PC-Compounds ::= {
{
id {
id cid 2762720
},
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,
56,
57
},
element {
o,
n,
n,
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,
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,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
11,
12,
13,
13,
14,
14,
14,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
15,
10,
15,
16,
11,
13,
34,
10,
12,
22,
23,
49,
25,
30,
30,
54,
55,
30,
56,
57,
12,
17,
20,
31,
11,
14,
15,
16,
18,
19,
32,
33,
35,
24,
36,
37,
21,
23,
25,
38,
39,
40,
41,
42,
22,
26,
27,
43,
44,
45,
46,
47,
48,
28,
50,
29,
51,
29,
52,
53
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 12,
top 17,
bottom 20,
below 31,
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,
55,
56,
57
},
conformers {
{
x {
{ 87198, 10, -4 },
{ 74629, 10, -4 },
{ 57308, 10, -4 },
{ 84091, 10, -4 },
{ 37899, 10, -4 },
{ 48648, 10, -4 },
{ 39988, 10, -4 },
{ 57308, 10, -4 },
{ 99927, 10, -4 },
{ 74629, 10, -4 },
{ 65968, 10, -4 },
{ 89927, 10, -4 },
{ 57308, 10, -4 },
{ 65968, 10, -4 },
{ 84091, 10, -4 },
{ 65968, 10, -4 },
{ 104927, 10, -4 },
{ 48648, 10, -4 },
{ 57308, 10, -4 },
{ 104927, 10, -4 },
{ 3957, 10, -3 },
{ 32892, 10, -4 },
{ 47617, 10, -4 },
{ 114927, 10, -4 },
{ 57308, 10, -4 },
{ 36464, 10, -4 },
{ 23107, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 48648, 10, -4 },
{ 96827, 10, -4 },
{ 68089, 10, -4 },
{ 72074, 10, -4 },
{ 51939, 10, -4 },
{ 65968, 10, -4 },
{ 99101, 10, -4 },
{ 106004, 10, -4 },
{ 55188, 10, -4 },
{ 51202, 10, -4 },
{ 110296, 10, -4 },
{ 108027, 10, -4 },
{ 99558, 10, -4 },
{ 52232, 10, -4 },
{ 114927, 10, -4 },
{ 121127, 10, -4 },
{ 114927, 10, -4 },
{ 59429, 10, -4 },
{ 63414, 10, -4 },
{ 35397, 10, -4 },
{ 40604, 10, -4 },
{ 18966, 10, -4 },
{ 24752, 10, -4 },
{ 13933, 10, -4 },
{ 39988, 10, -4 },
{ 34618, 10, -4 },
{ 57308, 10, -4 },
{ 62678, 10, -4 }
},
y {
{ 34327, 10, -4 },
{ 21774, 10, -4 },
{ 11774, 10, -4 },
{ 8727, 10, -4 },
{ 38753, 10, -4 },
{ -23226, 10, -4 },
{ -38226, 10, -4 },
{ -38226, 10, -4 },
{ 16774, 10, -4 },
{ 11774, 10, -4 },
{ 6774, 10, -4 },
{ 16774, 10, -4 },
{ 21774, 10, -4 },
{ -3226, 10, -4 },
{ 24821, 10, -4 },
{ 26774, 10, -4 },
{ 8114, 10, -4 },
{ 26774, 10, -4 },
{ -8226, 10, -4 },
{ 25434, 10, -4 },
{ 22723, 10, -4 },
{ 30166, 10, -4 },
{ 36661, 10, -4 },
{ 8114, 10, -4 },
{ -18226, 10, -4 },
{ 13218, 10, -4 },
{ 28104, 10, -4 },
{ 11156, 10, -4 },
{ 18598, 10, -4 },
{ -33226, 10, -4 },
{ 22143, 10, -4 },
{ -9052, 10, -4 },
{ -2149, 10, -4 },
{ 8674, 10, -4 },
{ 32974, 10, -4 },
{ 5993, 10, -4 },
{ 2008, 10, -4 },
{ -24, 10, -2 },
{ -9303, 10, -4 },
{ 22334, 10, -4 },
{ 30804, 10, -4 },
{ 28534, 10, -4 },
{ 40802, 10, -4 },
{ 1914, 10, -4 },
{ 8114, 10, -4 },
{ 14314, 10, -4 },
{ -24052, 10, -4 },
{ -17149, 10, -4 },
{ 44426, 10, -4 },
{ 8603, 10, -4 },
{ 32718, 10, -4 },
{ 5262, 10, -4 },
{ 1732, 10, -3 },
{ -44426, 10, -4 },
{ -35126, 10, -4 },
{ -44426, 10, -4 },
{ -35126, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
9,
10,
12,
13,
18,
18,
21,
21,
22,
26,
27,
28
},
aid2 {
15,
16,
11,
13,
10,
12,
22,
23,
20,
11,
15,
16,
21,
23,
22,
26,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 808, 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 4
},
{
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 7
},
{
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 '00000371E07BA0000000000000000000000000000001620000003040
0000000000005801F000001E00100000000D08C19E043FC0F3C99000A803357774008280213102
2008D9A13864988820F2C0D191842008609302C8C8071880C00E80000000000200000000000000
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 "2-[3-[6-(1H-indol-3-yl)-3-oxo-2-sec-butyl-7H-imidazo[1,2-a
]pyrazin-8-yl]propyl]guanidine"
},
{
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-[3-[2-butan-2-yl-6-(1H-indol-3-yl)-3-oxo-7H-imidazo[1,2-
a]pyrazin-8-yl]propyl]guanidine"
},
{
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-[3-[2-butan-2-yl-6-(1H-indol-3-yl)-3-oxo-7H-imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine"
},
{
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-[3-[2-butan-2-yl-6-(1H-indol-3-yl)-3-oxo-7H-imidazo[1,2-
a]pyrazin-8-yl]propyl]guanidine"
},
{
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-[3-[2-butan-2-yl-6-(1H-indol-3-yl)-3-oxidanylidene-7H-im
idazo[1,2-a]pyrazin-8-yl]propyl]guanidine"
},
{
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-[3-[6-(1H-indol-3-yl)-3-keto-2-sec-butyl-7H-imidazo[1,2-
a]pyrazin-8-yl]propyl]guanidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16
-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3
,6,9-10H2,1-2H3,(H4,23,24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZWPWSXGBDMGKKS-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 { 22, 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 "405.22770851"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H27N7O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "405.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C1=NC2=C(NC(=CN2C1=O)C3=CNC4=CC=CC=C43)CCCN=C(N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C1=NC2=C(NC(=CN2C1=O)C3=CNC4=CC=CC=C43)CCCN=C(N)N"
},
{
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 { 125, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "405.22770851"
}
},
count {
heavy-atom 30,
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
}
}
}