PC-Compounds ::= {
{
id {
id cid 11427553
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
17,
17,
17,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
10,
6,
7,
10,
8,
9,
34,
5,
19,
42,
18,
8,
26,
27,
9,
28,
29,
30,
31,
32,
33,
11,
12,
13,
15,
35,
16,
36,
15,
16,
20,
37,
38,
18,
19,
22,
21,
23,
21,
39,
40,
24,
41,
25,
43,
25,
44,
45
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 20,
ltop 14,
lbottom 39,
right 21,
rtop 40,
rbottom 18,
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
},
conformers {
{
x {
{ 65422, 10, -4 },
{ 81886, 10, -4 },
{ 101456, 10, -4 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 88564, 10, -4 },
{ 84993, 10, -4 },
{ 98349, 10, -4 },
{ 94778, 10, -4 },
{ 72101, 10, -4 },
{ 68994, 10, -4 },
{ 75673, 10, -4 },
{ 59209, 10, -4 },
{ 62781, 10, -4 },
{ 72566, 10, -4 },
{ 56103, 10, -4 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 83301, 10, -4 },
{ 90877, 10, -4 },
{ 84787, 10, -4 },
{ 78854, 10, -4 },
{ 98555, 10, -4 },
{ 104488, 10, -4 },
{ 100041, 10, -4 },
{ 92465, 10, -4 },
{ 107523, 10, -4 },
{ 81739, 10, -4 },
{ 55069, 10, -4 },
{ 76707, 10, -4 },
{ 50036, 10, -4 },
{ 63815, 10, -4 },
{ 45749, 10, -4 },
{ 2866, 10, -3 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 36416, 10, -4 },
{ 31035, 10, -4 },
{ 3516, 10, -3 },
{ -3671, 10, -3 },
{ -28662, 10, -4 },
{ 23592, 10, -4 },
{ 40541, 10, -4 },
{ 25655, 10, -4 },
{ 42603, 10, -4 },
{ 28973, 10, -4 },
{ 19468, 10, -4 },
{ 12025, 10, -4 },
{ 17406, 10, -4 },
{ 458, 10, -4 },
{ 252, 10, -3 },
{ 7901, 10, -4 },
{ -23662, 10, -4 },
{ -20615, 10, -4 },
{ -33662, 10, -4 },
{ -9048, 10, -4 },
{ -1111, 10, -3 },
{ -18662, 10, -4 },
{ -38662, 10, -4 },
{ -23662, 10, -4 },
{ -33662, 10, -4 },
{ 20316, 10, -4 },
{ 1784, 10, -3 },
{ 46737, 10, -4 },
{ 41414, 10, -4 },
{ 19458, 10, -4 },
{ 24781, 10, -4 },
{ 45879, 10, -4 },
{ 48355, 10, -4 },
{ 36438, 10, -4 },
{ 13304, 10, -4 },
{ 2202, 10, -3 },
{ -2095, 10, -4 },
{ 6622, 10, -4 },
{ -13662, 10, -4 },
{ -6495, 10, -4 },
{ -12462, 10, -4 },
{ -42603, 10, -4 },
{ -44862, 10, -4 },
{ -20562, 10, -4 },
{ -36762, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
11,
11,
12,
13,
14,
14,
17,
17,
17,
19,
22,
23,
24
},
aid2 {
5,
19,
18,
12,
13,
15,
16,
15,
16,
18,
19,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 48, 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 "2021.10.14"
},
value ival 3
},
{
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 3
},
{
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 '00000371E07BA0000000000000000000000000000001600000003C60
8000000000005801F400001E00180000000C08C19E0430C0F3E30000AA03257250009204002402
0018B9A13864D80860B280D5D194A508609E0088C9871888808E40000000000200008000000000
040000000000000000'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 "[4-[(E)-2-(1H-indazol-3-yl)vinyl]phenyl]-piperazin-1-yl-me
thanone"
},
{
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 "[4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-(1-piperazinyl)
methanone"
},
{
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 "[4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-p
iperazin-1-ylmethanone"
},
{
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 "[4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-piperazin-1-ylm
ethanone"
},
{
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 "[4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-piperazin-1-yl-
methanone"
},
{
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 "[4-[(E)-2-(1H-indazol-3-yl)vinyl]phenyl]-piperazino-methan
one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6
-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YYLKKYCXAOBSRM-JXMROGBWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "332.16371127"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H20N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "332.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CCN1)C(=O)C2=CC=C(C=C2)C=CC3=NNC4=CC=CC=C43"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CCN1)C(=O)C2=CC=C(C=C2)/C=C/C3=NNC4=CC=CC=C43"
},
{
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 { 61, 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 "332.16371127"
}
},
count {
heavy-atom 25,
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
}
}
}