PC-Compounds ::= {
{
id {
id cid 434381
},
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,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
17,
17,
18,
18,
19,
21,
21
},
aid2 {
9,
29,
10,
31,
12,
32,
19,
21,
20,
21,
16,
8,
16,
27,
9,
11,
22,
10,
23,
12,
24,
13,
14,
13,
25,
26,
15,
17,
16,
18,
19,
28,
20,
30,
20,
33,
34
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 9,
bottom 11,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 10,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 9,
bottom 12,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 10,
bottom 13,
below 25,
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
},
conformers {
{
x {
{ 28779, 10, -4 },
{ 46894, 10, -4 },
{ 64927, 10, -4 },
{ 62392, 10, -4 },
{ 48454, 10, -4 },
{ 2, 10, 0 },
{ 28522, 10, -4 },
{ 37542, 10, -4 },
{ 37459, 10, -4 },
{ 46855, 10, -4 },
{ 46523, 10, -4 },
{ 56209, 10, -4 },
{ 56042, 10, -4 },
{ 46362, 10, -4 },
{ 37702, 10, -4 },
{ 28602, 10, -4 },
{ 55022, 10, -4 },
{ 37702, 10, -4 },
{ 55022, 10, -4 },
{ 46362, 10, -4 },
{ 58341, 10, -4 },
{ 32161, 10, -4 },
{ 32107, 10, -4 },
{ 41492, 10, -4 },
{ 61536, 10, -4 },
{ 61351, 10, -4 },
{ 2314, 10, -3 },
{ 60392, 10, -4 },
{ 28755, 10, -4 },
{ 32332, 10, -4 },
{ 52275, 10, -4 },
{ 7026, 10, -3 },
{ 64237, 10, -4 },
{ 57054, 10, -4 }
},
y {
{ -2436, 10, -3 },
{ -34818, 10, -4 },
{ -24221, 10, -4 },
{ 2882, 10, -3 },
{ 36867, 10, -4 },
{ 1218, 10, -3 },
{ -3336, 10, -4 },
{ -8544, 10, -4 },
{ -19393, 10, -4 },
{ -24818, 10, -4 },
{ -3266, 10, -4 },
{ -19321, 10, -4 },
{ -8472, 10, -4 },
{ 7149, 10, -4 },
{ 12149, 10, -4 },
{ 708, 10, -3 },
{ 12149, 10, -4 },
{ 22149, 10, -4 },
{ 22149, 10, -4 },
{ 27149, 10, -4 },
{ 37898, 10, -4 },
{ -11623, 10, -4 },
{ -16262, 10, -4 },
{ -27929, 10, -4 },
{ -16149, 10, -4 },
{ -527, 10, -3 },
{ -6415, 10, -4 },
{ 9049, 10, -4 },
{ -3056, 10, -3 },
{ 25249, 10, -4 },
{ -37898, 10, -4 },
{ -21059, 10, -4 },
{ 39815, 10, -4 },
{ 43962, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
12,
14,
14,
15,
17,
18,
19
},
aid2 {
7,
1,
2,
3,
15,
17,
18,
19,
20,
20
}
}
}
}
}
},
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 { 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
000088810E8CC81F363284B51BA4712A67D6119FB987BADDF3DEA0000100001040004000020000
208000000000000000'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 "2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[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 "2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[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 "2,3,4-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 "2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[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 "2,3,4-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 "2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[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/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(1
9)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YYDLFVZOIDOGSO-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 { -14, 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 "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 "C1OC2=C(O1)C=C3C(=C2)C4=CC(C(C(C4NC3=O)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 "C1OC2=C(O1)C=C3C(=C2)C4=CC(C(C(C4NC3=O)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 { 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 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}