PC-Compounds ::= {
{
id {
id cid 57413111
},
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
},
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
18,
18,
19,
21,
21
},
aid2 {
10,
31,
11,
32,
12,
33,
16,
19,
21,
20,
21,
9,
16,
29,
9,
10,
14,
22,
11,
23,
12,
24,
13,
25,
13,
26,
27,
28,
15,
17,
16,
18,
19,
30,
20,
34,
20,
35,
36
},
order {
single,
single,
single,
single,
single,
single,
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 8,
above 9,
top 14,
bottom 10,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 8,
bottom 11,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 8,
bottom 12,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 9,
bottom 13,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 10,
bottom 13,
below 26,
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
},
conformers {
{
x {
{ 64604, 10, -4 },
{ 28779, 10, -4 },
{ 64927, 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 },
{ 28602, 10, -4 },
{ 55022, 10, -4 },
{ 37702, 10, -4 },
{ 55022, 10, -4 },
{ 46362, 10, -4 },
{ 58341, 10, -4 },
{ 53801, 10, -4 },
{ 30165, 10, -4 },
{ 61464, 10, -4 },
{ 32107, 10, -4 },
{ 61536, 10, -4 },
{ 42882, 10, -4 },
{ 50865, 10, -4 },
{ 2314, 10, -3 },
{ 60392, 10, -4 },
{ 70032, 10, -4 },
{ 28755, 10, -4 },
{ 64998, 10, -4 },
{ 32332, 10, -4 },
{ 64237, 10, -4 },
{ 57054, 10, -4 }
},
y {
{ -6975, 10, -4 },
{ -28029, 10, -4 },
{ -2789, 10, -3 },
{ 8511, 10, -4 },
{ 25151, 10, -4 },
{ 33198, 10, -4 },
{ -7004, 10, -4 },
{ -6935, 10, -4 },
{ -12213, 10, -4 },
{ -12141, 10, -4 },
{ -23062, 10, -4 },
{ -2299, 10, -3 },
{ -28487, 10, -4 },
{ 348, 10, -3 },
{ 848, 10, -3 },
{ 3412, 10, -4 },
{ 848, 10, -3 },
{ 1848, 10, -3 },
{ 1848, 10, -3 },
{ 2348, 10, -3 },
{ 34229, 10, -4 },
{ -2544, 10, -4 },
{ -16434, 10, -4 },
{ -15148, 10, -4 },
{ -19931, 10, -4 },
{ -19818, 10, -4 },
{ -33247, 10, -4 },
{ -33216, 10, -4 },
{ -10084, 10, -4 },
{ 538, 10, -3 },
{ -9971, 10, -4 },
{ -34229, 10, -4 },
{ -34089, 10, -4 },
{ 2158, 10, -3 },
{ 36146, 10, -4 },
{ 40294, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
11,
12,
14,
14,
15,
17,
18,
19
},
aid2 {
22,
23,
1,
2,
3,
15,
17,
18,
19,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 445, 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 '00000371C07238000000000000000000000000000001200000003C60
80000000000048B10000001E00100800000D3CE19807300E82C006008802215210008208002420
000088810E8CC81F363284B51BA4712A67D6119FA987FAFDFFDEA0000100001040004280021400
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 "(1S,2R,4R,4aS,11bR)-1,2,4-trihydroxy-2,3,4,4a,5,11b-hexahy
dro-1H-[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 "(1S,2R,4R,4aS,11bR)-1,2,4-trihydroxy-2,3,4,4a,5,11b-hexahy
dro-1H-[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 "(1S,2R,4R,4aS,11bR)-1,2,4-trihydroxy-2,3,4,4a,5,11b-hexahydro-1H-[
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 "(1S,2R,4R,4aS,11bR)-1,2,4-trihydroxy-2,3,4,4a,5,11b-hexahy
dro-1H-[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 "(1S,2R,4R,4aS,11bR)-1,2,4-tris(oxidanyl)-2,3,4,4a,5,11b-he
xahydro-1H-[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 "(1S,2R,4R,4aS,11bR)-1,2,4-trihydroxy-2,3,4,4a,5,11b-hexahy
dro-1H-[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/C14H15NO6/c16-7-3-8(17)13(18)11-5-1-9-10(21-4-20-
9)2-6(5)14(19)15-12(7)11/h1-2,7-8,11-13,16-18H,3-4H2,(H,15,19)/t7-,8-,11-,12-,
13-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BTYQWSMDYZQIRL-ORKLKTCESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -8, 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 "293.08993720"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H15NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "293.27"
},
{
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)C3=CC4=C(C=C3C(=O)N2)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 "C1[C@H]([C@@H]2[C@H]([C@@H]([C@@H]1O)O)C3=CC4=C(C=C3C(=O)N
2)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 "293.08993720"
}
},
count {
heavy-atom 21,
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
}
}
}