PC-Compounds ::= {
{
id {
id cid 46241271
},
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,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
20,
20,
21,
21,
22,
24,
24
},
aid2 {
13,
33,
14,
34,
15,
35,
18,
37,
18,
19,
22,
24,
23,
24,
11,
19,
31,
11,
12,
16,
25,
13,
26,
14,
18,
27,
15,
28,
15,
29,
30,
17,
20,
19,
21,
22,
32,
23,
36,
23,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 16,
bottom 12,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 13,
bottom 10,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 18,
bottom 14,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 11,
bottom 15,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 12,
bottom 15,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 13,
bottom 14,
below 30,
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
},
conformers {
{
x {
{ 28779, 10, -4 },
{ 64927, 10, -4 },
{ 46894, 10, -4 },
{ 73359, 10, -4 },
{ 64412, 10, -4 },
{ 2, 10, 0 },
{ 62392, 10, -4 },
{ 48454, 10, -4 },
{ 28522, 10, -4 },
{ 46523, 10, -4 },
{ 37542, 10, -4 },
{ 56042, 10, -4 },
{ 37459, 10, -4 },
{ 56209, 10, -4 },
{ 46855, 10, -4 },
{ 46362, 10, -4 },
{ 37702, 10, -4 },
{ 64604, 10, -4 },
{ 28602, 10, -4 },
{ 55022, 10, -4 },
{ 37702, 10, -4 },
{ 55022, 10, -4 },
{ 46362, 10, -4 },
{ 58341, 10, -4 },
{ 53801, 10, -4 },
{ 30165, 10, -4 },
{ 55911, 10, -4 },
{ 32107, 10, -4 },
{ 61536, 10, -4 },
{ 41492, 10, -4 },
{ 2314, 10, -3 },
{ 60392, 10, -4 },
{ 28755, 10, -4 },
{ 64998, 10, -4 },
{ 52275, 10, -4 },
{ 32332, 10, -4 },
{ 78668, 10, -4 },
{ 64237, 10, -4 },
{ 57054, 10, -4 }
},
y {
{ -2436, 10, -3 },
{ -24221, 10, -4 },
{ -34818, 10, -4 },
{ -8139, 10, -4 },
{ 6692, 10, -4 },
{ 1218, 10, -3 },
{ 2882, 10, -3 },
{ 36867, 10, -4 },
{ -3336, 10, -4 },
{ -3266, 10, -4 },
{ -8544, 10, -4 },
{ -8472, 10, -4 },
{ -19393, 10, -4 },
{ -19321, 10, -4 },
{ -24818, 10, -4 },
{ 7149, 10, -4 },
{ 12149, 10, -4 },
{ -3306, 10, -4 },
{ 708, 10, -3 },
{ 12149, 10, -4 },
{ 22149, 10, -4 },
{ 22149, 10, -4 },
{ 27149, 10, -4 },
{ 37898, 10, -4 },
{ 1125, 10, -4 },
{ -12765, 10, -4 },
{ -2274, 10, -4 },
{ -16262, 10, -4 },
{ -16149, 10, -4 },
{ -27929, 10, -4 },
{ -6415, 10, -4 },
{ 9049, 10, -4 },
{ -3056, 10, -3 },
{ -3042, 10, -3 },
{ -37898, 10, -4 },
{ 25249, 10, -4 },
{ -4936, 10, -4 },
{ 39815, 10, -4 },
{ 43962, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
13,
14,
15,
16,
16,
17,
20,
21,
22
},
aid2 {
25,
26,
18,
1,
2,
3,
17,
20,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 556, 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 8
},
{
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 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 '00000371C0723C000000000000000000000000000001200000003C60
80000000000048B10000001E00100800000D3CE19807300E82C00600880221D218008208002420
000088810E8CC81F363684B51BA4712A67F6119FA987FEFDF7DEA0000100001040004080029400
34A000000000000000'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 "(1R,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,1
1b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylic acid"
},
{
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 "(1R,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,1
1b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylic acid"
},
{
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 "(1R,2S,3R,4S,4aR
,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexah
ydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylic acid"
},
{
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 "(1R,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,1
1b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylic acid"
},
{
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 "(1R,2S,3R,4S,4aR,11bR)-2,3,4-tris(oxidanyl)-6-oxidanyliden
e-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylic
acid"
},
{
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 "(1R,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-keto-2,3,4,4a,5,
11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H15NO8/c17-11-9(15(21)22)8-4-1-6-7(24-3-23-6)2
-5(4)14(20)16-10(8)12(18)13(11)19/h1-2,8-13,17-19H,3H2,(H,16,20)(H,21,22)/t8-,
9+,10+,11-,12-,13+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZOYIACAVKZDTDR-JQPUBBMISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -11, 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 "337.07976644"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H15NO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "337.28"
},
{
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)C4C(C(C(C(C4NC3=O)O)O)O)C(=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)[C@H]4[C@H]([C@@H]([C@H]([C@H]([C@@H]
4NC3=O)O)O)O)C(=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 { 146, 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 "337.07976644"
}
},
count {
heavy-atom 24,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}