PC-Compounds ::= {
{
id {
id cid 60193892
},
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,
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,
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,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
17,
17,
18,
18,
19,
19,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
30,
30,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
37,
37,
38
},
aid2 {
36,
20,
25,
63,
29,
31,
33,
11,
15,
20,
16,
24,
27,
18,
19,
29,
29,
32,
64,
11,
12,
13,
14,
39,
40,
16,
23,
18,
41,
42,
19,
43,
44,
16,
25,
45,
20,
21,
22,
46,
47,
48,
49,
50,
22,
51,
52,
53,
54,
24,
26,
28,
55,
56,
30,
57,
58,
59,
60,
31,
61,
31,
62,
34,
35,
65,
66,
67,
36,
68,
37,
69,
38,
38,
70,
71
},
order {
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 6,
top 25,
bottom 16,
below 45,
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,
71
},
conformers {
{
x {
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 98606, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 89946, 10, -4 },
{ 103607, 10, -4 },
{ 108607, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 51397, 10, -4 },
{ 38353, 10, -4 },
{ 72626, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 2, 10, 0 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 81286, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 61845, 10, -4 },
{ 5786, 10, -3 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 77995, 10, -4 },
{ 100211, 10, -4 },
{ 5786, 10, -3 },
{ 61845, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 98857, 10, -4 },
{ 108356, 10, -4 },
{ 114433, 10, -4 },
{ 109683, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 5729, 10, -3 },
{ 49471, 10, -4 },
{ 45504, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 86655, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 67256, 10, -4 },
{ 95316, 10, -4 },
{ 95316, 10, -4 },
{ 81286, 10, -4 }
},
y {
{ -531, 10, -2 },
{ 419, 10, -2 },
{ 469, 10, -2 },
{ -231, 10, -2 },
{ 10564, 10, -4 },
{ 269, 10, -2 },
{ 29947, 10, -4 },
{ -81, 10, -2 },
{ -231, 10, -2 },
{ 119, 10, -2 },
{ 169, 10, -2 },
{ 169, 10, -2 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ 319, 10, -2 },
{ 269, 10, -2 },
{ 269, 10, -2 },
{ -31, 10, -2 },
{ -31, 10, -2 },
{ 319, 10, -2 },
{ 1824, 10, -3 },
{ 269, 10, -2 },
{ 13853, 10, -4 },
{ 219, 10, -2 },
{ 419, 10, -2 },
{ 4333, 10, -4 },
{ 39452, 10, -4 },
{ 20986, 10, -4 },
{ -181, 10, -2 },
{ 318, 10, -3 },
{ 11562, 10, -4 },
{ -331, 10, -2 },
{ 1448, 10, -4 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ -481, 10, -2 },
{ -481, 10, -2 },
{ -531, 10, -2 },
{ 11074, 10, -4 },
{ 17977, 10, -4 },
{ 12726, 10, -4 },
{ 5823, 10, -4 },
{ 5823, 10, -4 },
{ 12726, 10, -4 },
{ 35, 10, -1 },
{ 32889, 10, -4 },
{ -2023, 10, -4 },
{ -8926, 10, -4 },
{ -8926, 10, -4 },
{ -2023, 10, -4 },
{ 14255, 10, -4 },
{ 14255, 10, -4 },
{ 2478, 10, -3 },
{ 33006, 10, -4 },
{ 40823, 10, -4 },
{ 47726, 10, -4 },
{ -644, 10, -4 },
{ 41379, 10, -4 },
{ 45346, 10, -4 },
{ 37526, 10, -4 },
{ 26046, 10, -4 },
{ -2491, 10, -4 },
{ 531, 10, -2 },
{ -2, 10, 0 },
{ 3996, 10, -4 },
{ -4204, 10, -4 },
{ -11, 10, -2 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -512, 10, -2 },
{ -593, 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,
12,
12,
15,
23,
23,
24,
26,
28,
30,
32,
32,
34,
35,
36,
37
},
aid2 {
16,
24,
16,
23,
25,
24,
26,
28,
30,
31,
31,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
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 { 894, 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 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 '00000371F07BB9000000000000000000000018000001600000003C78
8100000000005801F400001F00100800000F2CE19E0E33C6F3CC1600A803257254008288202122
2008D8213E6C988E76F2C4B19B9470286ED61BD8E82790D0F30FA0000002000200004000000400
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 "(1R)-2-(cyclopropanecarbonyl)-N-(3-fluorophenyl)-1-(hydrox
ymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4
'-piperidine]-1'-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 "(1R)-2-[cyclopropyl(oxo)methyl]-N-(3-fluorophenyl)-1-(hydr
oxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[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 "(1R)-2-(cyclopropanecarbonyl)-N-(3-fluorophe
nyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-
4,4'-piperidine]-1'-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 "(1R)-2-(cyclopropanecarbonyl)-N-(3-fluorophenyl)-1-(hydrox
ymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4
'-piperidine]-1'-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 "(1R)-2-cyclopropylcarbonyl-N-(3-fluorophenyl)-1-(hydroxyme
thyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4
'-piperidine]-1'-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 "(1R)-2-(cyclopropanecarbonyl)-N-(3-fluorophenyl)-7-methoxy
-9-methyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,4'-piperidine]-1
'-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/C29H33FN4O4/c1-32-23-15-21(38-2)8-9-22(23)25-26(3
2)24(16-35)34(27(36)18-6-7-18)17-29(25)10-12-33(13-11-29)28(37)31-20-5-3-4-19(
30)14-20/h3-5,8-9,14-15,18,24,35H,6-7,10-13,16-17H2,1-2H3,(H,31,37)/t24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HNVLXZZOEGSFII-DEOSSOPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "520.24858371"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H33FN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "520.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CCN(CC4)C(=O)NC5=CC(=CC=C
5)F)C(=O)C6CC6)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CCN(CC4)C(=O)NC5=CC(
=CC=C5)F)C(=O)C6CC6)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 { 87, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "520.24858371"
}
},
count {
heavy-atom 38,
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
}
}
}