PC-Compounds ::= {
{
id {
id cid 71760110
},
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
},
element {
f,
o,
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,
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,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
28,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
34,
34,
34
},
aid2 {
31,
20,
52,
21,
23,
27,
34,
10,
15,
21,
16,
17,
23,
14,
19,
46,
10,
11,
12,
13,
35,
36,
14,
18,
16,
37,
38,
17,
39,
40,
15,
20,
41,
42,
43,
44,
45,
19,
22,
24,
47,
48,
26,
25,
49,
28,
27,
50,
27,
51,
29,
30,
53,
54,
55,
31,
56,
32,
57,
33,
33,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 6,
top 14,
bottom 20,
below 41,
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
},
conformers {
{
x {
{ 107267, 10, -4 },
{ 63966, 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 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 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 },
{ 98606, 10, -4 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 98606, 10, -4 },
{ 107267, 10, -4 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 115927, 10, -4 },
{ 2, 10, 0 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 61845, 10, -4 },
{ 5786, 10, -3 },
{ 77995, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 5786, 10, -3 },
{ 61845, 10, -4 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 78186, 10, -4 },
{ 86655, 10, -4 },
{ 84386, 10, -4 },
{ 93237, 10, -4 },
{ 107267, 10, -4 },
{ 121296, 10, -4 },
{ 121296, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ -131, 10, -2 },
{ 319, 10, -2 },
{ 269, 10, -2 },
{ -381, 10, -2 },
{ -4436, 10, -4 },
{ 119, 10, -2 },
{ -231, 10, -2 },
{ 14947, 10, -4 },
{ -31, 10, -2 },
{ 19, 10, -2 },
{ 19, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ 119, 10, -2 },
{ 169, 10, -2 },
{ -181, 10, -2 },
{ -181, 10, -2 },
{ -1147, 10, -4 },
{ 69, 10, -2 },
{ 269, 10, -2 },
{ 169, 10, -2 },
{ -10667, 10, -4 },
{ -331, 10, -2 },
{ 5985, 10, -4 },
{ -1182, 10, -3 },
{ 119, 10, -2 },
{ -3438, 10, -4 },
{ -381, 10, -2 },
{ 19, 10, -2 },
{ 169, 10, -2 },
{ -31, 10, -2 },
{ 119, 10, -2 },
{ 19, 10, -2 },
{ -13552, 10, -4 },
{ -3926, 10, -4 },
{ 2977, 10, -4 },
{ -9177, 10, -4 },
{ -2274, 10, -4 },
{ -2274, 10, -4 },
{ -9177, 10, -4 },
{ 2, 10, 0 },
{ -23926, 10, -4 },
{ -17023, 10, -4 },
{ -17023, 10, -4 },
{ -23926, 10, -4 },
{ 2084, 10, -3 },
{ 25823, 10, -4 },
{ 32726, 10, -4 },
{ -15644, 10, -4 },
{ 11046, 10, -4 },
{ -17491, 10, -4 },
{ 381, 10, -2 },
{ -43469, 10, -4 },
{ -412, 10, -2 },
{ -32731, 10, -4 },
{ -12, 10, -2 },
{ 231, 10, -2 },
{ 15, 10, -1 },
{ -12, 10, -2 },
{ -11004, 10, -4 },
{ -19204, 10, -4 },
{ -161, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
11,
11,
15,
18,
18,
19,
22,
24,
25,
26,
26,
29,
30,
31,
32
},
aid2 {
14,
19,
14,
18,
20,
19,
22,
24,
25,
27,
27,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 773, 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 3
},
{
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 '00000371E07B39000000000000000000000000000001600000003C78
8100000000005801F400001F00100800000E2CE19E0E32C6F3C99600A803257254008288202522
200899213E6CD80E76F2C4B59B94712866D619D8E98798D8F38FA0000002000200004000000400
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 "1-[(1S)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxy-sp
iro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone"
},
{
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 "1-[(1S)-2-[(3-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7
-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]yl]ethanone"
},
{
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 "1-[(1S)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-met
hoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1&ap
os;-yl]ethanone"
},
{
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 "1-[(1S)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-7-methoxyspi
ro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone"
},
{
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 "1-[(1S)-2-(3-fluorophenyl)carbonyl-1-(hydroxymethyl)-7-met
hoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone"
},
{
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 "1-[(1S)-2-(3-fluorobenzoyl)-7-methoxy-1-methylol-spiro[3,9
-dihydro-1H-beta-carboline-4,4'-piperidine]-1'-yl]ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H28FN3O4/c1-16(32)29-10-8-26(9-11-29)15-30(25(
33)17-4-3-5-18(27)12-17)22(14-31)24-23(26)20-7-6-19(34-2)13-21(20)28-24/h3-7,1
2-13,22,28,31H,8-11,14-15H2,1-2H3/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 "KLFUNXSHLVMPEY-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 { 23, 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 "465.20638455"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H28FN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "465.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=
CC(=CC=C5)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=
O)C5=CC(=CC=C5)F"
},
{
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 { 859, 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 "465.20638455"
}
},
count {
heavy-atom 34,
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
}
}
}