PC-Compounds ::= {
{
id {
id cid 69782409
},
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,
46,
47,
48,
49,
50,
51,
52
},
element {
o,
o,
n,
n,
c,
c,
c,
c,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
17,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
16,
23,
18,
24,
6,
13,
17,
20,
6,
7,
11,
29,
8,
30,
9,
31,
32,
10,
33,
34,
10,
35,
36,
37,
38,
12,
14,
13,
15,
17,
16,
39,
18,
40,
18,
19,
21,
41,
22,
25,
22,
42,
26,
43,
44,
45,
46,
47,
48,
27,
49,
28,
50,
28,
51,
52
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 11,
bottom 7,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 5,
bottom 8,
below 30,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 6382, 10, -3 },
{ 81741, 10, -4 },
{ 728, 10, -2 },
{ 81821, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 63981, 10, -4 },
{ 3732, 10, -3 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 28718, 10, -4 },
{ 2, 10, 0 },
{ 81741, 10, -4 },
{ 6382, 10, -3 },
{ 81821, 10, -4 },
{ 728, 10, -2 },
{ 71309, 10, -4 },
{ 79969, 10, -4 },
{ 6164, 10, -3 },
{ 57729, 10, -4 },
{ 83786, 10, -4 },
{ 87858, 10, -4 },
{ 76774, 10, -4 },
{ 68791, 10, -4 },
{ 87922, 10, -4 },
{ 83957, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 49951, 10, -4 },
{ 49951, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 87074, 10, -4 },
{ 58415, 10, -4 },
{ 87203, 10, -4 },
{ 72777, 10, -4 }
},
y {
{ 25242, 10, -4 },
{ 4758, 10, -4 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 35415, 10, -4 },
{ 25068, 10, -4 },
{ 40693, 10, -4 },
{ 35484, 10, -4 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 25347, 10, -4 },
{ 4653, 10, -4 },
{ 20208, 10, -4 },
{ -5, 10, -1 },
{ 9792, 10, -4 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ 35241, 10, -4 },
{ 9725, 10, -4 },
{ -25068, 10, -4 },
{ -35415, 10, -4 },
{ -35484, 10, -4 },
{ -40693, 10, -4 },
{ 29307, 10, -4 },
{ 15693, 10, -4 },
{ 41219, 10, -4 },
{ 3426, 10, -3 },
{ 19216, 10, -4 },
{ 26082, 10, -4 },
{ 45452, 10, -4 },
{ 45422, 10, -4 },
{ 34376, 10, -4 },
{ 41305, 10, -4 },
{ 31546, 10, -4 },
{ -1546, 10, -4 },
{ -69, 10, -2 },
{ -231, 10, -2 },
{ 35218, 10, -4 },
{ 41441, 10, -4 },
{ 35265, 10, -4 },
{ 15106, 10, -4 },
{ 12804, 10, -4 },
{ 4344, 10, -4 },
{ -21907, 10, -4 },
{ -38453, 10, -4 },
{ -38564, 10, -4 },
{ -46893, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
11,
11,
12,
14,
15,
16,
17,
19,
20,
20,
21,
22,
25,
26,
27
},
aid2 {
17,
20,
29,
30,
12,
14,
15,
16,
18,
18,
19,
21,
22,
25,
22,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 579, 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 4
},
{
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 3
},
{
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 '00000371E07B30000000000000000000000000000000000000003C60
C1020000000000B1F400001E00000000000D2CC19E0632C6F2081400A003246244008288202122
2008982036EC980D26E2C4B19B84302A64C011CAE80790D0F30EA0000100001240004000020000
248000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aR,10bR)-8,9-dimethoxy-6-(2-quinolyl)-1,2,3,4,4a,10b-hex
ahydrophenanthridine"
},
{
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 "(4aR,10bR)-8,9-dimethoxy-6-(2-quinolinyl)-1,2,3,4,4a,10b-h
exahydrophenanthridine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aR,10bR)-8,9-dimethoxy-6-qui
nolin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aR,10bR)-8,9-dimethoxy-6-quinolin-2-yl-1,2,3,4,4a,10b-he
xahydrophenanthridine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aR,10bR)-8,9-dimethoxy-6-quinolin-2-yl-1,2,3,4,4a,10b-he
xahydrophenanthridine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aR,10bR)-8,9-dimethoxy-6-(2-quinolyl)-1,2,3,4,4a,10b-hex
ahydrophenanthridine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C24H24N2O2/c1-27-22-13-17-16-8-4-6-10-20(16)26-24
(18(17)14-23(22)28-2)21-12-11-15-7-3-5-9-19(15)25-21/h3,5,7,9,11-14,16,20H,4,6
,8,10H2,1-2H3/t16-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DLUQYDUWZVLJDK-OXQOHEQNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 51, 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 "372.183778013"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H24N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "372.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C2C(=C1)C3CCCCC3N=C2C4=NC5=CC=CC=C5C=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C2C(=C1)[C@H]3CCCC[C@H]3N=C2C4=NC5=CC=CC=C5C=C4)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 { 437, 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 "372.183778013"
}
},
count {
heavy-atom 28,
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
}
}
}