PC-Compounds ::= {
{
id {
id cid 57413192
},
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,
n,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
16,
16,
17,
17,
18,
20,
20,
21,
21,
22,
22,
22
},
aid2 {
9,
20,
18,
21,
19,
21,
15,
20,
22,
7,
15,
29,
8,
9,
23,
10,
12,
24,
11,
25,
13,
16,
14,
26,
27,
14,
28,
15,
17,
30,
18,
31,
19,
32,
19,
33,
34,
35,
36,
37,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 8,
bottom 9,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 12,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 7,
bottom 11,
below 25,
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 },
{ 62392, 10, -4 },
{ 48454, 10, -4 },
{ 2, 10, 0 },
{ 20061, 10, -4 },
{ 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 },
{ 28741, 10, -4 },
{ 58341, 10, -4 },
{ 20023, 10, -4 },
{ 30165, 10, -4 },
{ 53801, 10, -4 },
{ 32107, 10, -4 },
{ 42882, 10, -4 },
{ 50865, 10, -4 },
{ 61351, 10, -4 },
{ 2314, 10, -3 },
{ 61614, 10, -4 },
{ 60392, 10, -4 },
{ 32332, 10, -4 },
{ 30839, 10, -4 },
{ 34851, 10, -4 },
{ 64237, 10, -4 },
{ 57054, 10, -4 },
{ 13823, 10, -4 },
{ 19999, 10, -4 },
{ 26223, 10, -4 }
},
y {
{ -18646, 10, -4 },
{ 34534, 10, -4 },
{ 42581, 10, -4 },
{ 17895, 10, -4 },
{ -33612, 10, -4 },
{ 2379, 10, -4 },
{ -2829, 10, -4 },
{ 2448, 10, -4 },
{ -13679, 10, -4 },
{ 12863, 10, -4 },
{ -19104, 10, -4 },
{ -2758, 10, -4 },
{ 17863, 10, -4 },
{ -13607, 10, -4 },
{ 12795, 10, -4 },
{ 17863, 10, -4 },
{ 27863, 10, -4 },
{ 27863, 10, -4 },
{ 32863, 10, -4 },
{ -28646, 10, -4 },
{ 43612, 10, -4 },
{ -43612, 10, -4 },
{ -7051, 10, -4 },
{ 6839, 10, -4 },
{ -10548, 10, -4 },
{ -23864, 10, -4 },
{ -23833, 10, -4 },
{ 445, 10, -4 },
{ -7, 10, -2 },
{ -16644, 10, -4 },
{ 14763, 10, -4 },
{ 30963, 10, -4 },
{ -3448, 10, -3 },
{ -27592, 10, -4 },
{ 4553, 10, -3 },
{ 49677, 10, -4 },
{ -43588, 10, -4 },
{ -49812, 10, -4 },
{ -43636, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
10,
13,
16,
17,
18
},
aid2 {
23,
24,
1,
13,
16,
17,
18,
19,
19
}
}
}
}
}
},
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 { 468, 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 5
},
{
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 1
},
{
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 3
},
{
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 '00000371E07A38000000000000000000000000000001200000003C40
80000000000048B10000001E00100000000D3CE19807320E82C004008802215210008208002420
000888810E8CC81F263284B51BA5312A64D6119EA987BADDF3DEA0000100001040004000020000
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-(methoxymethoxy)-4,4a,5,11b-tetrahydro-3H-
[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 "(4R,4aS,11bR)-4-(methoxymethoxy)-4,4a,5,11b-tetrahydro-3H-
[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 "(4R,4aS,11bR)-4-(methox
ymethoxy)-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phe
nanthridin-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-(methoxymethoxy)-4,4a,5,11b-tetrahydro-3H-
[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 "(4R,4aS,11bR)-4-(methoxymethoxy)-4,4a,5,11b-tetrahydro-3H-
[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 "(4R,4aS,11bR)-4-(methoxymethoxy)-4,4a,5,11b-tetrahydro-3H-
[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/C16H17NO5/c1-19-7-20-12-4-2-3-9-10-5-13-14(22-8-2
1-13)6-11(10)16(18)17-15(9)12/h2-3,5-6,9,12,15H,4,7-8H2,1H3,(H,17,18)/t9-,12-,
15+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CMLVPKDKUZLVRM-BCQZVRRWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "303.11067264"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H17NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "303.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COCOC1CC=CC2C1NC(=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 "COCO[C@@H]1CC=C[C@H]2[C@@H]1NC(=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 { 66, 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 "303.11067264"
}
},
count {
heavy-atom 22,
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
}
}
}