PC-Compounds ::= {
{
id {
id cid 10219
},
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
element {
o,
o,
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,
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,
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,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
28,
28,
29,
29,
30,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
26,
32,
27,
33,
30,
34,
31,
35,
9,
11,
13,
16,
22,
52,
8,
10,
12,
36,
11,
14,
37,
10,
15,
38,
39,
40,
41,
42,
16,
43,
44,
17,
45,
46,
20,
47,
48,
18,
21,
19,
49,
18,
50,
51,
23,
24,
28,
53,
54,
55,
26,
56,
25,
57,
58,
27,
59,
25,
29,
60,
61,
27,
30,
62,
31,
63,
31,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 10,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 14,
bottom 11,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 10,
bottom 15,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 19,
bottom 12,
below 49,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
conformers {
{
x {
{ 107664, 10, -4 },
{ 125403, 10, -4 },
{ 28698, 10, -4 },
{ 28544, 10, -4 },
{ 90223, 10, -4 },
{ 72641, 10, -4 },
{ 72223, 10, -4 },
{ 72223, 10, -4 },
{ 90223, 10, -4 },
{ 81283, 10, -4 },
{ 81283, 10, -4 },
{ 63582, 10, -4 },
{ 98883, 10, -4 },
{ 63582, 10, -4 },
{ 98883, 10, -4 },
{ 6362, 10, -3 },
{ 107543, 10, -4 },
{ 107543, 10, -4 },
{ 5464, 10, -3 },
{ 6362, 10, -3 },
{ 98722, 10, -4 },
{ 72561, 10, -4 },
{ 116643, 10, -4 },
{ 54563, 10, -4 },
{ 63461, 10, -4 },
{ 107703, 10, -4 },
{ 116724, 10, -4 },
{ 46018, 10, -4 },
{ 45864, 10, -4 },
{ 3732, 10, -3 },
{ 37243, 10, -4 },
{ 116305, 10, -4 },
{ 134044, 10, -4 },
{ 2, 10, 0 },
{ 28467, 10, -4 },
{ 72259, 10, -4 },
{ 66847, 10, -4 },
{ 90288, 10, -4 },
{ 85329, 10, -4 },
{ 77347, 10, -4 },
{ 77347, 10, -4 },
{ 85329, 10, -4 },
{ 5748, 10, -3 },
{ 61439, 10, -4 },
{ 94898, 10, -4 },
{ 102868, 10, -4 },
{ 61439, 10, -4 },
{ 5748, 10, -3 },
{ 68984, 10, -4 },
{ 109664, 10, -4 },
{ 113649, 10, -4 },
{ 78022, 10, -4 },
{ 5742, 10, -3 },
{ 63644, 10, -4 },
{ 6982, 10, -3 },
{ 93318, 10, -4 },
{ 78677, 10, -4 },
{ 74606, 10, -4 },
{ 121976, 10, -4 },
{ 6736, 10, -3 },
{ 59379, 10, -4 },
{ 46066, 10, -4 },
{ 45817, 10, -4 },
{ 119426, 10, -4 },
{ 121663, 10, -4 },
{ 113185, 10, -4 },
{ 130923, 10, -4 },
{ 139401, 10, -4 },
{ 137165, 10, -4 },
{ 23058, 10, -4 },
{ 14607, 10, -4 },
{ 16942, 10, -4 },
{ 34667, 10, -4 },
{ 2842, 10, -3 },
{ 22268, 10, -4 }
},
y {
{ 20654, 10, -4 },
{ 10413, 10, -4 },
{ 5281, 10, -4 },
{ 2528, 10, -3 },
{ -20038, 10, -4 },
{ 10411, 10, -4 },
{ -983, 10, -3 },
{ -20246, 10, -4 },
{ -10038, 10, -4 },
{ -4692, 10, -4 },
{ -25385, 10, -4 },
{ -4797, 10, -4 },
{ -25038, 10, -4 },
{ -2528, 10, -3 },
{ -5038, 10, -4 },
{ 5203, 10, -4 },
{ -20038, 10, -4 },
{ -10038, 10, -4 },
{ 10481, 10, -4 },
{ -3528, 10, -3 },
{ 5377, 10, -4 },
{ 20827, 10, -4 },
{ -497, 10, -3 },
{ 2048, 10, -3 },
{ 25896, 10, -4 },
{ 10654, 10, -4 },
{ 5446, 10, -4 },
{ 5414, 10, -4 },
{ 25414, 10, -4 },
{ 10347, 10, -4 },
{ 20347, 10, -4 },
{ 25688, 10, -4 },
{ 5379, 10, -4 },
{ 10214, 10, -4 },
{ 3528, 10, -3 },
{ -363, 10, -3 },
{ -17157, 10, -4 },
{ -1539, 10, -4 },
{ 6, 10, -4 },
{ 99, 10, -4 },
{ -30175, 10, -4 },
{ -30083, 10, -4 },
{ -3697, 10, -4 },
{ -10615, 10, -4 },
{ -29788, 10, -4 },
{ -29788, 10, -4 },
{ -19462, 10, -4 },
{ -2638, 10, -3 },
{ 2093, 10, -4 },
{ -25864, 10, -4 },
{ -18962, 10, -4 },
{ 7332, 10, -4 },
{ -35304, 10, -4 },
{ -4148, 10, -3 },
{ -35256, 10, -4 },
{ 8415, 10, -4 },
{ 19814, 10, -4 },
{ 2668, 10, -3 },
{ -8132, 10, -4 },
{ 30716, 10, -4 },
{ 30562, 10, -4 },
{ -786, 10, -4 },
{ 31613, 10, -4 },
{ 2033, 10, -3 },
{ 28808, 10, -4 },
{ 31045, 10, -4 },
{ 22, 10, -4 },
{ 2259, 10, -4 },
{ 10737, 10, -4 },
{ 15607, 10, -4 },
{ 13272, 10, -4 },
{ 4821, 10, -4 },
{ 35328, 10, -4 },
{ 4148, 10, -3 },
{ 35232, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
15,
15,
16,
18,
19,
19,
21,
23,
24,
26,
28,
29,
30
},
aid2 {
12,
14,
38,
18,
21,
12,
23,
24,
28,
26,
27,
29,
27,
30,
31,
31
}
}
}
}
}
},
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 { 679, 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 6
},
{
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 1
},
{
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 7
},
{
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 '00000371F07B38000000000000000000000000000000000000003C78
B1020000000000B14000001E00100000000D2CC19806320683C004008002204200008208002020
000088800E8C880D262284B11B84302A64D0118AA807B0D0F30EA0000100001040004000020000
208000000000000000'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 "(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoq
uinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a
]quinolizine"
},
{
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 "(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoq
uinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a
]quinolizine"
},
{
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 "(2S,3R,11bS)-2-[[(1R)-6
,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy
-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine"
},
{
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 "(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoq
uinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a
]quinolizine"
},
{
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 "(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoq
uinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a
]quinolizine"
},
{
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 "(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoq
uinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a
]quinolizine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35
-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-
16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AUVVAXYIELKVAI-CKBKHPSWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 47, 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 "480.29880776"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H40N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "480.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(
C=C5CCN4)OC)OC)OC)OC"
},
{
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 { 522, 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 "480.29880776"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}