PC-Compounds ::= {
{
id {
id cid 969472
},
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
},
element {
cl,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
17,
18,
19,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26
},
aid2 {
27,
15,
16,
16,
20,
11,
12,
16,
13,
14,
17,
15,
20,
21,
18,
23,
19,
24,
21,
26,
13,
28,
29,
14,
30,
31,
32,
33,
34,
35,
18,
36,
37,
38,
39,
19,
20,
22,
25,
40,
24,
41,
42,
27,
43,
27,
44
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
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,
double,
single
}
},
stereo {
tetrahedral {
center 15,
above 2,
top 18,
bottom 7,
below 36,
parity counterclockwise,
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
},
conformers {
{
x {
{ 92619, 10, -4 },
{ 49889, 10, -4 },
{ 33426, 10, -4 },
{ 49889, 10, -4 },
{ 46318, 10, -4 },
{ 52531, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 67619, 10, -4 },
{ 39639, 10, -4 },
{ 56103, 10, -4 },
{ 42746, 10, -4 },
{ 59209, 10, -4 },
{ 46783, 10, -4 },
{ 43211, 10, -4 },
{ 55637, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 77619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 3417, 10, -3 },
{ 35814, 10, -4 },
{ 56308, 10, -4 },
{ 62241, 10, -4 },
{ 4254, 10, -3 },
{ 36608, 10, -4 },
{ 64678, 10, -4 },
{ 63035, 10, -4 },
{ 42408, 10, -4 },
{ 61531, 10, -4 },
{ 57564, 10, -4 },
{ 49744, 10, -4 },
{ 64519, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 80719, 10, -4 },
{ 80719, 10, -4 }
},
y {
{ -22732, 10, -4 },
{ -5179, 10, -4 },
{ 201, 10, -4 },
{ -40284, 10, -4 },
{ 11769, 10, -4 },
{ 30779, 10, -4 },
{ -22732, 10, -4 },
{ -12732, 10, -4 },
{ -32732, 10, -4 },
{ -14072, 10, -4 },
{ 19212, 10, -4 },
{ 13831, 10, -4 },
{ 28717, 10, -4 },
{ 23336, 10, -4 },
{ -14685, 10, -4 },
{ 2264, 10, -4 },
{ 40284, 10, -4 },
{ -17732, 10, -4 },
{ -27732, 10, -4 },
{ -30779, 10, -4 },
{ -22732, 10, -4 },
{ -31392, 10, -4 },
{ -17732, 10, -4 },
{ -27732, 10, -4 },
{ -31392, 10, -4 },
{ -14072, 10, -4 },
{ -22732, 10, -4 },
{ 22132, 10, -4 },
{ 14333, 10, -4 },
{ 7634, 10, -4 },
{ 12958, 10, -4 },
{ 34914, 10, -4 },
{ 2959, 10, -3 },
{ 20416, 10, -4 },
{ 28215, 10, -4 },
{ -10291, 10, -4 },
{ 38358, 10, -4 },
{ 46178, 10, -4 },
{ 42211, 10, -4 },
{ -36762, 10, -4 },
{ -14632, 10, -4 },
{ -30832, 10, -4 },
{ -36762, 10, -4 },
{ -8702, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
15,
18,
21,
22,
23,
25,
26
},
aid2 {
18,
23,
19,
24,
21,
26,
2,
19,
22,
25,
24,
27,
27
}
}
}
}
}
},
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 { 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 "2021.10.14"
},
value ival 7
},
{
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 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 '00000371E07BB0000400000000000000000000000001600000002C58
B000000000005801E000001E0200000000080AE196263FB893081400A80137777C0482802D3717
2009D821B87ED88A66FAC1FBB9DD31886E8702D8E9663600000000000000000000000000000000
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 "[(7S)-6-(5-chloro-2-pyridyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazi
n-7-yl] 4-methylpiperazine-1-carboxylate"
},
{
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-methyl-1-piperazinecarboxylic acid
[(7S)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] ester"
},
{
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 "[(7S)-6-(5-chloropyridin-2-yl)-5-oxo-7H-pyrr
olo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate"
},
{
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 "[(7S)-6-(5-chloropyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyra
zin-7-yl] 4-methylpiperazine-1-carboxylate"
},
{
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 "[(7S)-6-(5-chloranylpyridin-2-yl)-5-oxidanylidene-7H-pyrro
lo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate"
},
{
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-methylpiperazine-1-carboxylic acid
[(7S)-6-(5-chloro-2-pyridyl)-5-keto-7H-pyrrolo[3,4-b]pyrazin-7-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-1
3(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GBBSUAFBMRNDJC-INIZCTEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 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 "388.1050661"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H17ClN6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "388.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCN(CC1)C(=O)O[C@H]2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl"
},
{
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 { 918, 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 "388.1050661"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}