PC-Compounds ::= {
{
id {
id cid 60187444
},
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
},
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,
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,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
32,
32,
32
},
aid2 {
31,
19,
53,
20,
26,
32,
9,
14,
20,
15,
16,
21,
13,
18,
44,
9,
10,
11,
12,
33,
34,
13,
17,
15,
35,
36,
16,
37,
38,
14,
19,
39,
40,
41,
42,
43,
18,
22,
23,
45,
46,
25,
47,
48,
49,
24,
50,
26,
51,
26,
52,
27,
28,
29,
54,
30,
55,
31,
56,
31,
57,
58,
59,
60
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 5,
top 19,
bottom 13,
below 39,
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
},
conformers {
{
x {
{ 124587, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 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 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 98606, 10, -4 },
{ 3406, 10, -3 },
{ 107267, 10, -4 },
{ 98606, 10, -4 },
{ 115927, 10, -4 },
{ 107267, 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 },
{ 66426, 10, -4 },
{ 72626, 10, -4 },
{ 78826, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 107267, 10, -4 },
{ 93237, 10, -4 },
{ 121296, 10, -4 },
{ 107267, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ -56, 10, -2 },
{ 294, 10, -2 },
{ 244, 10, -2 },
{ -6936, 10, -4 },
{ 94, 10, -2 },
{ -256, 10, -2 },
{ 12447, 10, -4 },
{ -56, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ 94, 10, -2 },
{ 144, 10, -2 },
{ -206, 10, -2 },
{ -206, 10, -2 },
{ -3647, 10, -4 },
{ 44, 10, -2 },
{ 244, 10, -2 },
{ 144, 10, -2 },
{ -356, 10, -2 },
{ -13167, 10, -4 },
{ 3485, 10, -4 },
{ -1432, 10, -3 },
{ 94, 10, -2 },
{ -5938, 10, -4 },
{ 144, 10, -2 },
{ -6, 10, -2 },
{ 94, 10, -2 },
{ -56, 10, -2 },
{ -6, 10, -2 },
{ -16052, 10, -4 },
{ -6426, 10, -4 },
{ 477, 10, -4 },
{ -11677, 10, -4 },
{ -4774, 10, -4 },
{ -4774, 10, -4 },
{ -11677, 10, -4 },
{ 175, 10, -2 },
{ -26426, 10, -4 },
{ -19523, 10, -4 },
{ -19523, 10, -4 },
{ -26426, 10, -4 },
{ 1834, 10, -3 },
{ 23323, 10, -4 },
{ 30226, 10, -4 },
{ -356, 10, -2 },
{ -418, 10, -2 },
{ -356, 10, -2 },
{ -18144, 10, -4 },
{ 8546, 10, -4 },
{ -19991, 10, -4 },
{ 356, 10, -2 },
{ 206, 10, -2 },
{ -37, 10, -2 },
{ 125, 10, -2 },
{ -118, 10, -2 },
{ -13504, 10, -4 },
{ -21704, 10, -4 },
{ -186, 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,
14,
17,
17,
18,
22,
23,
24,
25,
25,
27,
28,
29,
30
},
aid2 {
13,
18,
13,
17,
19,
18,
22,
23,
24,
26,
26,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 677, 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 '00000371E07B31000000000000000000000000000001600000003C78
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 "(4-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-1
'-methyl-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 "(4-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-1
'-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 "(4-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-
1'-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperi
dine]-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 "(4-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-1
'-methylspiro[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 "(4-fluorophenyl)-[(1R)-1-(hydroxymethyl)-7-methoxy-1
'-methyl-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 "(4-fluorophenyl)-[(1R)-7-methoxy-1
'-methyl-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/C25H28FN3O3/c1-28-11-9-25(10-12-28)15-29(24(31)16
-3-5-17(26)6-4-16)21(14-30)23-22(25)19-8-7-18(32-2)13-20(19)27-23/h3-8,13,21,2
7,30H,9-12,14-15H2,1-2H3/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PREBDFYCWRDAAI-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "437.21146993"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H28FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCC2(CC1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=CC=C(
C=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 "CN1CCC2(CC1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5=C
C=C(C=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 { 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 "437.21146993"
}
},
count {
heavy-atom 32,
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
}
}
}