PC-Compounds ::= {
{
id {
id cid 3068143
},
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,
76,
77,
78,
79
},
element {
cl,
cl,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
30,
30,
31,
31,
32,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
78,
79,
28,
34,
29,
35,
32,
36,
33,
37,
11,
13,
15,
18,
25,
57,
10,
12,
14,
38,
13,
16,
39,
12,
17,
40,
41,
42,
43,
44,
18,
45,
46,
19,
47,
48,
22,
49,
50,
20,
23,
21,
51,
20,
52,
53,
24,
26,
30,
54,
55,
56,
28,
58,
29,
59,
27,
60,
61,
27,
31,
62,
63,
29,
32,
64,
33,
65,
33,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
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,
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 9,
above 10,
top 14,
bottom 12,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 16,
bottom 13,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 12,
bottom 17,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 8,
top 21,
bottom 14,
below 51,
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,
76,
77,
78,
79
},
conformers {
{
x {
{ 57397, 10, -4 },
{ 57397, 10, -4 },
{ 93057, 10, -4 },
{ 110796, 10, -4 },
{ 14092, 10, -4 },
{ 13938, 10, -4 },
{ 75616, 10, -4 },
{ 58034, 10, -4 },
{ 57616, 10, -4 },
{ 57616, 10, -4 },
{ 75616, 10, -4 },
{ 66676, 10, -4 },
{ 66676, 10, -4 },
{ 48975, 10, -4 },
{ 84276, 10, -4 },
{ 48975, 10, -4 },
{ 84276, 10, -4 },
{ 49014, 10, -4 },
{ 92936, 10, -4 },
{ 92936, 10, -4 },
{ 40033, 10, -4 },
{ 49014, 10, -4 },
{ 84116, 10, -4 },
{ 102036, 10, -4 },
{ 57954, 10, -4 },
{ 39956, 10, -4 },
{ 48854, 10, -4 },
{ 93096, 10, -4 },
{ 102117, 10, -4 },
{ 31412, 10, -4 },
{ 31257, 10, -4 },
{ 22713, 10, -4 },
{ 22636, 10, -4 },
{ 101698, 10, -4 },
{ 119437, 10, -4 },
{ 5393, 10, -4 },
{ 1386, 10, -3 },
{ 57652, 10, -4 },
{ 5224, 10, -3 },
{ 75681, 10, -4 },
{ 70722, 10, -4 },
{ 6274, 10, -3 },
{ 6274, 10, -3 },
{ 70722, 10, -4 },
{ 42873, 10, -4 },
{ 46832, 10, -4 },
{ 80291, 10, -4 },
{ 88262, 10, -4 },
{ 46832, 10, -4 },
{ 42873, 10, -4 },
{ 54377, 10, -4 },
{ 95057, 10, -4 },
{ 99042, 10, -4 },
{ 42814, 10, -4 },
{ 49037, 10, -4 },
{ 55213, 10, -4 },
{ 63416, 10, -4 },
{ 78711, 10, -4 },
{ 10737, 10, -3 },
{ 6407, 10, -3 },
{ 59999, 10, -4 },
{ 52753, 10, -4 },
{ 44772, 10, -4 },
{ 31459, 10, -4 },
{ 3121, 10, -3 },
{ 104819, 10, -4 },
{ 107056, 10, -4 },
{ 98578, 10, -4 },
{ 116316, 10, -4 },
{ 124794, 10, -4 },
{ 122558, 10, -4 },
{ 8452, 10, -4 },
{ 0, 10, 0 },
{ 2335, 10, -4 },
{ 2006, 10, -3 },
{ 13813, 10, -4 },
{ 7661, 10, -4 },
{ 67397, 10, -4 },
{ 67397, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 254, 10, -2 },
{ 112935, 10, -4 },
{ 102693, 10, -4 },
{ 97561, 10, -4 },
{ 11756, 10, -3 },
{ 72242, 10, -4 },
{ 102692, 10, -4 },
{ 8245, 10, -3 },
{ 72034, 10, -4 },
{ 82242, 10, -4 },
{ 87589, 10, -4 },
{ 66895, 10, -4 },
{ 87484, 10, -4 },
{ 67242, 10, -4 },
{ 67, 10, -1 },
{ 87242, 10, -4 },
{ 97483, 10, -4 },
{ 72242, 10, -4 },
{ 82242, 10, -4 },
{ 102761, 10, -4 },
{ 57, 10, -1 },
{ 97657, 10, -4 },
{ 8731, 10, -3 },
{ 113108, 10, -4 },
{ 112761, 10, -4 },
{ 118176, 10, -4 },
{ 102935, 10, -4 },
{ 97726, 10, -4 },
{ 97694, 10, -4 },
{ 117694, 10, -4 },
{ 102627, 10, -4 },
{ 112627, 10, -4 },
{ 117968, 10, -4 },
{ 9766, 10, -3 },
{ 102494, 10, -4 },
{ 12756, 10, -3 },
{ 8865, 10, -3 },
{ 75124, 10, -4 },
{ 90742, 10, -4 },
{ 92286, 10, -4 },
{ 92379, 10, -4 },
{ 62105, 10, -4 },
{ 62198, 10, -4 },
{ 88584, 10, -4 },
{ 81666, 10, -4 },
{ 62492, 10, -4 },
{ 62492, 10, -4 },
{ 72818, 10, -4 },
{ 659, 10, -2 },
{ 94373, 10, -4 },
{ 66416, 10, -4 },
{ 73319, 10, -4 },
{ 56977, 10, -4 },
{ 50801, 10, -4 },
{ 57024, 10, -4 },
{ 99612, 10, -4 },
{ 100695, 10, -4 },
{ 84149, 10, -4 },
{ 112094, 10, -4 },
{ 11896, 10, -3 },
{ 122996, 10, -4 },
{ 122843, 10, -4 },
{ 91494, 10, -4 },
{ 123894, 10, -4 },
{ 11261, 10, -3 },
{ 121089, 10, -4 },
{ 123325, 10, -4 },
{ 92302, 10, -4 },
{ 94539, 10, -4 },
{ 103017, 10, -4 },
{ 107887, 10, -4 },
{ 105552, 10, -4 },
{ 97101, 10, -4 },
{ 127608, 10, -4 },
{ 13376, 10, -3 },
{ 127512, 10, -4 },
{ 0, 10, 0 },
{ 254, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
17,
17,
18,
20,
21,
21,
23,
24,
26,
28,
30,
31,
32
},
aid2 {
14,
16,
40,
20,
23,
14,
24,
26,
30,
28,
29,
31,
29,
32,
33,
33
}
}
}
}
}
},
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 3
},
{
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 '00000371F07B38000600000000000000000000000000000000003C78
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;dihydrochloride"
},
{
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;dihydrochloride"
},
{
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;dihydrochloride"
},
{
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;dihydrochloride"
},
{
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;dihydrochloride"
},
{
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;dihydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H40N2O4.2ClH/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;2*1H/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 "JROGBPMEKVAPEH-GXGBFOEMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "552.2521632"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H42Cl2N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "553.6"
},
{
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)O
C.Cl.Cl"
},
{
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.Cl.Cl"
},
{
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 "552.2521632"
}
},
count {
heavy-atom 37,
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 3,
tautomers -1
}
}
}