PC-Compounds ::= {
{
id {
id cid 60193594
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
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,
23,
23,
23,
24,
24,
24,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
22,
63,
20,
25,
31,
34,
12,
17,
25,
14,
15,
20,
16,
21,
48,
25,
32,
62,
10,
11,
12,
13,
14,
36,
37,
15,
38,
39,
40,
41,
16,
18,
42,
43,
44,
45,
17,
22,
46,
21,
28,
20,
23,
24,
47,
29,
49,
50,
26,
51,
52,
27,
53,
54,
27,
55,
56,
57,
58,
30,
59,
31,
60,
31,
61,
33,
64,
65,
35,
66,
67,
68,
69,
70,
71,
72,
73
},
order {
single,
single,
double,
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,
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 5,
top 16,
bottom 22,
below 46,
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,
72,
73
},
conformers {
{
x {
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 2411, 10, -3 },
{ 81286, 10, -4 },
{ 72626, 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 },
{ 72626, 10, -4 },
{ 82331, 10, -4 },
{ 90422, 10, -4 },
{ 89946, 10, -4 },
{ 92113, 10, -4 },
{ 97113, 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 },
{ 8161, 10, -3 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 76131, 10, -4 },
{ 81683, 10, -4 },
{ 95437, 10, -4 },
{ 87322, 10, -4 },
{ 90197, 10, -4 },
{ 97777, 10, -4 },
{ 102129, 10, -4 },
{ 101261, 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 {
{ 37912, 10, -4 },
{ -32088, 10, -4 },
{ 32912, 10, -4 },
{ 1576, 10, -4 },
{ 17912, 10, -4 },
{ -17088, 10, -4 },
{ 2096, 10, -3 },
{ 17912, 10, -4 },
{ 2912, 10, -4 },
{ -2088, 10, -4 },
{ -2088, 10, -4 },
{ 7912, 10, -4 },
{ 7912, 10, -4 },
{ -12088, 10, -4 },
{ -12088, 10, -4 },
{ 17912, 10, -4 },
{ 22912, 10, -4 },
{ 4865, 10, -4 },
{ -32088, 10, -4 },
{ -27088, 10, -4 },
{ 12912, 10, -4 },
{ 32912, 10, -4 },
{ -42033, 10, -4 },
{ -2802, 10, -3 },
{ 22912, 10, -4 },
{ -44112, 10, -4 },
{ -35452, 10, -4 },
{ -4655, 10, -4 },
{ 11998, 10, -4 },
{ -5808, 10, -4 },
{ 2575, 10, -4 },
{ 22912, 10, -4 },
{ 17912, 10, -4 },
{ -754, 10, -3 },
{ 22912, 10, -4 },
{ 3738, 10, -4 },
{ -3164, 10, -4 },
{ -3164, 10, -4 },
{ 3738, 10, -4 },
{ 2086, 10, -4 },
{ 8989, 10, -4 },
{ -11011, 10, -4 },
{ -17914, 10, -4 },
{ -17914, 10, -4 },
{ -11011, 10, -4 },
{ 26012, 10, -4 },
{ -25896, 10, -4 },
{ 26853, 10, -4 },
{ 31836, 10, -4 },
{ 38738, 10, -4 },
{ -42033, 10, -4 },
{ -48199, 10, -4 },
{ -24376, 10, -4 },
{ -22651, 10, -4 },
{ -50009, 10, -4 },
{ -46634, 10, -4 },
{ -39096, 10, -4 },
{ -30844, 10, -4 },
{ -9632, 10, -4 },
{ 17058, 10, -4 },
{ -11479, 10, -4 },
{ 11712, 10, -4 },
{ 44112, 10, -4 },
{ 27662, 10, -4 },
{ 27662, 10, -4 },
{ 13163, 10, -4 },
{ 13163, 10, -4 },
{ -4991, 10, -4 },
{ -13192, 10, -4 },
{ -10088, 10, -4 },
{ 17543, 10, -4 },
{ 26012, 10, -4 },
{ 28282, 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,
28,
29,
30
},
aid2 {
16,
21,
16,
18,
22,
21,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 764, 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 '00000371F07BB8000000000000000000000000000001E20000003C58
8000000000005801F000001E00100800000F2CE19E0633C6F3C99600A803257254008288202122
200899A13E6C988E76F2C4B19B9470286ED61BD8E80798D8F30FA0000002000200004000000400
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
'-(cyclopentanecarbonyl)-1-(hydroxymethyl)-7-methoxy-N-propyl-spiro[3,9-dihydr
o-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
'-[cyclopentyl(oxo)methyl]-1-(hydroxymethyl)-7-methoxy-N-propyl-2-spiro[3,9-di
hydro-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'-(cyclopentanecarbonyl)-1-(hydroxymethy
l)-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
'-(cyclopentanecarbonyl)-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
'-cyclopentylcarbonyl-1-(hydroxymethyl)-7-methoxy-N-propyl-spiro[3,9-dihydro-1
H-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
'-(cyclopentanecarbonyl)-7-methoxy-1-methylol-N-propyl-spiro[3,9-dihydro-1H-be
ta-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/C27H38N4O4/c1-3-12-28-26(34)31-17-27(10-13-30(14-
11-27)25(33)18-6-4-5-7-18)23-20-9-8-19(35-2)15-21(20)29-24(23)22(31)16-32/h8-9
,15,18,22,29,32H,3-7,10-14,16-17H2,1-2H3,(H,28,34)/t22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NGPFNRQNVCWSJZ-JOCHJYFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "482.28930571"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H38N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.6"
},
{
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)C3CCCC3)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 "CCCNC(=O)N1CC2(CCN(CC2)C(=O)C3CCCC3)C4=C([C@H]1CO)NC5=C4C=
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 { 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 "482.28930571"
}
},
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
}
}
}