PC-Compounds ::= {
{
id {
id cid 71231918
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
17,
17,
18,
19,
21,
21
},
aid2 {
9,
30,
11,
31,
19,
21,
20,
21,
16,
18,
34,
8,
16,
28,
9,
10,
22,
11,
23,
13,
14,
12,
24,
14,
25,
26,
15,
17,
27,
16,
18,
19,
29,
20,
20,
32,
33
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 9,
bottom 10,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 11,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 9,
bottom 12,
below 24,
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
},
conformers {
{
x {
{ 28779, 10, -4 },
{ 46894, 10, -4 },
{ 62392, 10, -4 },
{ 48454, 10, -4 },
{ 2, 10, 0 },
{ 29042, 10, -4 },
{ 28522, 10, -4 },
{ 37542, 10, -4 },
{ 37459, 10, -4 },
{ 46523, 10, -4 },
{ 46855, 10, -4 },
{ 56209, 10, -4 },
{ 46362, 10, -4 },
{ 56042, 10, -4 },
{ 37702, 10, -4 },
{ 28602, 10, -4 },
{ 55022, 10, -4 },
{ 37702, 10, -4 },
{ 55022, 10, -4 },
{ 46362, 10, -4 },
{ 58341, 10, -4 },
{ 30165, 10, -4 },
{ 32107, 10, -4 },
{ 41492, 10, -4 },
{ 5839, 10, -3 },
{ 62301, 10, -4 },
{ 61351, 10, -4 },
{ 2314, 10, -3 },
{ 60392, 10, -4 },
{ 28755, 10, -4 },
{ 52275, 10, -4 },
{ 64237, 10, -4 },
{ 57054, 10, -4 },
{ 29042, 10, -4 }
},
y {
{ -2436, 10, -3 },
{ -34818, 10, -4 },
{ 2882, 10, -3 },
{ 36867, 10, -4 },
{ 1218, 10, -3 },
{ 27149, 10, -4 },
{ -3336, 10, -4 },
{ -8544, 10, -4 },
{ -19393, 10, -4 },
{ -3266, 10, -4 },
{ -24818, 10, -4 },
{ -19321, 10, -4 },
{ 7149, 10, -4 },
{ -8472, 10, -4 },
{ 12149, 10, -4 },
{ 708, 10, -3 },
{ 12149, 10, -4 },
{ 22149, 10, -4 },
{ 22149, 10, -4 },
{ 27149, 10, -4 },
{ 37898, 10, -4 },
{ -12765, 10, -4 },
{ -16262, 10, -4 },
{ -27929, 10, -4 },
{ -25125, 10, -4 },
{ -18166, 10, -4 },
{ -527, 10, -3 },
{ -6415, 10, -4 },
{ 9049, 10, -4 },
{ -3056, 10, -3 },
{ -37898, 10, -4 },
{ 39815, 10, -4 },
{ 43962, 10, -4 },
{ 33349, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
11,
13,
13,
15,
17,
18,
19
},
aid2 {
22,
1,
2,
15,
17,
18,
19,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 494, 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 6
},
{
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 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 '00000371C07238000000000000000000000000000001200000003C40
80000000000048B10000001E00100800000C3CE19807300E82C006008802215210008208002420
000088810E8CC81F373686B51BA4716B67F6159FB907BAFDFFDEA0000108001840004000021000
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 "(3R,4S,4aR)-3,4,7-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]d
ioxolo[4,5-j]phenanthridin-6-one"
},
{
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 "(3R,4S,4aR)-3,4,7-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]d
ioxolo[4,5-j]phenanthridin-6-one"
},
{
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 "(3R,4S,4aR)-3,4,7-trihydroxy-3
,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one"
},
{
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 "(3R,4S,4aR)-3,4,7-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]d
ioxolo[4,5-j]phenanthridin-6-one"
},
{
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 "(3R,4S,4aR)-3,4,7-tris(oxidanyl)-3,4,4a,5-tetrahydro-2H-[1
,3]dioxolo[4,5-j]phenanthridin-6-one"
},
{
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 "(3R,4S,4aR)-3,4,7-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]d
ioxolo[4,5-j]phenanthridin-6-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H13NO6/c16-7-2-1-5-6-3-8-13(21-4-20-8)12(18)9(
6)14(19)15-10(5)11(7)17/h1,3,7,10-11,16-18H,2,4H2,(H,15,19)/t7-,10-,11-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CPOVEYLJEXWWDA-AVPPRXQKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "291.07428713"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H13NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "291.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C=C2C(C(C1O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C=C2[C@H]([C@@H]([C@@H]1O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)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 { 108, 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 "291.07428713"
}
},
count {
heavy-atom 21,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}