PC-Compounds ::= {
{
id {
id cid 60194006
},
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 {
f,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
20,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
32,
32,
33,
34,
34,
35,
36,
36,
36
},
aid2 {
33,
19,
23,
63,
30,
36,
9,
13,
19,
15,
16,
25,
14,
22,
49,
9,
10,
11,
12,
37,
38,
14,
18,
15,
39,
40,
16,
41,
42,
14,
23,
43,
44,
45,
46,
47,
19,
20,
21,
48,
22,
26,
24,
50,
51,
24,
52,
53,
27,
54,
55,
56,
57,
28,
58,
59,
29,
60,
30,
61,
31,
32,
30,
62,
33,
64,
34,
65,
35,
35,
66,
67,
68,
69,
70
},
order {
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 5,
top 23,
bottom 14,
below 43,
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
},
conformers {
{
x {
{ 89946, 10, -4 },
{ 89946, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 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 },
{ 72626, 10, -4 },
{ 110854, 10, -4 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 81286, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 89946, 10, -4 },
{ 89946, 10, -4 },
{ 98606, 10, -4 },
{ 98606, 10, -4 },
{ 2, 10, 0 },
{ 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 },
{ 52577, 10, -4 },
{ 95206, 10, -4 },
{ 102799, 10, -4 },
{ 114255, 10, -4 },
{ 106661, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 112459, 10, -4 },
{ 116843, 10, -4 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 75917, 10, -4 },
{ 89946, 10, -4 },
{ 103976, 10, -4 },
{ 103976, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ -506, 10, -2 },
{ 394, 10, -2 },
{ 444, 10, -2 },
{ 8064, 10, -4 },
{ 244, 10, -2 },
{ -106, 10, -2 },
{ 27447, 10, -4 },
{ 94, 10, -2 },
{ 144, 10, -2 },
{ 144, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ 294, 10, -2 },
{ 244, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 244, 10, -2 },
{ 11353, 10, -4 },
{ 294, 10, -2 },
{ 14741, 10, -4 },
{ 26988, 10, -4 },
{ 194, 10, -2 },
{ 394, 10, -2 },
{ 17329, 10, -4 },
{ -206, 10, -2 },
{ 1833, 10, -4 },
{ 18486, 10, -4 },
{ -256, 10, -2 },
{ 68, 10, -3 },
{ 9062, 10, -4 },
{ -356, 10, -2 },
{ -206, 10, -2 },
{ -406, 10, -2 },
{ -256, 10, -2 },
{ -356, 10, -2 },
{ -1052, 10, -4 },
{ 8574, 10, -4 },
{ 15477, 10, -4 },
{ 10226, 10, -4 },
{ 3323, 10, -4 },
{ 3323, 10, -4 },
{ 10226, 10, -4 },
{ 325, 10, -2 },
{ -4523, 10, -4 },
{ -11426, 10, -4 },
{ -11426, 10, -4 },
{ -4523, 10, -4 },
{ 30547, 10, -4 },
{ 3334, 10, -3 },
{ 13136, 10, -4 },
{ 8752, 10, -4 },
{ 28593, 10, -4 },
{ 32977, 10, -4 },
{ 38323, 10, -4 },
{ 45226, 10, -4 },
{ 1134, 10, -3 },
{ 18934, 10, -4 },
{ -19523, 10, -4 },
{ -26426, 10, -4 },
{ -3144, 10, -4 },
{ 23546, 10, -4 },
{ -4991, 10, -4 },
{ 506, 10, -2 },
{ -387, 10, -2 },
{ -144, 10, -2 },
{ -225, 10, -2 },
{ -387, 10, -2 },
{ 1496, 10, -4 },
{ -6704, 10, -4 },
{ -36, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
10,
10,
13,
18,
18,
22,
26,
27,
28,
28,
29,
31,
32,
33,
34
},
aid2 {
14,
22,
14,
18,
23,
22,
26,
27,
29,
30,
31,
32,
30,
33,
34,
35,
35
}
}
}
}
}
},
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 { 786, 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 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 '00000371F07B31000000000000000000000000006001600000003C78
8100000000005801F400001F00100800000F2CE19E0E32C6F3C99600A803257254008288202122
200899213E6C980E76F2C4B19B94702866D619D8E80798D0F30FA0000002000200004000000400
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-[(1R)-1
'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-py
rido[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-[(1R)-1
'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-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-[(1R)-1'-[(3-fluorophenyl)methyl]-1
-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4&
apos;-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-[(1R)-1
'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyr
ido[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-[(1R)-1
'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-py
rido[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-[(1R)-1
'-(3-fluorobenzyl)-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/C29H34FN3O3/c1-36-22-8-9-23-24(15-22)31-27-25(17-
34)33(28(35)20-5-3-6-20)18-29(26(23)27)10-12-32(13-11-29)16-19-4-2-7-21(30)14-
19/h2,4,7-9,14-15,20,25,31,34H,3,5-6,10-13,16-18H2,1H3/t25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IMMIOHDVMXXILN-VWLOTQADSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "491.25842012"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H34FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "491.6"
},
{
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)CC5=CC(=CC=C5)F)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)CC5=CC(=CC=C5
)F)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 { 688, 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 "491.25842012"
}
},
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
}
}
}