PC-Compounds ::= {
{
id {
id cid 2215
},
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,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20
},
aid2 {
17,
36,
19,
37,
4,
8,
13,
5,
6,
21,
7,
10,
11,
22,
23,
9,
14,
9,
24,
25,
26,
27,
12,
15,
12,
16,
17,
28,
29,
30,
18,
31,
18,
32,
20,
33,
19,
34,
20,
35
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 3,
top 5,
bottom 6,
below 21,
parity any,
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 {
{ 43198, 10, -4 },
{ 25381, 10, -4 },
{ 77925, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 78443, 10, -4 },
{ 8658, 10, -3 },
{ 86836, 10, -4 },
{ 60682, 10, -4 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 77851, 10, -4 },
{ 78523, 10, -4 },
{ 60522, 10, -4 },
{ 43083, 10, -4 },
{ 43083, 10, -4 },
{ 69502, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 69339, 10, -4 },
{ 56697, 10, -4 },
{ 64668, 10, -4 },
{ 88597, 10, -4 },
{ 92708, 10, -4 },
{ 92907, 10, -4 },
{ 89154, 10, -4 },
{ 71651, 10, -4 },
{ 77805, 10, -4 },
{ 84051, 10, -4 },
{ 83904, 10, -4 },
{ 55117, 10, -4 },
{ 43154, 10, -4 },
{ 69478, 10, -4 },
{ 28665, 10, -4 },
{ 37865, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 17484, 10, -4 },
{ 738, 10, -3 },
{ -12831, 10, -4 },
{ -7862, 10, -4 },
{ 2138, 10, -4 },
{ -12862, 10, -4 },
{ 7207, 10, -4 },
{ -7989, 10, -4 },
{ 1924, 10, -4 },
{ 7138, 10, -4 },
{ -7862, 10, -4 },
{ 2138, 10, -4 },
{ -22831, 10, -4 },
{ 17623, 10, -4 },
{ 17553, 10, -4 },
{ -13208, 10, -4 },
{ 7485, 10, -4 },
{ 22831, 10, -4 },
{ 2346, 10, -4 },
{ -807, 10, -3 },
{ -14062, 10, -4 },
{ -17611, 10, -4 },
{ -17611, 10, -4 },
{ -13852, 10, -4 },
{ -7046, 10, -4 },
{ 665, 10, -4 },
{ 7675, 10, -4 },
{ -22785, 10, -4 },
{ -29031, 10, -4 },
{ -22877, 10, -4 },
{ 20702, 10, -4 },
{ 20591, 10, -4 },
{ -19408, 10, -4 },
{ 29031, 10, -4 },
{ -11191, 10, -4 },
{ 20646, 10, -4 },
{ 43, 10, -2 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
5,
7,
10,
11,
11,
12,
14,
15,
16,
17,
19
},
aid2 {
6,
7,
10,
14,
15,
12,
16,
17,
18,
18,
20,
19,
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 { 374, 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 2
},
{
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
C1000000000000F14000001E00000800000C2CC198043206830002008002204200008200002020
000888000E8C8809262282911384700964C01189980790D0F30EA000030000184000D000068000
348000000000000000'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 "6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-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 "6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-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 "6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g
]quinoline-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 "6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-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 "6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-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 "6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-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/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-
5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VMWNQDUVQKEIOC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 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 "CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)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 "CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)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 { 437, 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 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}