PC-Compounds ::= {
{
id {
id cid 10154
},
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,
44,
45
},
element {
o,
o,
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,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
17,
19,
19,
20,
20,
21,
23,
23,
23,
24,
24,
24
},
aid2 {
15,
23,
18,
38,
21,
24,
22,
42,
6,
10,
17,
7,
8,
25,
9,
11,
13,
26,
27,
12,
16,
12,
28,
29,
14,
15,
30,
31,
14,
19,
20,
18,
18,
32,
33,
34,
35,
22,
36,
21,
37,
22,
39,
40,
41,
43,
44,
45
},
order {
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 8,
bottom 7,
below 25,
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,
38,
39,
40,
41,
42,
43,
44,
45
},
conformers {
{
x {
{ 55103, 10, -4 },
{ 72762, 10, -4 },
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 81223, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81741, 10, -4 },
{ 89878, 10, -4 },
{ 63981, 10, -4 },
{ 90134, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 6382, 10, -3 },
{ 81821, 10, -4 },
{ 81149, 10, -4 },
{ 728, 10, -2 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54987, 10, -4 },
{ 2, 10, 0 },
{ 72636, 10, -4 },
{ 59995, 10, -4 },
{ 67966, 10, -4 },
{ 91895, 10, -4 },
{ 96006, 10, -4 },
{ 96205, 10, -4 },
{ 92452, 10, -4 },
{ 87203, 10, -4 },
{ 74949, 10, -4 },
{ 81103, 10, -4 },
{ 87349, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 78119, 10, -4 },
{ 61187, 10, -4 },
{ 54915, 10, -4 },
{ 48787, 10, -4 },
{ 28703, 10, -4 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 }
},
y {
{ 15892, 10, -4 },
{ 2627, 10, -3 },
{ 819, 10, -4 },
{ -19664, 10, -4 },
{ -19391, 10, -4 },
{ -14422, 10, -4 },
{ -4422, 10, -4 },
{ -19422, 10, -4 },
{ 646, 10, -4 },
{ -1455, 10, -3 },
{ 578, 10, -4 },
{ -4636, 10, -4 },
{ -14422, 10, -4 },
{ -4422, 10, -4 },
{ 10993, 10, -4 },
{ 11062, 10, -4 },
{ -29391, 10, -4 },
{ 16271, 10, -4 },
{ -19769, 10, -4 },
{ 925, 10, -4 },
{ -4214, 10, -4 },
{ -1463, 10, -3 },
{ 25892, 10, -4 },
{ -4147, 10, -4 },
{ -22922, 10, -4 },
{ -24172, 10, -4 },
{ -24172, 10, -4 },
{ -20412, 10, -4 },
{ -13606, 10, -4 },
{ -5895, 10, -4 },
{ 1115, 10, -4 },
{ 14142, 10, -4 },
{ -29345, 10, -4 },
{ -35591, 10, -4 },
{ -29437, 10, -4 },
{ -25968, 10, -4 },
{ 7124, 10, -4 },
{ 29391, 10, -4 },
{ 25964, 10, -4 },
{ 32091, 10, -4 },
{ 2582, 10, -3 },
{ -25864, 10, -4 },
{ 1234, 10, -4 },
{ -7226, 10, -4 },
{ -9528, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
7,
9,
11,
13,
13,
14,
15,
16,
19,
20,
21
},
aid2 {
25,
9,
11,
16,
15,
14,
19,
20,
18,
18,
22,
21,
22
}
}
}
}
}
},
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 { 461, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 2
},
{
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 '00000371E07A38000000000000000000000000000000000000003C60
C1000000000000F14000001E00000800000C2CC198063206830006008002204200008208002020
000088000E8C880D262286B11B84702B64C0118BB807B0F0FF0EA000030000184000D000068000
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 "(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-diben
zo[de,g]quinoline-2,9-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)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-diben
zo[de,g]quinoline-2,9-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)-1,10-dimethoxy-6-methyl-5,6,6a,
7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-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)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-diben
zo[de,g]quinoline-2,9-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)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-diben
zo[de,g]quinoline-2,9-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)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-diben
zo[de,g]quinoline-2,9-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/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16
(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LZJRNLRASBVRRX-ZDUSSCGKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "327.14705815"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H21NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "327.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)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=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)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 { 622, 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 "327.14705815"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}