylidene)methyl]hydrazinylidene]-4-thiazolidinone"
},
{
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 "(2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-
[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinylidene]-1,3-th
iazolidin-4-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 "(2Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[(E)-(
6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinylidene]-1,3-thiazolidin-4-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 "(2Z)-3-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl
)-2-[[(E)-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)methyl]hydrazinylidene]
-1,3-thiazolidin-4-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 "(2Z)-2-[[(E)-(6-ketocyclohexa-2,4-dien-1-ylidene)methyl]hy
drazono]-3-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)thiazolidin-4-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/C21H19N5O3S/c1-14-19(20(29)26(24(14)2)16-9-4-3-5-
10-16)25-18(28)13-30-21(25)23-22-12-15-8-6-7-11-17(15)27/h3-12,22H,13H2,1-2H3/
b15-12+,23-21-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RVEWDTCDIFTNQC-RHPSWZKUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "421.12086066"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H19N5O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.5"
},
{
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(=O)N(N1C)C2=CC=CC=C2)N3C(=O)CSC3=NNC=C4C=CC=CC4=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=C(C(=O)N(N1C)C2=CC=CC=C2)N\3C(=O)CS/C3=N\N/C=C/4\C=CC=
CC4=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 { 111, 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 "421.12086066"
}
},
count {
heavy-atom 30,
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
}
}
}