PC-Compounds ::= {
{
id {
id cid 5311070
},
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
},
element {
o,
o,
n,
c,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
19,
19,
20
},
aid2 {
17,
36,
18,
37,
4,
11,
27,
5,
6,
21,
7,
8,
22,
9,
23,
24,
10,
13,
12,
14,
10,
25,
26,
15,
12,
28,
29,
16,
17,
30,
19,
31,
18,
32,
20,
33,
18,
20,
34,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 3,
top 6,
bottom 5,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 8,
bottom 7,
below 22,
parity counterclockwise,
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
},
conformers {
{
x {
{ 28096, 10, -4 },
{ 46129, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 64421, 10, -4 },
{ 465, 10, -2 },
{ 38, 10, -1 },
{ 64501, 10, -4 },
{ 5548, 10, -3 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 3698, 10, -3 },
{ 29061, 10, -4 },
{ 55564, 10, -4 },
{ 29061, 10, -4 },
{ 36813, 10, -4 },
{ 46167, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 62649, 10, -4 },
{ 39267, 10, -4 },
{ 70537, 10, -4 },
{ 66466, 10, -4 },
{ 66636, 10, -4 },
{ 70601, 10, -4 },
{ 6069, 10, -3 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 31672, 10, -4 },
{ 29132, 10, -4 },
{ 60945, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 28024, 10, -4 },
{ 51486, 10, -4 }
},
y {
{ -18999, 10, -4 },
{ -29596, 10, -4 },
{ 27371, 10, -4 },
{ 17371, 10, -4 },
{ 12371, 10, -4 },
{ 12302, 10, -4 },
{ 1956, 10, -4 },
{ 17371, 10, -4 },
{ 1886, 10, -4 },
{ -3322, 10, -4 },
{ 32371, 10, -4 },
{ 27371, 10, -4 },
{ -3251, 10, -4 },
{ 12024, 10, -4 },
{ -14172, 10, -4 },
{ 32717, 10, -4 },
{ -14099, 10, -4 },
{ -19597, 10, -4 },
{ 17162, 10, -4 },
{ 27579, 10, -4 },
{ 21677, 10, -4 },
{ 8177, 10, -4 },
{ 11288, 10, -4 },
{ 18155, 10, -4 },
{ -3934, 10, -4 },
{ 2994, 10, -4 },
{ 30471, 10, -4 },
{ 3712, 10, -3 },
{ 3712, 10, -3 },
{ -48, 10, -4 },
{ 5824, 10, -4 },
{ -17251, 10, -4 },
{ 38917, 10, -4 },
{ 14042, 10, -4 },
{ 30699, 10, -4 },
{ -25198, 10, -4 },
{ -32717, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
7,
7,
8,
8,
10,
12,
13,
14,
15,
16,
17,
19
},
aid2 {
21,
22,
10,
13,
12,
14,
15,
16,
17,
19,
18,
20,
18,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 361, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07A30000000000000000000000000000000000000003C60
C1000000000000F14000001E00100800000D2CC19804300682C002008002204200008200002020
000888800E8C8809262282911384700964D01189980790D0F30EA0000100001040005000068000
248000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aS,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-
10,11-diol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aS,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-
10,11-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aS,12bR)-5,6,6a,7,8,1
2b-hexahydrobenzo[a]phenanthridine-10,11-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aS,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-
10,11-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aS,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-
10,11-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aS,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-
10,11-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)
12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BGOQGUHWXBGXJW-YOEHRIQHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 25, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "267.125928785"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H17NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "267.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2=CC(=C(C=C2C3C1NCC4=CC=CC=C34)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2=CC(=C(C=C2[C@H]3[C@H]1NCC4=CC=CC=C34)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 "2021.10.14"
},
value fval { 525, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "267.125928785"
}
},
count {
heavy-atom 20,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}