PC-Compounds ::= {
{
id {
id cid 60187560
},
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
},
element {
o,
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,
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,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
19,
19,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
20,
25,
60,
26,
30,
33,
14,
15,
20,
12,
17,
26,
16,
21,
47,
26,
31,
59,
10,
11,
12,
13,
14,
35,
36,
15,
37,
38,
39,
40,
16,
18,
41,
42,
43,
44,
17,
25,
45,
21,
27,
20,
22,
23,
46,
28,
24,
48,
49,
24,
50,
51,
52,
53,
54,
55,
29,
56,
30,
57,
30,
58,
32,
61,
62,
34,
63,
64,
65,
66,
67,
68,
69,
70
},
order {
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 6,
top 16,
bottom 25,
below 45,
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
},
conformers {
{
x {
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 2411, 10, -3 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 98606, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 48667, 10, -4 },
{ 83874, 10, -4 },
{ 90945, 10, -4 },
{ 93534, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 2, 10, 0 },
{ 124587, 10, -4 },
{ 61845, 10, -4 },
{ 5786, 10, -3 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 5786, 10, -3 },
{ 61845, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 82095, 10, -4 },
{ 52577, 10, -4 },
{ 77886, 10, -4 },
{ 85479, 10, -4 },
{ 96934, 10, -4 },
{ 89341, 10, -4 },
{ 95138, 10, -4 },
{ 99522, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 98606, 10, -4 },
{ 63966, 10, -4 },
{ 111252, 10, -4 },
{ 103281, 10, -4 },
{ 111942, 10, -4 },
{ 119912, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 127687, 10, -4 },
{ 129957, 10, -4 },
{ 121487, 10, -4 }
},
y {
{ -3327, 10, -3 },
{ 3673, 10, -3 },
{ 3173, 10, -3 },
{ 394, 10, -4 },
{ -1827, 10, -3 },
{ 1673, 10, -3 },
{ 19777, 10, -4 },
{ 1673, 10, -3 },
{ 173, 10, -3 },
{ -327, 10, -3 },
{ -327, 10, -3 },
{ 673, 10, -3 },
{ 673, 10, -3 },
{ -1327, 10, -3 },
{ -1327, 10, -3 },
{ 1673, 10, -3 },
{ 2173, 10, -3 },
{ 3682, 10, -4 },
{ -3327, 10, -3 },
{ -2827, 10, -3 },
{ 1173, 10, -3 },
{ -4293, 10, -3 },
{ -30682, 10, -4 },
{ -40341, 10, -4 },
{ 3173, 10, -3 },
{ 2173, 10, -3 },
{ -5837, 10, -4 },
{ 10815, 10, -4 },
{ -699, 10, -3 },
{ 1392, 10, -4 },
{ 2173, 10, -3 },
{ 1673, 10, -3 },
{ -8722, 10, -4 },
{ 2173, 10, -3 },
{ 2556, 10, -4 },
{ -4347, 10, -4 },
{ -4347, 10, -4 },
{ 2556, 10, -4 },
{ 904, 10, -4 },
{ 7806, 10, -4 },
{ -12194, 10, -4 },
{ -19096, 10, -4 },
{ -19096, 10, -4 },
{ -12194, 10, -4 },
{ 2483, 10, -3 },
{ -27123, 10, -4 },
{ 2567, 10, -3 },
{ -44534, 10, -4 },
{ -48918, 10, -4 },
{ -29078, 10, -4 },
{ -24693, 10, -4 },
{ -4633, 10, -3 },
{ -38737, 10, -4 },
{ 30653, 10, -4 },
{ 37556, 10, -4 },
{ -10814, 10, -4 },
{ 15876, 10, -4 },
{ -12662, 10, -4 },
{ 1053, 10, -3 },
{ 4293, 10, -3 },
{ 26479, 10, -4 },
{ 26479, 10, -4 },
{ 1198, 10, -3 },
{ 1198, 10, -3 },
{ -6174, 10, -4 },
{ -14374, 10, -4 },
{ -11271, 10, -4 },
{ 1636, 10, -3 },
{ 2483, 10, -3 },
{ 27099, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
13,
13,
17,
18,
18,
21,
27,
28,
29
},
aid2 {
16,
21,
16,
18,
25,
21,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 751, 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 4
},
{
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 3
},
{
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 5
},
{
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 '00000371F07BB8000000000000000000000000006001600000003C58
8000000000005801F000001E00100800000F2CE19E0633C6F3C99600A803257254008288202122
200899A13E6C988E76F2C4B19B9470286ED61BD8E80798D0F30FA0000002000200004000000400
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 "(1S)-1
'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxy-N-propyl-spiro[3,9-dihydro
-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide"
},
{
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 "(1S)-1
'-[cyclobutyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-N-propyl-2-spiro[3,9-dih
ydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide"
},
{
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 "(1S)-1'-(cyclobutanecarbonyl)-1-(hydroxymethyl
)-7-methoxy-N-propylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]-2-carboxamide"
},
{
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 "(1S)-1
'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxy-N-propylspiro[3,9-dihydro-
1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide"
},
{
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 "(1S)-1
'-cyclobutylcarbonyl-1-(hydroxymethyl)-7-methoxy-N-propyl-spiro[3,9-dihydro-1H
-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide"
},
{
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 "(1S)-1
'-(cyclobutanecarbonyl)-7-methoxy-1-methylol-N-propyl-spiro[3,9-dihydro-1H-bet
a-carboline-4,4'-piperidine]-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H36N4O4/c1-3-11-27-25(33)30-16-26(9-12-29(13-1
0-26)24(32)17-5-4-6-17)22-19-8-7-18(34-2)14-20(19)28-23(22)21(30)15-31/h7-8,14
,17,21,28,31H,3-6,9-13,15-16H2,1-2H3,(H,27,33)/t21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LEFVWEVFUDNRML-OAQYLSRUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "468.27365564"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H36N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)N1CC2(CCN(CC2)C(=O)C3CCC3)C4=C(C1CO)NC5=C4C=CC(=C
5)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)N1CC2(CCN(CC2)C(=O)C3CCC3)C4=C([C@H]1CO)NC5=C4C=C
C(=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 { 979, 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 "468.27365564"
}
},
count {
heavy-atom 34,
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
}
}
}