PC-Compounds ::= {
{
id {
id cid 60192446
},
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
},
element {
f,
f,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
24,
24,
25,
26,
26,
27,
27,
29,
29,
30,
30,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
37,
38,
39,
39,
40,
40,
41
},
aid2 {
31,
33,
22,
60,
23,
25,
28,
37,
13,
17,
23,
18,
19,
25,
16,
21,
53,
23,
30,
59,
12,
13,
14,
15,
16,
20,
42,
43,
18,
44,
45,
19,
46,
47,
17,
22,
48,
49,
50,
51,
52,
21,
24,
26,
54,
55,
27,
56,
29,
28,
57,
28,
58,
31,
32,
33,
34,
35,
36,
61,
39,
40,
62,
38,
63,
38,
64,
65,
66,
67,
68,
41,
69,
41,
70,
71
},
order {
single,
single,
single,
single,
double,
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,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 7,
top 16,
bottom 22,
below 48,
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
},
conformers {
{
x {
{ 72626, 10, -4 },
{ 115927, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 63966, 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 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 72626, 10, -4 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 107267, 10, -4 },
{ 81286, 10, -4 },
{ 89946, 10, -4 },
{ 115927, 10, -4 },
{ 107267, 10, -4 },
{ 89946, 10, -4 },
{ 98606, 10, -4 },
{ 2, 10, 0 },
{ 98606, 10, -4 },
{ 124587, 10, -4 },
{ 115927, 10, -4 },
{ 124587, 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 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 98606, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 101897, 10, -4 },
{ 89946, 10, -4 },
{ 103976, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 103976, 10, -4 },
{ 129957, 10, -4 },
{ 115927, 10, -4 },
{ 129957, 10, -4 }
},
y {
{ -456, 10, -2 },
{ 94, 10, -2 },
{ 394, 10, -2 },
{ 344, 10, -2 },
{ -306, 10, -2 },
{ 3064, 10, -4 },
{ 194, 10, -2 },
{ -156, 10, -2 },
{ 22447, 10, -4 },
{ 194, 10, -2 },
{ 44, 10, -2 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 194, 10, -2 },
{ 244, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ 6353, 10, -4 },
{ 144, 10, -2 },
{ 344, 10, -2 },
{ 244, 10, -2 },
{ -3167, 10, -4 },
{ -256, 10, -2 },
{ 13486, 10, -4 },
{ -432, 10, -3 },
{ 4062, 10, -4 },
{ -306, 10, -2 },
{ 244, 10, -2 },
{ -406, 10, -2 },
{ -256, 10, -2 },
{ 194, 10, -2 },
{ 344, 10, -2 },
{ -456, 10, -2 },
{ -306, 10, -2 },
{ -6052, 10, -4 },
{ -406, 10, -2 },
{ 244, 10, -2 },
{ 394, 10, -2 },
{ 344, 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 },
{ 2834, 10, -3 },
{ 33323, 10, -4 },
{ 40226, 10, -4 },
{ -8144, 10, -4 },
{ 18546, 10, -4 },
{ -9991, 10, -4 },
{ 132, 10, -2 },
{ 456, 10, -2 },
{ -194, 10, -2 },
{ 375, 10, -2 },
{ -518, 10, -2 },
{ -275, 10, -2 },
{ -3504, 10, -4 },
{ -11704, 10, -4 },
{ -86, 10, -2 },
{ -437, 10, -2 },
{ 213, 10, -2 },
{ 456, 10, -2 },
{ 375, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
12,
12,
17,
20,
20,
21,
24,
26,
27,
29,
29,
30,
30,
31,
32,
33,
34,
35,
36,
39,
40
},
aid2 {
16,
21,
16,
20,
22,
21,
24,
26,
27,
28,
28,
31,
32,
33,
34,
35,
36,
39,
40,
38,
38,
41,
41
}
}
}
}
}
},
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 { 949, 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 6
},
{
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 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 '00000371E07BB9800000000000000000000000000001600000003C78
C102000000005801F400001F00100800000E2CE19E0E33C6F3C99600A803257254008288202522
200899213E6CD88E76F2C4B59B9471286ED61BD8E9A798D8F38FA0000002000200004000000400
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
'-(2-fluorobenzoyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-d
ihydro-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)-N-(2-fluorophenyl)-1
'-[(2-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro
-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'-(2-fluorobenzoyl)-N-(2-fluoroph
enyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indo
le-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
'-(2-fluorobenzoyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-di
hydro-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)-N-(2-fluorophenyl)-1
'-(2-fluorophenyl)carbonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-py
rido[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
'-(2-fluorobenzoyl)-N-(2-fluorophenyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-
1H-beta-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/C31H30F2N4O4/c1-41-19-10-11-21-25(16-19)34-28-26(
17-38)37(30(40)35-24-9-5-4-8-23(24)33)18-31(27(21)28)12-14-36(15-13-31)29(39)2
0-6-2-3-7-22(20)32/h2-11,16,26,34,38H,12-15,17-18H2,1H3,(H,35,40)/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 "CDIRBNNKOWIIQE-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 { 38, 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 "560.22351178"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H30F2N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "560.6"
},
{
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=CC=C5F)
C(=O)NC6=CC=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)C5=CC=CC=
C5F)C(=O)NC6=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 { 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 "560.22351178"
}
},
count {
heavy-atom 41,
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
}
}
}