PC-Compounds ::= {
{
id {
id cid 60194035
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
21,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
36
},
aid2 {
20,
25,
61,
27,
30,
34,
10,
14,
20,
16,
17,
27,
15,
23,
53,
35,
36,
10,
11,
12,
13,
37,
38,
15,
19,
16,
39,
40,
17,
41,
42,
15,
25,
43,
44,
45,
46,
47,
20,
21,
22,
48,
23,
26,
24,
49,
50,
24,
51,
52,
28,
54,
55,
56,
57,
29,
58,
31,
30,
59,
30,
60,
32,
33,
35,
62,
36,
63,
64,
65,
66,
67,
68
},
order {
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 5,
top 15,
bottom 25,
below 43,
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
},
conformers {
{
x {
{ 89946, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 98606, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 98606, 10, -4 },
{ 54503, 10, -4 },
{ 89946, 10, -4 },
{ 101195, 10, -4 },
{ 108266, 10, -4 },
{ 48667, 10, -4 },
{ 110854, 10, -4 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 72626, 10, -4 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 89946, 10, -4 },
{ 81286, 10, -4 },
{ 2, 10, 0 },
{ 98606, 10, -4 },
{ 89946, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 61845, 10, -4 },
{ 5786, 10, -3 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 77995, 10, -4 },
{ 5786, 10, -3 },
{ 61845, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 99416, 10, -4 },
{ 95206, 10, -4 },
{ 102799, 10, -4 },
{ 114255, 10, -4 },
{ 106661, 10, -4 },
{ 52577, 10, -4 },
{ 112459, 10, -4 },
{ 116843, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 75917, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 103976, 10, -4 },
{ 89946, 10, -4 }
},
y {
{ 344, 10, -2 },
{ 394, 10, -2 },
{ -306, 10, -2 },
{ 3064, 10, -4 },
{ 194, 10, -2 },
{ -156, 10, -2 },
{ 22447, 10, -4 },
{ -406, 10, -2 },
{ 44, 10, -2 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 244, 10, -2 },
{ 194, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ 194, 10, -2 },
{ 6353, 10, -4 },
{ 244, 10, -2 },
{ 9741, 10, -4 },
{ 21988, 10, -4 },
{ 144, 10, -2 },
{ 12329, 10, -4 },
{ 344, 10, -2 },
{ -3167, 10, -4 },
{ -256, 10, -2 },
{ 13486, 10, -4 },
{ -432, 10, -3 },
{ 4062, 10, -4 },
{ -306, 10, -2 },
{ -256, 10, -2 },
{ -406, 10, -2 },
{ -6052, 10, -4 },
{ -306, 10, -2 },
{ -456, 10, -2 },
{ 3574, 10, -4 },
{ 10477, 10, -4 },
{ 5226, 10, -4 },
{ -1677, 10, -4 },
{ -1677, 10, -4 },
{ 5226, 10, -4 },
{ 275, 10, -2 },
{ -9523, 10, -4 },
{ -16426, 10, -4 },
{ -16426, 10, -4 },
{ -9523, 10, -4 },
{ 25547, 10, -4 },
{ 8136, 10, -4 },
{ 3752, 10, -4 },
{ 23593, 10, -4 },
{ 27977, 10, -4 },
{ 2834, 10, -3 },
{ 634, 10, -3 },
{ 13934, 10, -4 },
{ 33323, 10, -4 },
{ 40226, 10, -4 },
{ -8144, 10, -4 },
{ 18546, 10, -4 },
{ -9991, 10, -4 },
{ 456, 10, -2 },
{ -194, 10, -2 },
{ -437, 10, -2 },
{ -3504, 10, -4 },
{ -11704, 10, -4 },
{ -86, 10, -2 },
{ -275, 10, -2 },
{ -518, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
11,
11,
14,
19,
19,
23,
26,
28,
29,
31,
31,
32,
33
},
aid2 {
15,
23,
35,
36,
15,
19,
25,
23,
26,
28,
29,
30,
30,
32,
33,
35,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 82, 10, 1 }
},
{
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 4
},
{
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
B100000000005801FC00001E00100800000F2CE19E063EC6F3C99600A803357754008288203522
2008D9213E6CD80E76F2C4B59B94712866D619D8E9879CD0F30FA0000002000200004000000400
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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1
'-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]-2-yl]methanone"
},
{
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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1
'-[oxo(pyridin-4-yl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]yl]methanone"
},
{
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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1&apos
;-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4&apo
s;-piperidine]-2-yl]methanone"
},
{
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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1
'-(pyridine-4-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]-2-yl]methanone"
},
{
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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1
'-pyridin-4-ylcarbonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]-2-yl]methanone"
},
{
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 "cyclobutyl-[(1S)-1
'-isonicotinoyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4
'-piperidine]-2-yl]methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H32N4O4/c1-36-20-5-6-21-22(15-20)30-25-23(16-3
3)32(27(35)18-3-2-4-18)17-28(24(21)25)9-13-31(14-10-28)26(34)19-7-11-29-12-8-1
9/h5-8,11-12,15,18,23,30,33H,2-4,9-10,13-14,16-17H2,1H3/t23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GSOGXVHLRCFFGK-HSZRJFAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "488.24235551"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H32N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "488.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CCN(CC4)C(=O)C5=CC=NC=C5)C
(=O)C6CCC6)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)C(=O)C5=CC=NC=
C5)C(=O)C6CCC6)CO"
},
{
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 { 988, 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 "488.24235551"
}
},
count {
heavy-atom 36,
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
}
}
}