PC-Compounds ::= {
{
id {
id cid 9550040
},
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
},
element {
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
16,
17,
18,
18,
18,
21,
21,
22,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
22,
24,
25,
47,
11,
16,
18,
13,
39,
40,
19,
20,
23,
9,
11,
12,
27,
10,
14,
28,
13,
19,
20,
29,
30,
15,
17,
15,
21,
22,
23,
17,
31,
32,
33,
34,
35,
36,
24,
37,
38,
41,
26,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
triple,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 12,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 14,
bottom 10,
below 28,
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,
45,
46,
47
},
conformers {
{
x {
{ 3366, 10, -3 },
{ 4332, 10, -3 },
{ 55321, 10, -4 },
{ 1134, 10, -3 },
{ 0, 10, 0 },
{ 1, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 4626, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 55321, 10, -4 },
{ 4626, 10, -3 },
{ 63961, 10, -4 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 2057, 10, -3 },
{ 3675, 10, -3 },
{ 2866, 10, -3 },
{ 2366, 10, -3 },
{ 34659, 10, -4 },
{ 25999, 10, -4 },
{ 37255, 10, -4 },
{ 23291, 10, -4 },
{ 42214, 10, -4 },
{ 50196, 10, -4 },
{ 61429, 10, -4 },
{ 57411, 10, -4 },
{ 46188, 10, -4 },
{ 60841, 10, -4 },
{ 69319, 10, -4 },
{ 67082, 10, -4 },
{ 14674, 10, -4 },
{ 42647, 10, -4 },
{ 1134, 10, -3 },
{ 597, 10, -3 },
{ 20016, 10, -4 },
{ 30674, 10, -4 },
{ 38645, 10, -4 },
{ 29099, 10, -4 },
{ 2063, 10, -3 },
{ 22899, 10, -4 },
{ 48689, 10, -4 }
},
y {
{ 40289, 10, -4 },
{ 9749, 10, -4 },
{ 70469, 10, -4 },
{ 85677, 10, -4 },
{ 70677, 10, -4 },
{ 53357, 10, -4 },
{ 105677, 10, -4 },
{ 70677, 10, -4 },
{ 65677, 10, -4 },
{ 70677, 10, -4 },
{ 65331, 10, -4 },
{ 80677, 10, -4 },
{ 80677, 10, -4 },
{ 55677, 10, -4 },
{ 85677, 10, -4 },
{ 80886, 10, -4 },
{ 86024, 10, -4 },
{ 65436, 10, -4 },
{ 70677, 10, -4 },
{ 62017, 10, -4 },
{ 498, 10, -2 },
{ 498, 10, -2 },
{ 95677, 10, -4 },
{ 40289, 10, -4 },
{ 4749, 10, -4 },
{ 9749, 10, -4 },
{ 62178, 10, -4 },
{ 62577, 10, -4 },
{ 60633, 10, -4 },
{ 6054, 10, -3 },
{ 79825, 10, -4 },
{ 86722, 10, -4 },
{ 92224, 10, -4 },
{ 60078, 10, -4 },
{ 62315, 10, -4 },
{ 70793, 10, -4 },
{ 51715, 10, -4 },
{ 51715, 10, -4 },
{ 91877, 10, -4 },
{ 82577, 10, -4 },
{ 35273, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 15119, 10, -4 },
{ 1285, 10, -3 },
{ 438, 10, -3 },
{ 6649, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
9,
14,
14,
21
},
aid2 {
22,
24,
27,
14,
21,
22,
24
}
}
}
}
}
},
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 { 723, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 1
},
{
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 '00000371E07BB0000000000000000000000000000001200000002040
00000000000000818000001E00100800000F08E1980632048340064098062C52C000A208002420
000888010E08C80CB61204B50A861920A4C01188A98B98D9F28F80000000000000000000000000
000000000000000000'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 "(8R,8aR)-6-amino-8-(3-furyl)-2-methyl-1,3,8,8a-tetrahydroi
soquinoline-5,7,7-tricarbonitrile;ethanol"
},
{
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 "(8R,8aR)-6-amino-8-(3-furanyl)-2-methyl-1,3,8,8a-tetrahydr
oisoquinoline-5,7,7-tricarbonitrile;ethanol"
},
{
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 "(8R,8aR)-6-amino-8-(furan-3-yl)-2-met
hyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol"
},
{
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 "(8R,8aR)-6-amino-8-(furan-3-yl)-2-methyl-1,3,8,8a-tetrahyd
roisoquinoline-5,7,7-tricarbonitrile;ethanol"
},
{
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 "(8R,8aR)-6-azanyl-8-(furan-3-yl)-2-methyl-1,3,8,8a-tetrahy
droisoquinoline-5,7,7-tricarbonitrile;ethanol"
},
{
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 "(8R,8aR)-6-amino-8-(3-furyl)-2-methyl-1,3,8,8a-tetrahydroi
soquinoline-5,7,7-tricarbonitrile;ethanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H15N5O.C2H6O/c1-22-4-2-12-13(6-18)16(21)17(9-1
9,10-20)15(14(12)7-22)11-3-5-23-8-11;1-2-3/h2-3,5,8,14-15H,4,7,21H2,1H3;3H,2H2
,1H3/t14-,15+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UGNZWUYSXZJMCK-LDXVYITESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "351.16952493"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H21N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "351.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCO.CN1CC=C2C(C1)C(C(C(=C2C#N)N)(C#N)C#N)C3=COC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCO.CN1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=COC=C3"
},
{
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 { 134, 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 "351.16952493"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}