PC-Compounds ::= {
{
id {
id cid 6878030
},
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 {
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
4,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
6,
7,
10,
3,
8,
9,
13,
5,
16,
21,
17,
8,
29,
30,
9,
31,
32,
33,
34,
35,
36,
11,
37,
38,
14,
15,
13,
16,
17,
39,
18,
40,
19,
41,
20,
23,
22,
42,
22,
43,
44,
45,
46,
24,
25,
47,
48,
49,
50,
26,
51,
27,
52,
28,
53,
28,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 3,
ltop -1,
lbottom 2,
right 13,
rtop 12,
rbottom 39,
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,
55
},
conformers {
{
x {
{ 46261, 10, -4 },
{ 46261, 10, -4 },
{ 46261, 10, -4 },
{ 42601, 10, -4 },
{ 32601, 10, -4 },
{ 37601, 10, -4 },
{ 54921, 10, -4 },
{ 37601, 10, -4 },
{ 54921, 10, -4 },
{ 46261, 10, -4 },
{ 54921, 10, -4 },
{ 37601, 10, -4 },
{ 37601, 10, -4 },
{ 54921, 10, -4 },
{ 63582, 10, -4 },
{ 45691, 10, -4 },
{ 29511, 10, -4 },
{ 63582, 10, -4 },
{ 72242, 10, -4 },
{ 55202, 10, -4 },
{ 48479, 10, -4 },
{ 72242, 10, -4 },
{ 2, 10, 0 },
{ 58424, 10, -4 },
{ 44411, 10, -4 },
{ 64302, 10, -4 },
{ 50289, 10, -4 },
{ 60234, 10, -4 },
{ 3548, 10, -3 },
{ 31495, 10, -4 },
{ 61027, 10, -4 },
{ 57042, 10, -4 },
{ 31495, 10, -4 },
{ 3548, 10, -3 },
{ 57042, 10, -4 },
{ 61027, 10, -4 },
{ 4414, 10, -3 },
{ 40155, 10, -4 },
{ 32231, 10, -4 },
{ 49552, 10, -4 },
{ 63582, 10, -4 },
{ 63582, 10, -4 },
{ 77611, 10, -4 },
{ 57117, 10, -4 },
{ 61098, 10, -4 },
{ 53286, 10, -4 },
{ 77611, 10, -4 },
{ 21916, 10, -4 },
{ 14103, 10, -4 },
{ 18084, 10, -4 },
{ 60946, 10, -4 },
{ 38245, 10, -4 },
{ 70468, 10, -4 },
{ 47767, 10, -4 },
{ 63879, 10, -4 }
},
y {
{ 27852, 10, -4 },
{ 7852, 10, -4 },
{ -2148, 10, -4 },
{ -32536, 10, -4 },
{ -32536, 10, -4 },
{ 22852, 10, -4 },
{ 22852, 10, -4 },
{ 12852, 10, -4 },
{ 12852, 10, -4 },
{ 37852, 10, -4 },
{ 42852, 10, -4 },
{ -17148, 10, -4 },
{ -7148, 10, -4 },
{ 52852, 10, -4 },
{ 37852, 10, -4 },
{ -23026, 10, -4 },
{ -23026, 10, -4 },
{ 57852, 10, -4 },
{ 42852, 10, -4 },
{ -19936, 10, -4 },
{ -40626, 10, -4 },
{ 52852, 10, -4 },
{ -19936, 10, -4 },
{ -39581, 10, -4 },
{ -49762, 10, -4 },
{ -47671, 10, -4 },
{ -57852, 10, -4 },
{ -56807, 10, -4 },
{ 28678, 10, -4 },
{ 21776, 10, -4 },
{ 21776, 10, -4 },
{ 28678, 10, -4 },
{ 13929, 10, -4 },
{ 7026, 10, -4 },
{ 7026, 10, -4 },
{ 13929, 10, -4 },
{ 43678, 10, -4 },
{ 36776, 10, -4 },
{ -4048, 10, -4 },
{ 55952, 10, -4 },
{ 31652, 10, -4 },
{ 64052, 10, -4 },
{ 39752, 10, -4 },
{ -25832, 10, -4 },
{ -1802, 10, -3 },
{ -14039, 10, -4 },
{ 55952, 10, -4 },
{ -14039, 10, -4 },
{ -1802, 10, -3 },
{ -25832, 10, -4 },
{ -33917, 10, -4 },
{ -5041, 10, -3 },
{ -47023, 10, -4 },
{ -63516, 10, -4 },
{ -61823, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
11,
11,
12,
12,
14,
15,
18,
19,
21,
21,
24,
25,
26,
27
},
aid2 {
5,
16,
17,
14,
15,
16,
17,
18,
19,
22,
22,
24,
25,
26,
27,
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 { 489, 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 0
},
{
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 '00000371E07B80000000000000000000000000000001600000003C60
8000000000000001D000001C00080000000C08C11E0432C093080000A203346344009204202102
00189820386498086062C0D1D194A408608800C8C8071080000E00000000000000000000000000
000000000000000000'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 "(E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-py
razol-4-yl)methanimine"
},
{
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 "(E)-1-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-N-[4-(phenylmeth
yl)-1-piperazinyl]methanimine"
},
{
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 "(E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimeth
yl-1-phenylpyrazol-4-yl)methanimine"
},
{
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 "(E)-N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenylpyr
azol-4-yl)methanimine"
},
{
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 "(E)-1-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-N-[4-(phenylmet
hyl)piperazin-1-yl]methanimine"
},
{
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 "(E)-(4-benzylpiperazino)-[(3,5-dimethyl-1-phenyl-pyrazol-4
-yl)methylene]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22
)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3/b24
-17+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FOORCIAZMIWALX-JJIBRWJFSA-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 "373.22664588"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H27N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "373.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(=NN1C2=CC=CC=C2)C)C=NN3CCN(CC3)CC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(C(=NN1C2=CC=CC=C2)C)/C=N/N3CCN(CC3)CC4=CC=CC=C4"
},
{
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 { 367, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "373.22664588"
}
},
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
}
}
}