PC-Compounds ::= {
{
id {
id cid 40785215
},
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,
55
},
element {
s,
o,
o,
o,
n,
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,
c,
h,
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,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
2,
3,
8,
12,
15,
7,
15,
19,
14,
16,
37,
13,
23,
40,
23,
26,
23,
27,
13,
15,
16,
17,
18,
22,
20,
21,
34,
20,
35,
21,
36,
24,
25,
38,
39,
41,
42,
43,
28,
44,
29,
45,
30,
32,
30,
33,
31,
46,
31,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 13,
lbottom 15,
right 16,
rtop 34,
rbottom 6,
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,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 46261, 10, -4 },
{ 56261, 10, -4 },
{ 36261, 10, -4 },
{ 55202, 10, -4 },
{ 42601, 10, -4 },
{ 46261, 10, -4 },
{ 32601, 10, -4 },
{ 46261, 10, -4 },
{ 54921, 10, -4 },
{ 63582, 10, -4 },
{ 37601, 10, -4 },
{ 46261, 10, -4 },
{ 29511, 10, -4 },
{ 46261, 10, -4 },
{ 45691, 10, -4 },
{ 37601, 10, -4 },
{ 37601, 10, -4 },
{ 54921, 10, -4 },
{ 48479, 10, -4 },
{ 37601, 10, -4 },
{ 54921, 10, -4 },
{ 2, 10, 0 },
{ 54921, 10, -4 },
{ 44411, 10, -4 },
{ 58424, 10, -4 },
{ 63582, 10, -4 },
{ 72242, 10, -4 },
{ 50289, 10, -4 },
{ 64302, 10, -4 },
{ 72242, 10, -4 },
{ 60234, 10, -4 },
{ 63582, 10, -4 },
{ 80902, 10, -4 },
{ 32231, 10, -4 },
{ 32231, 10, -4 },
{ 60291, 10, -4 },
{ 5163, 10, -3 },
{ 32231, 10, -4 },
{ 60291, 10, -4 },
{ 40892, 10, -4 },
{ 21916, 10, -4 },
{ 14103, 10, -4 },
{ 18084, 10, -4 },
{ 38245, 10, -4 },
{ 60946, 10, -4 },
{ 47767, 10, -4 },
{ 70468, 10, -4 },
{ 77611, 10, -4 },
{ 63879, 10, -4 },
{ 69782, 10, -4 },
{ 63582, 10, -4 },
{ 57382, 10, -4 },
{ 77802, 10, -4 },
{ 86271, 10, -4 },
{ 84002, 10, -4 }
},
y {
{ 27852, 10, -4 },
{ 27852, 10, -4 },
{ 27852, 10, -4 },
{ -29936, 10, -4 },
{ -42536, 10, -4 },
{ -12148, 10, -4 },
{ -42536, 10, -4 },
{ 37852, 10, -4 },
{ 52852, 10, -4 },
{ 37852, 10, -4 },
{ -27148, 10, -4 },
{ 17852, 10, -4 },
{ -33026, 10, -4 },
{ -2148, 10, -4 },
{ -33026, 10, -4 },
{ -17148, 10, -4 },
{ 12852, 10, -4 },
{ 12852, 10, -4 },
{ -50626, 10, -4 },
{ 2852, 10, -4 },
{ 2852, 10, -4 },
{ -29936, 10, -4 },
{ 42852, 10, -4 },
{ -59762, 10, -4 },
{ -49581, 10, -4 },
{ 57852, 10, -4 },
{ 42852, 10, -4 },
{ -67852, 10, -4 },
{ -57671, 10, -4 },
{ 52852, 10, -4 },
{ -66807, 10, -4 },
{ 67852, 10, -4 },
{ 37852, 10, -4 },
{ -14048, 10, -4 },
{ 15952, 10, -4 },
{ 15952, 10, -4 },
{ -15248, 10, -4 },
{ -248, 10, -4 },
{ -248, 10, -4 },
{ 40952, 10, -4 },
{ -24039, 10, -4 },
{ -2802, 10, -3 },
{ -35832, 10, -4 },
{ -6041, 10, -3 },
{ -43917, 10, -4 },
{ -73516, 10, -4 },
{ -57023, 10, -4 },
{ 55952, 10, -4 },
{ -71823, 10, -4 },
{ 67852, 10, -4 },
{ 74052, 10, -4 },
{ 67852, 10, -4 },
{ 32483, 10, -4 },
{ 34752, 10, -4 },
{ 43222, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
12,
12,
14,
14,
17,
18,
19,
19,
24,
25,
26,
27,
28,
29
},
aid2 {
23,
26,
23,
27,
17,
18,
20,
21,
20,
21,
24,
25,
28,
29,
30,
30,
31,
31
}
}
}
}
}
},
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 { 859, 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 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 '00000371E07BB0004000000000000000000000000001000000003C60
8000000000000001D000001E04184000000C08C1D60433D196C81002A80325767470D284392102
A01B98B93864D8882832C0D9D1842408689C02C8C8E71000000000040000000000000008000000
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-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(3-methyl-5-oxo-1-p
henyl-pyrazol-4-ylidene)methyl]amino]benzenesulfonamide"
},
{
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-(4,6-dimethyl-2-pyrimidinyl)-4-[[(Z)-(3-methyl-5-oxo-1-p
henyl-4-pyrazolylidene)methyl]amino]benzenesulfonamide"
},
{
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-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(3-me
thyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]amino]benzenesulfonamide"
},
{
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-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(3-methyl-5-oxo-1-p
henylpyrazol-4-ylidene)methyl]amino]benzenesulfonamide"
},
{
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-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(3-methyl-5-oxidany
lidene-1-phenyl-pyrazol-4-ylidene)methyl]amino]benzenesulfonamide"
},
{
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-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(5-keto-3-methyl-1-
phenyl-2-pyrazolin-4-ylidene)methyl]amino]benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H22N6O3S/c1-15-13-16(2)26-23(25-15)28-33(31,32
)20-11-9-18(10-12-20)24-14-21-17(3)27-29(22(21)30)19-7-5-4-6-8-19/h4-14,24H,1-
3H3,(H,25,26,28)/b21-14-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AJQJSNXIVJBGRM-STZFKDTASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.14740976"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H22N6O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.5"
},
{
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(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC=C3C(=NN(C3=O)C4=C
C=CC=C4)C)C"
},
{
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(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N/C=C\3/C(=NN(C3=O)C
4=CC=CC=C4)C)C"
},
{
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 { 125, 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 "462.14740976"
}
},
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
}
}
}