PC-Compounds ::= {
{
id {
id cid 623058
},
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
},
element {
o,
o,
o,
o,
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,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
17,
17,
19,
19,
20,
20,
21
},
aid2 {
16,
36,
18,
37,
21,
38,
22,
39,
6,
12,
28,
7,
8,
23,
9,
10,
14,
24,
25,
11,
17,
13,
16,
12,
26,
27,
29,
30,
15,
31,
32,
15,
19,
20,
18,
18,
33,
21,
34,
22,
35,
22
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 7,
bottom 8,
below 23,
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
},
conformers {
{
x {
{ 25459, 10, -4 },
{ 24947, 10, -4 },
{ 61902, 10, -4 },
{ 41419, 10, -4 },
{ 69366, 10, -4 },
{ 6067, 10, -3 },
{ 5166, 10, -3 },
{ 62895, 10, -4 },
{ 50722, 10, -4 },
{ 4265, 10, -3 },
{ 59282, 10, -4 },
{ 68667, 10, -4 },
{ 40425, 10, -4 },
{ 5666, 10, -3 },
{ 4666, 10, -3 },
{ 33967, 10, -4 },
{ 42148, 10, -4 },
{ 33714, 10, -4 },
{ 62007, 10, -4 },
{ 41314, 10, -4 },
{ 56868, 10, -4 },
{ 46452, 10, -4 },
{ 66424, 10, -4 },
{ 68481, 10, -4 },
{ 66761, 10, -4 },
{ 54931, 10, -4 },
{ 62889, 10, -4 },
{ 7492, 10, -3 },
{ 70362, 10, -4 },
{ 74833, 10, -4 },
{ 3656, 10, -3 },
{ 34839, 10, -4 },
{ 4206, 10, -3 },
{ 68206, 10, -4 },
{ 35114, 10, -4 },
{ 2, 10, 0 },
{ 24812, 10, -4 },
{ 68102, 10, -4 },
{ 35219, 10, -4 }
},
y {
{ -8744, 10, -4 },
{ -28646, 10, -4 },
{ 34845, 10, -4 },
{ 34845, 10, -4 },
{ -15098, 10, -4 },
{ -9364, 10, -4 },
{ -13703, 10, -4 },
{ 385, 10, -4 },
{ -24077, 10, -4 },
{ -9364, 10, -4 },
{ -30011, 10, -4 },
{ -25491, 10, -4 },
{ 385, 10, -4 },
{ 8204, 10, -4 },
{ 8204, 10, -4 },
{ -13998, 10, -4 },
{ -2891, 10, -3 },
{ -23836, 10, -4 },
{ 17143, 10, -4 },
{ 17143, 10, -4 },
{ 26204, 10, -4 },
{ 26204, 10, -4 },
{ -7054, 10, -4 },
{ -2305, 10, -4 },
{ 5233, 10, -4 },
{ -34427, 10, -4 },
{ -35054, 10, -4 },
{ -12344, 10, -4 },
{ -31455, 10, -4 },
{ -24842, 10, -4 },
{ 5233, 10, -4 },
{ -2305, 10, -4 },
{ -35109, 10, -4 },
{ 17071, 10, -4 },
{ 17071, 10, -4 },
{ -11684, 10, -4 },
{ -34845, 10, -4 },
{ 34821, 10, -4 },
{ 34821, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
7,
9,
10,
14,
14,
15,
16,
17,
19,
20,
21
},
aid2 {
8,
9,
10,
17,
16,
15,
19,
20,
18,
18,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 42, 10, 1 }
},
{
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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
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 0
},
{
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 '00000371E07A38000000000000000000000000000000000000003C60
80000600000000B14000001E00100800000C2CC19804300682C002008002204200008200002020
000088800E8C8809262282911384700964D011899807B0D0F30EA0000300001840004000060000
308000000000000000'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 "11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3,5,7,14
,16-hexaene-5,6,16,17-tetrol"
},
{
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 "11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3,5,7,14
,16-hexaene-5,6,16,17-tetrol"
},
{
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 "11-azatetracyclo[8.7.1.03,8.014,18]o
ctadeca-1(18),3,5,7,14,16-hexaene-5,6,16,17-tetrol"
},
{
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 "11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3,5,7,14
,16-hexaene-5,6,16,17-tetrol"
},
{
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 "11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3,5,7,14
,16-hexaene-5,6,16,17-tetrol"
},
{
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 "11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(18),3,5,7,14
,16-hexaene-5,6,16,17-tetrol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H17NO4/c19-13-6-9-3-11-16-8(5-15(21)17(11)22)1
-2-18-12(16)4-10(9)7-14(13)20/h5-7,12,18-22H,1-4H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OQZDHVLOXGSNKR-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 { 19, 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 "299.11575802"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H17NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "299.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CNC2CC3=CC(=C(C=C3CC4=C2C1=CC(=C4O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CNC2CC3=CC(=C(C=C3CC4=C2C1=CC(=C4O)O)O)O"
},
{
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 { 93, 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 "299.11575802"
}
},
count {
heavy-atom 22,
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
}
}
}