PC-Compounds ::= {
{
id {
id cid 57413109
},
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
},
element {
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
15,
15,
16,
16,
17,
19,
19
},
aid2 {
8,
30,
17,
19,
18,
19,
14,
6,
14,
25,
7,
8,
20,
9,
11,
21,
10,
22,
12,
15,
13,
23,
24,
13,
26,
14,
16,
27,
17,
28,
18,
29,
18,
31,
32
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 7,
bottom 8,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 9,
bottom 11,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 6,
bottom 10,
below 22,
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
},
conformers {
{
x {
{ 28779, 10, -4 },
{ 62392, 10, -4 },
{ 48454, 10, -4 },
{ 2, 10, 0 },
{ 28522, 10, -4 },
{ 37542, 10, -4 },
{ 46523, 10, -4 },
{ 37459, 10, -4 },
{ 46362, 10, -4 },
{ 46855, 10, -4 },
{ 56042, 10, -4 },
{ 37702, 10, -4 },
{ 56209, 10, -4 },
{ 28602, 10, -4 },
{ 55022, 10, -4 },
{ 37702, 10, -4 },
{ 55022, 10, -4 },
{ 46362, 10, -4 },
{ 58341, 10, -4 },
{ 30165, 10, -4 },
{ 53801, 10, -4 },
{ 32107, 10, -4 },
{ 42882, 10, -4 },
{ 50865, 10, -4 },
{ 2314, 10, -3 },
{ 61351, 10, -4 },
{ 61614, 10, -4 },
{ 60392, 10, -4 },
{ 32332, 10, -4 },
{ 28755, 10, -4 },
{ 64237, 10, -4 },
{ 57054, 10, -4 }
},
y {
{ -28029, 10, -4 },
{ 25151, 10, -4 },
{ 33198, 10, -4 },
{ 8511, 10, -4 },
{ -7004, 10, -4 },
{ -12213, 10, -4 },
{ -6935, 10, -4 },
{ -23062, 10, -4 },
{ 348, 10, -3 },
{ -28487, 10, -4 },
{ -12141, 10, -4 },
{ 848, 10, -3 },
{ -2299, 10, -3 },
{ 3412, 10, -4 },
{ 848, 10, -3 },
{ 1848, 10, -3 },
{ 1848, 10, -3 },
{ 2348, 10, -3 },
{ 34229, 10, -4 },
{ -16434, 10, -4 },
{ -2544, 10, -4 },
{ -19931, 10, -4 },
{ -33247, 10, -4 },
{ -33216, 10, -4 },
{ -10084, 10, -4 },
{ -8938, 10, -4 },
{ -26028, 10, -4 },
{ 538, 10, -3 },
{ 2158, 10, -3 },
{ -34229, 10, -4 },
{ 36146, 10, -4 },
{ 40294, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
9,
12,
15,
16,
17
},
aid2 {
20,
21,
1,
12,
15,
16,
17,
18,
18
}
}
}
}
}
},
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 { 424, 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 4
},
{
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 2
},
{
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
80000000000048B10000001E00100800000D3CE19807300E82C006008802215210008208002420
000888810E8CC81F363284B51BA4712A64D6119EA987BADDF3DEA0000100001040004000020000
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 "(4R,4aS,11bR)-4-hydroxy-4,4a,5,11b-tetrahydro-3H-[1,3]diox
olo[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 "(4R,4aS,11bR)-4-hydroxy-4,4a,5,11b-tetrahydro-3H-[1,3]diox
olo[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 "(4R,4aS,11bR)-4-hydroxy
-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridi
n-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 "(4R,4aS,11bR)-4-hydroxy-4,4a,5,11b-tetrahydro-3H-[1,3]diox
olo[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 "(4R,4aS,11bR)-4-oxidanyl-4,4a,5,11b-tetrahydro-3H-[1,3]dio
xolo[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 "(4R,4aS,11bR)-4-hydroxy-4,4a,5,11b-tetrahydro-3H-[1,3]diox
olo[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/C14H13NO4/c16-10-3-1-2-7-8-4-11-12(19-6-18-11)5-9
(8)14(17)15-13(7)10/h1-2,4-5,7,10,13,16H,3,6H2,(H,15,17)/t7-,10-,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 "ATCSOMLNRRZWNL-OHILOLKFSA-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 "259.08445790"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H13NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "259.26"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C=CC2C(C1O)NC(=O)C3=CC4=C(C=C23)OCO4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C=C[C@H]2[C@@H]([C@@H]1O)NC(=O)C3=CC4=C(C=C23)OCO4"
},
{
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 { 678, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "259.08445790"
}
},
count {
heavy-atom 19,
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
}
}
}