PC-Compounds ::= {
{
id {
id cid 6450551
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
10,
10,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
22,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28
},
aid2 {
11,
14,
21,
4,
8,
32,
9,
21,
26,
39,
23,
27,
8,
9,
12,
10,
15,
11,
29,
13,
13,
30,
31,
16,
17,
18,
33,
19,
21,
20,
34,
23,
35,
22,
36,
22,
37,
38,
24,
25,
40,
28,
41,
42,
43,
44,
28,
45,
46
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 15,
ltop 9,
lbottom 33,
right 18,
rtop 35,
rbottom 23,
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
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 86793, 10, -4 },
{ 92629, 10, -4 },
{ 25369, 10, -4 },
{ 96113, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 86793, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 899, 10, -2 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 99685, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 102791, 10, -4 },
{ 112576, 10, -4 },
{ 115683, 10, -4 },
{ 25369, 10, -4 },
{ 9922, 10, -3 },
{ 109005, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 88719, 10, -4 },
{ 85759, 10, -4 },
{ 48059, 10, -4 },
{ 103825, 10, -4 },
{ 2, 10, 0 },
{ 3403, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 116717, 10, -4 },
{ 12175, 10, -3 },
{ 19169, 10, -4 },
{ 25369, 10, -4 },
{ 31569, 10, -4 },
{ 95079, 10, -4 },
{ 110931, 10, -4 }
},
y {
{ -16565, 10, -4 },
{ -31565, 10, -4 },
{ -14612, 10, -4 },
{ -6565, 10, -4 },
{ -31565, 10, -4 },
{ 29998, 10, -4 },
{ -1565, 10, -4 },
{ -11565, 10, -4 },
{ 1482, 10, -4 },
{ -16565, 10, -4 },
{ -11565, 10, -4 },
{ 3435, 10, -4 },
{ -1565, 10, -4 },
{ -11565, 10, -4 },
{ 10987, 10, -4 },
{ -16565, 10, -4 },
{ -1565, 10, -4 },
{ 1305, 10, -3 },
{ -11565, 10, -4 },
{ 3435, 10, -4 },
{ -26565, 10, -4 },
{ -1565, 10, -4 },
{ 22555, 10, -4 },
{ 24617, 10, -4 },
{ 34122, 10, -4 },
{ -41565, 10, -4 },
{ 39503, 10, -4 },
{ 41565, 10, -4 },
{ -22765, 10, -4 },
{ 9635, 10, -4 },
{ 1535, 10, -4 },
{ -20506, 10, -4 },
{ 15602, 10, -4 },
{ 1535, 10, -4 },
{ 8435, 10, -4 },
{ -14665, 10, -4 },
{ 9635, 10, -4 },
{ 1535, 10, -4 },
{ -28465, 10, -4 },
{ 20002, 10, -4 },
{ 35401, 10, -4 },
{ -41565, 10, -4 },
{ -47765, 10, -4 },
{ -41565, 10, -4 },
{ 44118, 10, -4 },
{ 47458, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
6,
6,
7,
7,
7,
8,
10,
11,
12,
14,
14,
16,
17,
19,
20,
23,
24,
25,
27
},
aid2 {
4,
8,
9,
23,
27,
8,
9,
12,
10,
11,
13,
13,
16,
17,
19,
20,
22,
22,
24,
25,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 557, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BA0004000000000000000000000000001600000003C60
8000000000005801FC00001E04180000000C08C1DE043EC1F2EB1008AA0335775400928420350A
3018F9B93864D80820F2E0D5D184A50C609A00E8C9871888808E10000000200600002000000040
0C0000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-methyl-2-[[3-[(E)-2-(2-pyridyl)vinyl]-1H-indazol-6-yl]su
lfanyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-methyl-2-[[3-[(E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-y
l]thio]benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1
H-indazol-6-yl]sulfanyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl
]sulfanyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl
]sulfanyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-methyl-2-[[3-[(E)-2-(2-pyridyl)vinyl]-1H-indazol-6-yl]th
io]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-
11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26
)/b12-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RITAVMQDGBJQJZ-FMIVXFBMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "386.12013238"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H18N4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "386.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 96, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "386.12013238"
}
},
count {
heavy-atom 28,
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
}
}
}