PC-Compounds ::= {
{
id {
id cid 71244924
},
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
},
element {
o,
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
13,
18,
7,
9,
13,
8,
10,
15,
14,
16,
41,
24,
25,
47,
8,
11,
30,
31,
32,
10,
33,
34,
35,
36,
12,
14,
16,
17,
18,
37,
38,
39,
40,
19,
21,
42,
20,
22,
43,
23,
24,
22,
44,
45,
25,
26,
46,
27,
28,
48,
29,
49,
29,
50,
51
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 8,
bottom 11,
below 30,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 63246, 10, -4 },
{ 79244, 10, -4 },
{ 59674, 10, -4 },
{ 46318, 10, -4 },
{ 46783, 10, -4 },
{ 89312, 10, -4 },
{ 49889, 10, -4 },
{ 43211, 10, -4 },
{ 62781, 10, -4 },
{ 56103, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 66353, 10, -4 },
{ 52619, 10, -4 },
{ 39639, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 76138, 10, -4 },
{ 2866, 10, -3 },
{ 82816, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 92704, 10, -4 },
{ 80724, 10, -4 },
{ 96739, 10, -4 },
{ 98609, 10, -4 },
{ 106681, 10, -4 },
{ 108551, 10, -4 },
{ 112587, 10, -4 },
{ 5403, 10, -3 },
{ 37742, 10, -4 },
{ 39385, 10, -4 },
{ 6825, 10, -3 },
{ 66607, 10, -4 },
{ 61366, 10, -4 },
{ 5379, 10, -3 },
{ 58819, 10, -4 },
{ 44254, 10, -4 },
{ 35498, 10, -4 },
{ 35024, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 75052, 10, -4 },
{ 89928, 10, -4 },
{ 96107, 10, -4 },
{ 109183, 10, -4 },
{ 112213, 10, -4 },
{ 11875, 10, -3 }
},
y {
{ -11253, 10, -4 },
{ 9819, 10, -4 },
{ 5695, 10, -4 },
{ 20581, 10, -4 },
{ -21967, 10, -4 },
{ -21855, 10, -4 },
{ 3633, 10, -4 },
{ 11076, 10, -4 },
{ 152, 10, -2 },
{ 22643, 10, -4 },
{ -5872, 10, -4 },
{ -892, 10, -3 },
{ -1748, 10, -4 },
{ -1392, 10, -3 },
{ 28024, 10, -4 },
{ -1892, 10, -3 },
{ -392, 10, -3 },
{ 314, 10, -4 },
{ -2392, 10, -3 },
{ -7129, 10, -4 },
{ -892, 10, -3 },
{ -1892, 10, -3 },
{ -6098, 10, -4 },
{ -16847, 10, -4 },
{ -15248, 10, -4 },
{ 1971, 10, -4 },
{ -16328, 10, -4 },
{ 892, 10, -4 },
{ -8258, 10, -4 },
{ -982, 10, -4 },
{ 13996, 10, -4 },
{ 6197, 10, -4 },
{ 1228, 10, -3 },
{ 20079, 10, -4 },
{ 2592, 10, -3 },
{ 28396, 10, -4 },
{ -1392, 10, -3 },
{ 32165, 10, -4 },
{ 32639, 10, -4 },
{ 23883, 10, -4 },
{ -2786, 10, -3 },
{ 228, 10, -3 },
{ -3012, 10, -3 },
{ -582, 10, -3 },
{ -2202, 10, -3 },
{ -19349, 10, -4 },
{ -28024, 10, -4 },
{ 7644, 10, -4 },
{ -22, 10, -1 },
{ 5895, 10, -4 },
{ -8927, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
11,
11,
12,
12,
16,
17,
19,
20,
20,
21,
23,
23,
25,
26,
27,
28
},
aid2 {
14,
16,
24,
25,
11,
12,
14,
16,
17,
19,
21,
22,
23,
24,
22,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 64, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371E07BB000000000000000000000000000000162C000003C60
8000000000005801FE00001E00100000000C2CC19E043EC0F3C99000A803B57754008280203502
2008D9A1B864D80860FAC0D5B1942188609600C8C9C71C89C09E80000000000200000000000000
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 "1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methyl-piperazin-
1-yl]ethane-1,2-dione"
},
{
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 "1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methyl-1-piperazi
nyl]ethane-1,2-dione"
},
{
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 "1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-met
hylpiperazin-1-yl]ethane-1,2-dione"
},
{
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 "1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methylpiperazin-1
-yl]ethane-1,2-dione"
},
{
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 "1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methyl-piperazin-
1-yl]ethane-1,2-dione"
},
{
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 "1-(1H-indol-3-yl)-2-[2-(1H-indol-3-yl)-4-methyl-piperazino
]ethane-1,2-dione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H22N4O2/c1-26-10-11-27(21(14-26)17-12-24-19-8-
4-2-6-15(17)19)23(29)22(28)18-13-25-20-9-5-3-7-16(18)20/h2-9,12-13,21,24-25H,1
0-11,14H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RVXVFUJMMKZWBB-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 { 29, 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 "386.17427596"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H22N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "386.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCN(C(C1)C2=CNC3=CC=CC=C32)C(=O)C(=O)C4=CNC5=CC=CC=C54"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCN(C(C1)C2=CNC3=CC=CC=C32)C(=O)C(=O)C4=CNC5=CC=CC=C54"
},
{
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 { 722, 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 "386.17427596"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}