PC-Compounds ::= {
{
id {
id cid 16445987
},
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,
50,
51,
52,
53,
54
},
element {
s,
o,
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,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
25,
26,
26,
27,
28,
28,
28,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
3,
4,
7,
12,
11,
18,
24,
25,
18,
35,
9,
13,
38,
14,
39,
16,
24,
42,
27,
19,
20,
15,
17,
17,
24,
25,
26,
22,
23,
34,
21,
22,
36,
23,
37,
27,
31,
40,
41,
29,
30,
43,
32,
29,
30,
33,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
order {
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 8,
lbottom 17,
right 15,
rtop 25,
rbottom 26,
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,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 57172, 10, -4 },
{ 66877, 10, -4 },
{ 67172, 10, -4 },
{ 47172, 10, -4 },
{ 39851, 10, -4 },
{ 51646, 10, -4 },
{ 57172, 10, -4 },
{ 53511, 10, -4 },
{ 56602, 10, -4 },
{ 57172, 10, -4 },
{ 76659, 10, -4 },
{ 57172, 10, -4 },
{ 43511, 10, -4 },
{ 48511, 10, -4 },
{ 37634, 10, -4 },
{ 57172, 10, -4 },
{ 40421, 10, -4 },
{ 65832, 10, -4 },
{ 48511, 10, -4 },
{ 65832, 10, -4 },
{ 74967, 10, -4 },
{ 48511, 10, -4 },
{ 65832, 10, -4 },
{ 48511, 10, -4 },
{ 41701, 10, -4 },
{ 27688, 10, -4 },
{ 81659, 10, -4 },
{ 25878, 10, -4 },
{ 35823, 10, -4 },
{ 2181, 10, -3 },
{ 77046, 10, -4 },
{ 91604, 10, -4 },
{ 2, 10, 0 },
{ 34525, 10, -4 },
{ 51802, 10, -4 },
{ 43142, 10, -4 },
{ 71201, 10, -4 },
{ 57156, 10, -4 },
{ 62498, 10, -4 },
{ 43142, 10, -4 },
{ 71201, 10, -4 },
{ 62541, 10, -4 },
{ 25167, 10, -4 },
{ 38345, 10, -4 },
{ 15644, 10, -4 },
{ 70982, 10, -4 },
{ 78336, 10, -4 },
{ 83111, 10, -4 },
{ 90956, 10, -4 },
{ 9777, 10, -3 },
{ 92252, 10, -4 },
{ 14984, 10, -4 },
{ 16356, 10, -4 },
{ 25016, 10, -4 }
},
y {
{ 37862, 10, -4 },
{ 62808, 10, -4 },
{ 37862, 10, -4 },
{ 37862, 10, -4 },
{ -2138, 10, -4 },
{ -50797, 10, -4 },
{ 47862, 10, -4 },
{ -32526, 10, -4 },
{ -23016, 10, -4 },
{ -2138, 10, -4 },
{ 64887, 10, -4 },
{ 27862, 10, -4 },
{ -32526, 10, -4 },
{ -17138, 10, -4 },
{ -40616, 10, -4 },
{ 7862, 10, -4 },
{ -23016, 10, -4 },
{ 52862, 10, -4 },
{ 22862, 10, -4 },
{ 22862, 10, -4 },
{ 48795, 10, -4 },
{ 12862, 10, -4 },
{ 12862, 10, -4 },
{ -7138, 10, -4 },
{ -49752, 10, -4 },
{ -39571, 10, -4 },
{ 56226, 10, -4 },
{ -56796, 10, -4 },
{ -57842, 10, -4 },
{ -47661, 10, -4 },
{ 39014, 10, -4 },
{ 55181, 10, -4 },
{ -64887, 10, -4 },
{ -211, 10, -2 },
{ 50962, 10, -4 },
{ 25962, 10, -4 },
{ 25962, 10, -4 },
{ -37542, 10, -4 },
{ -211, 10, -2 },
{ 9762, 10, -4 },
{ 9762, 10, -4 },
{ -5238, 10, -4 },
{ -33907, 10, -4 },
{ -63506, 10, -4 },
{ -47013, 10, -4 },
{ 37724, 10, -4 },
{ 32949, 10, -4 },
{ 40303, 10, -4 },
{ 49015, 10, -4 },
{ 54533, 10, -4 },
{ 61347, 10, -4 },
{ -61242, 10, -4 },
{ -69903, 10, -4 },
{ -68531, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
11,
12,
12,
16,
16,
18,
19,
20,
21
},
aid2 {
11,
18,
27,
19,
20,
22,
23,
21,
22,
23,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 105, 10, 1 }
},
{
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 9
},
{
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 5
},
{
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 '00000371E07BB8004000000000000000000000000001620000003040
0000000000000001C000001E041C4000000C0C81DE0032C592F20002A903A5725270C200102522
0238B839B46CDB08663AC0D1D3943588669418C8C9C71000000800040000000000000008000000
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 "(5Z)-N-[4-[(3,4-dimethylisoxazol-5-yl)sulfamoyl]phenyl]-5-
(4-methyl-6-oxo-cyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxamide"
},
{
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 "(5Z)-N-[4-[(3,4-dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-5-
(4-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide"
},
{
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 "(5Z)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sul
famoyl]phenyl]-5-(4-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyraz
ole-3-carboxamide"
},
{
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 "(5Z)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]
-5-(4-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole-3-carboxam
ide"
},
{
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 "(5Z)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]
-5-(4-methyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-1,2-dihydropyrazole
-3-carboxamide"
},
{
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 "(5Z)-N-[4-[(3,4-dimethylisoxazol-5-yl)sulfamoyl]phenyl]-5-
(6-keto-4-methyl-cyclohexa-2,4-dien-1-ylidene)-3-pyrazoline-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H21N5O5S/c1-12-4-9-17(20(28)10-12)18-11-19(25-
24-18)21(29)23-15-5-7-16(8-6-15)33(30,31)27-22-13(2)14(3)26-32-22/h4-11,24-25,
27H,1-3H3,(H,23,29)/b18-17-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PPQFDJOLJKEAHB-ZCXUNETKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "467.12633996"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H21N5O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "467.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=O)C(=C2C=C(NN2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=C(C
(=NO4)C)C)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\2/C=C(NN2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=
C(C(=NO4)C)C)/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 { 151, 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 "467.12633996"
}
},
count {
heavy-atom 33,
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
}
}
}