PC-Compounds ::= {
{
id {
id cid 3108374
},
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,
40,
41,
42,
43
},
element {
o,
o,
n,
c,
c,
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,
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,
14,
14,
15,
15,
15,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
13,
21,
16,
22,
4,
8,
15,
5,
6,
23,
7,
9,
11,
24,
25,
10,
14,
10,
26,
27,
12,
13,
28,
29,
12,
17,
18,
16,
16,
30,
31,
32,
33,
19,
34,
20,
35,
20,
36,
37,
38,
39,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 3,
top 5,
bottom 6,
below 23,
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,
38,
39,
40,
41,
42,
43
},
conformers {
{
x {
{ 37782, 10, -4 },
{ 55442, 10, -4 },
{ 63903, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 64421, 10, -4 },
{ 72558, 10, -4 },
{ 4666, 10, -3 },
{ 72814, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 465, 10, -2 },
{ 64501, 10, -4 },
{ 63829, 10, -4 },
{ 5548, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 37667, 10, -4 },
{ 64082, 10, -4 },
{ 55317, 10, -4 },
{ 42675, 10, -4 },
{ 50646, 10, -4 },
{ 74575, 10, -4 },
{ 78685, 10, -4 },
{ 78885, 10, -4 },
{ 75131, 10, -4 },
{ 69882, 10, -4 },
{ 57629, 10, -4 },
{ 63783, 10, -4 },
{ 70029, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 43866, 10, -4 },
{ 37595, 10, -4 },
{ 31467, 10, -4 },
{ 67203, 10, -4 },
{ 6944, 10, -3 },
{ 60962, 10, -4 }
},
y {
{ 14936, 10, -4 },
{ 25314, 10, -4 },
{ -20348, 10, -4 },
{ -15378, 10, -4 },
{ -5378, 10, -4 },
{ -20378, 10, -4 },
{ -31, 10, -3 },
{ -15506, 10, -4 },
{ -378, 10, -4 },
{ -5592, 10, -4 },
{ -15378, 10, -4 },
{ -5378, 10, -4 },
{ 10037, 10, -4 },
{ 10106, 10, -4 },
{ -30348, 10, -4 },
{ 15314, 10, -4 },
{ -20725, 10, -4 },
{ -32, 10, -4 },
{ -15587, 10, -4 },
{ -517, 10, -3 },
{ 24936, 10, -4 },
{ 30348, 10, -4 },
{ -21578, 10, -4 },
{ -25128, 10, -4 },
{ -25128, 10, -4 },
{ -21369, 10, -4 },
{ -14562, 10, -4 },
{ -6851, 10, -4 },
{ 158, 10, -4 },
{ 13185, 10, -4 },
{ -30302, 10, -4 },
{ -36547, 10, -4 },
{ -30393, 10, -4 },
{ -26925, 10, -4 },
{ 6168, 10, -4 },
{ -18707, 10, -4 },
{ -205, 10, -3 },
{ 25007, 10, -4 },
{ 31135, 10, -4 },
{ 24864, 10, -4 },
{ 2499, 10, -3 },
{ 33468, 10, -4 },
{ 35705, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
5,
7,
9,
11,
11,
12,
13,
14,
17,
18,
19
},
aid2 {
6,
7,
9,
14,
13,
12,
17,
18,
16,
16,
19,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 401, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07A30000000000000000000000000000000000000003C60
C1000000000000F14000001E00000000000C2CC198063206830004008002204200008208002020
000888000E8C880D262284B11B84302A64C0118AA807B0D0F30EA000030000184000D000068000
348000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g
]quinoline"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g
]quinoline"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g
]quinoline"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g
]quinoline"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g
]quinoline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7
-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ORJVQPIHKOARKV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 34, 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 "295.157228913"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H21NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "295.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CCC2=CC(=C(C3=C2C1CC4=CC=CC=C43)OC)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 217, 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 "295.157228913"
}
},
count {
heavy-atom 22,
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
}
}
}