PC-Compounds ::= {
{
id {
id cid 5488848
},
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
},
element {
o,
o,
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,
h,
h,
h
},
charge {
{
aid 5,
value 1
},
{
aid 6,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
22,
23
},
aid2 {
9,
19,
22,
43,
10,
17,
20,
5,
14,
6,
8,
9,
11,
12,
10,
13,
24,
14,
25,
15,
26,
17,
27,
28,
18,
19,
16,
29,
30,
16,
31,
18,
32,
33,
34,
35,
36,
37,
21,
22,
38,
39,
40,
23,
41,
23,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 10,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 14,
bottom 7,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 8,
bottom 15,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 9,
bottom 16,
below 31,
parity clockwise,
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
},
conformers {
{
x {
{ 22314, 10, -4 },
{ 2, 10, 0 },
{ 61607, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 5337, 10, -3 },
{ 42392, 10, -4 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 5337, 10, -3 },
{ 36897, 10, -4 },
{ 55918, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 68418, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 36897, 10, -4 },
{ 50597, 10, -4 },
{ 20496, 10, -4 },
{ 56284, 10, -4 },
{ 4376, 10, -3 },
{ 36796, 10, -4 },
{ 47254, 10, -4 },
{ 51239, 10, -4 },
{ 2866, 10, -3 },
{ 59476, 10, -4 },
{ 5549, 10, -3 },
{ 32912, 10, -4 },
{ 40882, 10, -4 },
{ 6184, 10, -3 },
{ 54989, 10, -4 },
{ 63879, 10, -4 },
{ 72642, 10, -4 },
{ 72957, 10, -4 },
{ 50503, 10, -4 },
{ 36897, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 7428, 10, -4 },
{ 30922, 10, -4 },
{ -2611, 10, -4 },
{ -17122, 10, -4 },
{ -27122, 10, -4 },
{ -37122, 10, -4 },
{ 2145, 10, -4 },
{ -2611, 10, -4 },
{ -2611, 10, -4 },
{ 2145, 10, -4 },
{ 9119, 10, -4 },
{ 11655, 10, -4 },
{ -12122, 10, -4 },
{ -12122, 10, -4 },
{ 11655, 10, -4 },
{ -16877, 10, -4 },
{ 9119, 10, -4 },
{ 16411, 10, -4 },
{ 16411, 10, -4 },
{ -9932, 10, -4 },
{ 25922, 10, -4 },
{ 25922, 10, -4 },
{ 30677, 10, -4 },
{ -9122, 10, -4 },
{ -4975, 10, -4 },
{ -584, 10, -3 },
{ 15166, 10, -4 },
{ 11787, 10, -4 },
{ -17948, 10, -4 },
{ -11045, 10, -4 },
{ -18322, 10, -4 },
{ 10579, 10, -4 },
{ 17481, 10, -4 },
{ -21626, 10, -4 },
{ -21626, 10, -4 },
{ 10957, 10, -4 },
{ 15249, 10, -4 },
{ -14155, 10, -4 },
{ -14471, 10, -4 },
{ -5709, 10, -4 },
{ 29021, 10, -4 },
{ 36877, 10, -4 },
{ 37122, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
12,
12,
14,
18,
19,
21,
22
},
aid2 {
11,
24,
25,
26,
18,
19,
4,
21,
22,
23,
23
}
}
}
}
}
},
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 { 565, 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 5
},
{
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 1
},
{
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 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 "2021.10.14"
},
value binary '00000371E07BB0000000000000000000000000000001200000003C60
C1000000160048F10000001E00080800000F3CE198063206830006008202204200000208002020
000888000E88880F262286B11B877823A4C0118BB807B0F0F70FA000010000184000D000068000
34A000000000000000'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 "(4R,4aR,7R,7aR,12bS)-7-azido-3-methyl-2,4,4a,5,6,7,7a,13-o
ctahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol"
},
{
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 "(4R,4aR,7R,7aR,12bS)-7-azido-3-methyl-2,4,4a,5,6,7,7a,13-o
ctahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol"
},
{
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 "(4R,4aR,7R,7aR,1
2bS)-7-azido-3-methyl-2,4,4a,5,6,7,7a,13-octahydro
-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol"
},
{
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 "(4R,4aR,7R,7aR,12bS)-7-azido-3-methyl-2,4,4a,5,6,7,7a,13-o
ctahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol"
},
{
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 "(4R,4aR,7R,7aR,12bS)-7-azido-3-methyl-2,4,4a,5,6,7,7a,13-o
ctahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol"
},
{
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 "(4R,4aR,7R,7aR,12bS)-7-azido-3-methyl-2,4,4a,5,6,7,7a,13-o
ctahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H20N4O2/c1-21-7-6-17-10-3-4-11(19-20-18)16(17)
23-15-13(22)5-2-9(14(15)17)8-12(10)21/h2,5,10-12,16,22H,3-4,6-8H2,1H3/t10-,11+
,12+,16-,17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KZOKOEQTKWBKOK-XHQKLZHNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "312.15862589"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H20N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "312.37"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)N=[N+]=[N-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@@H](CC
4)N=[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 "2021.10.14"
},
value fval { 471, 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 "312.15862589"
}
},
count {
heavy-atom 23,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}