PC-Compounds ::= {
{
id {
id cid 60190499
},
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,
o,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
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,
26,
26,
27,
27,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
41
},
aid2 {
40,
22,
60,
23,
25,
28,
33,
13,
17,
23,
18,
19,
25,
16,
21,
53,
23,
29,
59,
25,
30,
61,
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,
28,
57,
28,
58,
31,
32,
34,
35,
36,
62,
37,
63,
64,
65,
66,
38,
67,
39,
68,
40,
69,
40,
70,
41,
71,
41,
72,
73
},
order {
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 6,
top 22,
bottom 16,
below 48,
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,
72,
73
},
conformers {
{
x {
{ 133248, 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 },
{ 81286, 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 },
{ 107267, 10, -4 },
{ 81286, 10, -4 },
{ 115927, 10, -4 },
{ 107267, 10, -4 },
{ 2, 10, 0 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 124587, 10, -4 },
{ 115927, 10, -4 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 124587, 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 },
{ 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 },
{ 86655, 10, -4 },
{ 115927, 10, -4 },
{ 101897, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 95316, 10, -4 },
{ 67256, 10, -4 },
{ 129957, 10, -4 },
{ 115927, 10, -4 },
{ 95316, 10, -4 },
{ 67256, 10, -4 },
{ 81286, 10, -4 }
},
y {
{ 469, 10, -2 },
{ 469, 10, -2 },
{ 419, 10, -2 },
{ -231, 10, -2 },
{ 10564, 10, -4 },
{ 269, 10, -2 },
{ -81, 10, -2 },
{ 29947, 10, -4 },
{ 269, 10, -2 },
{ -231, 10, -2 },
{ 119, 10, -2 },
{ 169, 10, -2 },
{ 169, 10, -2 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ 269, 10, -2 },
{ 319, 10, -2 },
{ -31, 10, -2 },
{ -31, 10, -2 },
{ 13853, 10, -4 },
{ 219, 10, -2 },
{ 419, 10, -2 },
{ 319, 10, -2 },
{ 4333, 10, -4 },
{ -181, 10, -2 },
{ 20986, 10, -4 },
{ 318, 10, -3 },
{ 11562, 10, -4 },
{ 319, 10, -2 },
{ -331, 10, -2 },
{ 269, 10, -2 },
{ 419, 10, -2 },
{ 1448, 10, -4 },
{ -381, 10, -2 },
{ -381, 10, -2 },
{ 319, 10, -2 },
{ 469, 10, -2 },
{ -481, 10, -2 },
{ -481, 10, -2 },
{ 419, 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 },
{ -2023, 10, -4 },
{ -8926, 10, -4 },
{ -8926, 10, -4 },
{ -2023, 10, -4 },
{ 3584, 10, -3 },
{ 40823, 10, -4 },
{ 47726, 10, -4 },
{ -644, 10, -4 },
{ 26046, 10, -4 },
{ -2491, 10, -4 },
{ 207, 10, -2 },
{ 531, 10, -2 },
{ -2, 10, 0 },
{ 207, 10, -2 },
{ 45, 10, -1 },
{ 3996, 10, -4 },
{ -4204, 10, -4 },
{ -11, 10, -2 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ 288, 10, -2 },
{ 531, 10, -2 },
{ -512, 10, -2 },
{ -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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
12,
12,
17,
20,
20,
21,
24,
26,
27,
29,
29,
30,
30,
31,
32,
34,
35,
36,
37,
38,
39
},
aid2 {
16,
21,
16,
20,
22,
21,
24,
26,
27,
28,
28,
31,
32,
34,
35,
36,
37,
38,
39,
40,
40,
41,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 918, 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 4
},
{
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 '00000371F07BB9000000000000000000000000000001600000003C78
C102000000005801F400001F00100800000E2CE19E0E33C6F3C99600A803246254008288202122
200899203E6C988E76E2C4B19B9470286ED61BD8E82790D0F30FA0000002000200004000000400
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)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-N1
'-phenyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1
',2-dicarboxamide"
},
{
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)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-N1
'-phenylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1
',2-dicarboxamide"
},
{
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-N-(4-fluorophenyl)-1-(hydroxymethyl)-
7-methoxy-1-N'-phenylspiro[3,9-dihydro-1H-pyrido[3,4-b]indo
le-4,4'-piperidine]-1',2-dicarboxamide"
},
{
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-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1-N
'-phenylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1
',2-dicarboxamide"
},
{
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)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-N1
'-phenyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1
',2-dicarboxamide"
},
{
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)-N
'-(4-fluorophenyl)-7-methoxy-1-methylol-N-phenyl-spiro[3,9-dihydro-1H-beta-car
boline-4,4'-piperidine]-1',2-dicarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H32FN5O4/c1-41-23-11-12-24-25(17-23)35-28-26(1
8-38)37(30(40)34-22-9-7-20(32)8-10-22)19-31(27(24)28)13-15-36(16-14-31)29(39)3
3-21-5-3-2-4-6-21/h2-12,17,26,35,38H,13-16,18-19H2,1H3,(H,33,39)(H,34,40)/t26-
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UWGQQLKVSXXWKW-SANMLTNESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "557.24383268"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H32FN5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "557.6"
},
{
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)NC5=CC=CC=C5)
C(=O)NC6=CC=C(C=C6)F)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)NC5=CC=C
C=C5)C(=O)NC6=CC=C(C=C6)F)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 { 11, 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 "557.24383268"
}
},
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
}
}
}