PC-Compounds ::= {
{
id {
id cid 10317515
},
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
},
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28
},
aid2 {
11,
14,
7,
9,
14,
11,
12,
13,
12,
15,
16,
17,
18,
19,
8,
11,
29,
10,
30,
31,
10,
32,
33,
34,
35,
36,
37,
14,
38,
39,
17,
40,
41,
18,
42,
43,
44,
45,
46,
47,
20,
21,
22,
24,
23,
48,
25,
26,
25,
49,
27,
50,
51,
28,
52,
28,
53,
54
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 3,
top 8,
bottom 11,
below 29,
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,
52,
53,
54
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 35228, 10, -4 },
{ 2129, 10, -3 },
{ 25341, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 72241, 10, -4 },
{ 54641, 10, -4 },
{ 72241, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 42332, 10, -4 },
{ 3522, 10, -3 },
{ 41393, 10, -4 },
{ 17636, 10, -4 },
{ 15925, 10, -4 },
{ 19445, 10, -4 },
{ 26628, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 40611, 10, -4 },
{ 40611, 10, -4 },
{ 72169, 10, -4 },
{ 54641, 10, -4 },
{ 72169, 10, -4 },
{ 86659, 10, -4 },
{ 86659, 10, -4 }
},
y {
{ -34799, 10, -4 },
{ -14799, 10, -4 },
{ -29799, 10, -4 },
{ -19799, 10, -4 },
{ -4799, 10, -4 },
{ 15201, 10, -4 },
{ -34799, 10, -4 },
{ -44517, 10, -4 },
{ -3647, 10, -3 },
{ -45548, 10, -4 },
{ -29799, 10, -4 },
{ -14799, 10, -4 },
{ -14799, 10, -4 },
{ -19799, 10, -4 },
{ 201, 10, -4 },
{ 201, 10, -4 },
{ 10201, 10, -4 },
{ 10201, 10, -4 },
{ 25201, 10, -4 },
{ 30201, 10, -4 },
{ 30201, 10, -4 },
{ 40201, 10, -4 },
{ 40201, 10, -4 },
{ 24854, 10, -4 },
{ 45201, 10, -4 },
{ 45548, 10, -4 },
{ 29993, 10, -4 },
{ 40409, 10, -4 },
{ -3845, 10, -3 },
{ -50717, 10, -4 },
{ -45178, 10, -4 },
{ -31461, 10, -4 },
{ -39578, 10, -4 },
{ -47465, 10, -4 },
{ -51612, 10, -4 },
{ -20625, 10, -4 },
{ -13722, 10, -4 },
{ -1005, 10, -3 },
{ -1005, 10, -3 },
{ -5625, 10, -4 },
{ 1278, 10, -4 },
{ 1278, 10, -4 },
{ -5625, 10, -4 },
{ 9124, 10, -4 },
{ 16027, 10, -4 },
{ 16027, 10, -4 },
{ 9124, 10, -4 },
{ 27101, 10, -4 },
{ 43301, 10, -4 },
{ 18655, 10, -4 },
{ 51401, 10, -4 },
{ 51747, 10, -4 },
{ 26872, 10, -4 },
{ 4353, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
19,
19,
20,
20,
21,
22,
22,
23,
24,
26,
27
},
aid2 {
8,
20,
21,
22,
24,
23,
25,
26,
25,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 603, 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 0
},
{
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 '00000371E07BB0000000000000000000000000000001600000003C78
81000000000058C15000001E00000000000C28C1980431C0C30000008802255250008200002102
00088801886488886032C091B1942008688702C8C8071881800E80000040001200000000008000
240000000000000000'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 "2-[[4-(1-naphthyl)piperazin-1-yl]methyl]-6,7,8,8a-tetrahyd
ro-3H-pyrrolo[1,2-a]pyrazine-1,4-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 "2-[[4-(1-naphthalenyl)-1-piperazinyl]methyl]-6,7,8,8a-tetr
ahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-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 "2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-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 "2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetra
hydro-3H-pyrrolo[1,2-a]pyrazine-1,4-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 "2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetra
hydro-3H-pyrrolo[1,2-a]pyrazine-1,4-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 "2-[[4-(1-naphthyl)piperazino]methyl]-6,7,8,8a-tetrahydro-3
H-pyrrolo[1,2-a]pyrazine-1,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H26N4O2/c27-21-15-25(22(28)20-9-4-10-26(20)21)
16-23-11-13-24(14-12-23)19-8-3-6-17-5-1-2-7-18(17)19/h1-3,5-8,20H,4,9-16H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CTZWGZSINBFHFD-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 { 26, 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 "378.20557608"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H26N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "378.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2C(=O)N(CC(=O)N2C1)CN3CCN(CC3)C4=CC=CC5=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 "C1CC2C(=O)N(CC(=O)N2C1)CN3CCN(CC3)C4=CC=CC5=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 { 471, 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 "378.20557608"
}
},
count {
heavy-atom 28,
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
}
}
}