PC-Compounds ::= {
{
id {
id cid 71760205
},
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
},
element {
o,
o,
o,
n,
n,
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,
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,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35
},
aid2 {
19,
57,
21,
27,
35,
11,
13,
21,
15,
16,
20,
14,
18,
47,
24,
30,
31,
9,
10,
11,
12,
15,
36,
37,
16,
38,
39,
40,
41,
14,
17,
14,
19,
42,
43,
44,
45,
46,
18,
22,
23,
48,
49,
25,
50,
51,
24,
26,
52,
27,
53,
54,
55,
28,
29,
27,
56,
32,
58,
33,
59,
60,
61,
62,
63,
64,
65,
34,
66,
34,
67,
68,
69,
70,
71
},
order {
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 4,
top 14,
bottom 19,
below 42,
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71
},
conformers {
{
x {
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 2411, 10, -3 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 107267, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 98606, 10, -4 },
{ 81286, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 89946, 10, -4 },
{ 81286, 10, -4 },
{ 115927, 10, -4 },
{ 107267, 10, -4 },
{ 98606, 10, -4 },
{ 89946, 10, -4 },
{ 98606, 10, -4 },
{ 2, 10, 0 },
{ 61845, 10, -4 },
{ 5786, 10, -3 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 5786, 10, -3 },
{ 61845, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 94621, 10, -4 },
{ 102592, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 75917, 10, -4 },
{ 112827, 10, -4 },
{ 121296, 10, -4 },
{ 119027, 10, -4 },
{ 113467, 10, -4 },
{ 107267, 10, -4 },
{ 101067, 10, -4 },
{ 103976, 10, -4 },
{ 89946, 10, -4 },
{ 103976, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ 394, 10, -2 },
{ 344, 10, -2 },
{ 3064, 10, -4 },
{ 194, 10, -2 },
{ -156, 10, -2 },
{ 22447, 10, -4 },
{ 244, 10, -2 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ 244, 10, -2 },
{ 194, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ 6353, 10, -4 },
{ 144, 10, -2 },
{ 344, 10, -2 },
{ -256, 10, -2 },
{ 244, 10, -2 },
{ -3167, 10, -4 },
{ 13486, 10, -4 },
{ 194, 10, -2 },
{ -306, 10, -2 },
{ -432, 10, -3 },
{ 4062, 10, -4 },
{ -256, 10, -2 },
{ -406, 10, -2 },
{ 194, 10, -2 },
{ 344, 10, -2 },
{ -306, 10, -2 },
{ -456, 10, -2 },
{ -406, 10, -2 },
{ -6052, 10, -4 },
{ 5226, 10, -4 },
{ -1677, 10, -4 },
{ -1677, 10, -4 },
{ 5226, 10, -4 },
{ 3574, 10, -4 },
{ 10477, 10, -4 },
{ 275, 10, -2 },
{ -9523, 10, -4 },
{ -16426, 10, -4 },
{ -16426, 10, -4 },
{ -9523, 10, -4 },
{ 2834, 10, -3 },
{ 33323, 10, -4 },
{ 40226, 10, -4 },
{ -24523, 10, -4 },
{ -31426, 10, -4 },
{ -8144, 10, -4 },
{ 18546, 10, -4 },
{ 1465, 10, -3 },
{ 1465, 10, -3 },
{ -9991, 10, -4 },
{ 456, 10, -2 },
{ -194, 10, -2 },
{ -437, 10, -2 },
{ 14031, 10, -4 },
{ 163, 10, -2 },
{ 24769, 10, -4 },
{ 344, 10, -2 },
{ 406, 10, -2 },
{ 344, 10, -2 },
{ -275, 10, -2 },
{ -518, 10, -2 },
{ -437, 10, -2 },
{ -3504, 10, -4 },
{ -11704, 10, -4 },
{ -86, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
12,
12,
13,
17,
17,
18,
22,
23,
25,
25,
26,
28,
29,
32,
33
},
aid2 {
14,
18,
14,
17,
19,
18,
22,
23,
26,
27,
28,
29,
27,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 719, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 6
},
{
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 "2021.05.07"
},
value binary '00000371F07BB0000000000000000000000000000001600000003C78
8100000000005801F400001E00100800000E2CE19E0632C6F3C99600A803257254008288202122
20089920BE6C980E76E2C4B1BB94702866D619D8E80790D0F30FA0000002000200004000000400
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(1S)-1
'-benzyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-
4,4'-piperidine]-2-yl]-2-(dimethylamino)ethanone"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1
'-(phenylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]yl]ethanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(1S)-1'-benzyl-1-(hydroxymethyl)-7-methoxys
piro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-(
dimethylamino)ethanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(1S)-1
'-benzyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4
,4'-piperidine]-2-yl]-2-(dimethylamino)ethanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-(dimethylamino)-1-[(1S)-1-(hydroxymethyl)-7-methoxy-1
'-(phenylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]-2-yl]ethanone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1-[(1S)-1
'-benzyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4
'-piperidine]-2-yl]-2-(dimethylamino)ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H36N4O3/c1-30(2)17-25(34)32-19-28(11-13-31(14-
12-28)16-20-7-5-4-6-8-20)26-22-10-9-21(35-3)15-23(22)29-27(26)24(32)18-33/h4-1
0,15,24,29,33H,11-14,16-19H2,1-3H3/t24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PQFTYFPHFNPMOE-XMMPIXPASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "476.27874102"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H36N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "476.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CC(=O)N1CC2(CCN(CC2)CC3=CC=CC=C3)C4=C(C1CO)NC5=C4C=CC
(=C5)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CC(=O)N1CC2(CCN(CC2)CC3=CC=CC=C3)C4=C([C@H]1CO)NC5=C4
C=CC(=C5)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 72, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "476.27874102"
}
},
count {
heavy-atom 35,
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
}
}
}