PC-Compounds ::= {
{
id {
id cid 68791137
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
12,
13,
14,
15,
16,
16,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26
},
aid2 {
17,
12,
17,
31,
4,
10,
32,
15,
24,
26,
25,
26,
9,
13,
17,
10,
15,
16,
12,
19,
14,
13,
14,
18,
20,
27,
28,
21,
18,
29,
30,
22,
33,
23,
34,
24,
25,
23,
35,
36,
37,
38,
39
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop 9,
lbottom 17,
right 13,
rtop 11,
rbottom 27,
parity any,
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
},
conformers {
{
x {
{ 5506, 10, -3 },
{ 37899, 10, -4 },
{ 92751, 10, -4 },
{ 98587, 10, -4 },
{ 10875, 10, -3 },
{ 92286, 10, -4 },
{ 48648, 10, -4 },
{ 83289, 10, -4 },
{ 3957, 10, -3 },
{ 83289, 10, -4 },
{ 65968, 10, -4 },
{ 32892, 10, -4 },
{ 57308, 10, -4 },
{ 74629, 10, -4 },
{ 92751, 10, -4 },
{ 74629, 10, -4 },
{ 47617, 10, -4 },
{ 65968, 10, -4 },
{ 36464, 10, -4 },
{ 23107, 10, -4 },
{ 95858, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 105643, 10, -4 },
{ 89179, 10, -4 },
{ 102071, 10, -4 },
{ 57308, 10, -4 },
{ 74629, 10, -4 },
{ 74629, 10, -4 },
{ 60599, 10, -4 },
{ 35397, 10, -4 },
{ 94677, 10, -4 },
{ 40604, 10, -4 },
{ 18966, 10, -4 },
{ 24752, 10, -4 },
{ 13933, 10, -4 },
{ 109784, 10, -4 },
{ 83113, 10, -4 },
{ 103997, 10, -4 }
},
y {
{ 3593, 10, -4 },
{ -993, 10, -4 },
{ -1602, 10, -3 },
{ -7972, 10, -4 },
{ 21148, 10, -4 },
{ 26528, 10, -4 },
{ -12972, 10, -4 },
{ -2972, 10, -4 },
{ -17023, 10, -4 },
{ -12972, 10, -4 },
{ -12972, 10, -4 },
{ -958, 10, -3 },
{ -17972, 10, -4 },
{ -17972, 10, -4 },
{ 75, 10, -4 },
{ 2028, 10, -4 },
{ -3085, 10, -4 },
{ -2972, 10, -4 },
{ -26528, 10, -4 },
{ -11642, 10, -4 },
{ 958, 10, -3 },
{ -28591, 10, -4 },
{ -21148, 10, -4 },
{ 11642, 10, -4 },
{ 17023, 10, -4 },
{ 28591, 10, -4 },
{ -24172, 10, -4 },
{ -24172, 10, -4 },
{ 8228, 10, -4 },
{ 128, 10, -4 },
{ 468, 10, -3 },
{ -21913, 10, -4 },
{ -31143, 10, -4 },
{ -7028, 10, -4 },
{ -34484, 10, -4 },
{ -22426, 10, -4 },
{ 7028, 10, -4 },
{ 15745, 10, -4 },
{ 34484, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
16,
19,
20,
21,
21,
22
},
aid2 {
4,
10,
15,
24,
26,
25,
26,
13,
10,
15,
16,
12,
19,
14,
14,
18,
20,
18,
22,
23,
24,
25,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 573, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 2
},
{
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 '00000371C07BA000000000000000000000000000000162C000003C60
8000000000005801FC00001E00180000000C08C19E043DD0F6EB1000AA03357774009284293102
A019F9213864D88828B2C0DDD184A408689C02C8C9A71C88C08E40000040000200008000008000
040000000000000000'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 "3-[(3-pyrimidin-5-yl-1H-indazol-6-yl)methylene]indolin-2-o
ne"
},
{
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 "3-[[3-(5-pyrimidinyl)-1H-indazol-6-yl]methylidene]-1H-indo
l-2-one"
},
{
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 "3-[(3-pyrimidin-5-yl-1H-indazol-6-yl)methylidene]-1
H-indol-2-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 "3-[(3-pyrimidin-5-yl-1H-indazol-6-yl)methylidene]-1H-indol
-2-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 "3-[(3-pyrimidin-5-yl-1H-indazol-6-yl)methylidene]-1H-indol
-2-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 "3-[[3-(5-pyrimidyl)-1H-indazol-6-yl]methylene]oxindole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H13N5O/c26-20-16(14-3-1-2-4-17(14)23-20)7-12-5
-6-15-18(8-12)24-25-19(15)13-9-21-11-22-10-13/h1-11H,(H,23,26)(H,24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VSKMRDJENJTWSM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "339.11201006"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H13N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "339.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CC3=CC4=C(C=C3)C(=NN4)C5=CN=CN=C5)C(=O)N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CC3=CC4=C(C=C3)C(=NN4)C5=CN=CN=C5)C(=O)N2"
},
{
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 { 836, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "339.11201006"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}