PC-Compounds ::= {
{
id {
id cid 60193988
},
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 {
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,
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,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
15,
15,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37
},
aid2 {
32,
22,
66,
21,
31,
37,
9,
13,
19,
15,
16,
21,
14,
20,
49,
9,
10,
11,
12,
38,
39,
15,
40,
41,
16,
42,
43,
14,
17,
14,
22,
44,
45,
46,
47,
48,
20,
25,
21,
23,
24,
50,
29,
51,
52,
28,
53,
54,
26,
55,
56,
27,
57,
58,
30,
59,
27,
60,
61,
62,
63,
31,
64,
32,
33,
31,
65,
34,
35,
67,
36,
68,
36,
69,
70,
71,
72,
73
},
order {
single,
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,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 5,
top 14,
bottom 22,
below 44,
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 {
{ 89946, 10, -4 },
{ 81286, 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 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 81286, 10, -4 },
{ 89946, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 82331, 10, -4 },
{ 90422, 10, -4 },
{ 5043, 10, -3 },
{ 92113, 10, -4 },
{ 97113, 10, -4 },
{ 38353, 10, -4 },
{ 98606, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 98606, 10, -4 },
{ 107267, 10, -4 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 115927, 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 },
{ 52577, 10, -4 },
{ 8161, 10, -3 },
{ 93932, 10, -4 },
{ 85961, 10, -4 },
{ 70505, 10, -4 },
{ 6652, 10, -3 },
{ 76131, 10, -4 },
{ 81683, 10, -4 },
{ 95437, 10, -4 },
{ 87322, 10, -4 },
{ 54128, 10, -4 },
{ 90197, 10, -4 },
{ 97777, 10, -4 },
{ 102129, 10, -4 },
{ 101261, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 81286, 10, -4 },
{ 107267, 10, -4 },
{ 107267, 10, -4 },
{ 121296, 10, -4 },
{ 121296, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ 2912, 10, -4 },
{ 37912, 10, -4 },
{ -32088, 10, -4 },
{ 1576, 10, -4 },
{ 17912, 10, -4 },
{ -17088, 10, -4 },
{ 2096, 10, -3 },
{ 2912, 10, -4 },
{ 7912, 10, -4 },
{ -2088, 10, -4 },
{ -2088, 10, -4 },
{ 7912, 10, -4 },
{ 22912, 10, -4 },
{ 17912, 10, -4 },
{ -12088, 10, -4 },
{ -12088, 10, -4 },
{ 4865, 10, -4 },
{ -32088, 10, -4 },
{ 22912, 10, -4 },
{ 12912, 10, -4 },
{ -27088, 10, -4 },
{ 32912, 10, -4 },
{ -42033, 10, -4 },
{ -2802, 10, -3 },
{ -4655, 10, -4 },
{ -44112, 10, -4 },
{ -35452, 10, -4 },
{ 11998, 10, -4 },
{ 17912, 10, -4 },
{ -5808, 10, -4 },
{ 2575, 10, -4 },
{ 7912, 10, -4 },
{ 22912, 10, -4 },
{ 2912, 10, -4 },
{ 17912, 10, -4 },
{ 7912, 10, -4 },
{ -754, 10, -3 },
{ 2086, 10, -4 },
{ 8989, 10, -4 },
{ 3738, 10, -4 },
{ -3164, 10, -4 },
{ -3164, 10, -4 },
{ 3738, 10, -4 },
{ 26012, 10, -4 },
{ -11011, 10, -4 },
{ -17914, 10, -4 },
{ -17914, 10, -4 },
{ -11011, 10, -4 },
{ 26853, 10, -4 },
{ -25896, 10, -4 },
{ 27662, 10, -4 },
{ 27662, 10, -4 },
{ 38738, 10, -4 },
{ 31836, 10, -4 },
{ -42033, 10, -4 },
{ -48199, 10, -4 },
{ -24376, 10, -4 },
{ -22651, 10, -4 },
{ -9632, 10, -4 },
{ -50009, 10, -4 },
{ -46634, 10, -4 },
{ -39096, 10, -4 },
{ -30844, 10, -4 },
{ 17058, 10, -4 },
{ -11479, 10, -4 },
{ 44112, 10, -4 },
{ 29112, 10, -4 },
{ -3288, 10, -4 },
{ 21012, 10, -4 },
{ 4812, 10, -4 },
{ -4991, 10, -4 },
{ -13192, 10, -4 },
{ -10088, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
12,
12,
13,
17,
17,
20,
25,
28,
29,
29,
30,
32,
33,
34,
35
},
aid2 {
14,
20,
14,
17,
22,
20,
25,
28,
30,
31,
32,
33,
31,
34,
35,
36,
36
}
}
}
}
}
},
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 { 799, 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 '00000371F07B31000000000000000000000000000001E20000003C78
8100000000005801F400001F00100800000F2CE19E0E32C6F3C99600A803257254008288202122
200899213E6C980E76F2C4B19B94702866D619D8E80798D8F30FA0000002000200004000000400
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 "cyclopentyl-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymet
hyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1
'-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 "cyclopentyl-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymet
hyl)-7-methoxy-1'-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 "cyclopentyl-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hyd
roxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'
-piperidine]-1'-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 "cyclopentyl-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymet
hyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1
'-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 "cyclopentyl-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymet
hyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1
'-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 "cyclopentyl-[(1S)-2-(2-fluorobenzyl)-7-methoxy-1-methylol-
spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1'-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/C30H36FN3O3/c1-37-22-10-11-23-25(16-22)32-28-26(1
8-35)34(17-21-8-4-5-9-24(21)31)19-30(27(23)28)12-14-33(15-13-30)29(36)20-6-2-3
-7-20/h4-5,8-11,16,20,26,32,35H,2-3,6-7,12-15,17-19H2,1H3/t26-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LNACXFPSVCKMOZ-AREMUKBSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "505.27407018"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H36FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "505.6"
},
{
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)C5CCCC5)CC6=C
C=CC=C6F)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)C5CCCC5)C
C6=CC=CC=C6F)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 "505.27407018"
}
},
count {
heavy-atom 37,
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
}
}
}