PC-Compounds ::= {
{
id {
id cid 60186701
},
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,
74,
75
},
element {
f,
o,
o,
o,
o,
o,
n,
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,
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,
2,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
26,
26,
28,
28,
29,
29,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
42,
24,
61,
25,
27,
30,
37,
12,
35,
15,
19,
25,
20,
21,
27,
18,
23,
54,
25,
31,
60,
27,
32,
62,
36,
14,
15,
16,
17,
18,
22,
43,
44,
20,
45,
46,
21,
47,
48,
19,
24,
49,
50,
51,
52,
53,
23,
26,
28,
55,
56,
29,
57,
30,
58,
30,
59,
33,
34,
35,
36,
38,
63,
39,
64,
40,
41,
65,
66,
67,
42,
68,
42,
69,
70,
71,
72,
73,
74,
75
},
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,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 7,
top 24,
bottom 18,
below 49,
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,
74,
75
},
conformers {
{
x {
{ 133248, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 76286, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 98606, 10, -4 },
{ 81286, 10, -4 },
{ 86286, 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 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 73196, 10, -4 },
{ 89376, 10, -4 },
{ 2, 10, 0 },
{ 115927, 10, -4 },
{ 124587, 10, -4 },
{ 63685, 10, -4 },
{ 98887, 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 },
{ 86655, 10, -4 },
{ 101897, 10, -4 },
{ 115927, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 115927, 10, -4 },
{ 129957, 10, -4 },
{ 65601, 10, -4 },
{ 57789, 10, -4 },
{ 61769, 10, -4 },
{ 100803, 10, -4 },
{ 104783, 10, -4 },
{ 96971, 10, -4 }
},
y {
{ 44594, 10, -4 },
{ 44594, 10, -4 },
{ 39594, 10, -4 },
{ -25406, 10, -4 },
{ 8258, 10, -4 },
{ -50794, 10, -4 },
{ 24594, 10, -4 },
{ -10406, 10, -4 },
{ 27642, 10, -4 },
{ 24594, 10, -4 },
{ -25406, 10, -4 },
{ -50794, 10, -4 },
{ 9594, 10, -4 },
{ 14594, 10, -4 },
{ 14594, 10, -4 },
{ 4594, 10, -4 },
{ 4594, 10, -4 },
{ 24594, 10, -4 },
{ 29594, 10, -4 },
{ -5406, 10, -4 },
{ -5406, 10, -4 },
{ 11547, 10, -4 },
{ 19594, 10, -4 },
{ 39594, 10, -4 },
{ 29594, 10, -4 },
{ 2027, 10, -4 },
{ -20406, 10, -4 },
{ 1868, 10, -3 },
{ 874, 10, -4 },
{ 9257, 10, -4 },
{ 29594, 10, -4 },
{ -35406, 10, -4 },
{ 39594, 10, -4 },
{ 24594, 10, -4 },
{ -41284, 10, -4 },
{ -41284, 10, -4 },
{ -858, 10, -4 },
{ 44594, 10, -4 },
{ 29594, 10, -4 },
{ -38194, 10, -4 },
{ -38194, 10, -4 },
{ 39594, 10, -4 },
{ 8768, 10, -4 },
{ 15671, 10, -4 },
{ 1042, 10, -3 },
{ 3518, 10, -4 },
{ 3518, 10, -4 },
{ 1042, 10, -3 },
{ 32694, 10, -4 },
{ -4329, 10, -4 },
{ -11232, 10, -4 },
{ -11232, 10, -4 },
{ -4329, 10, -4 },
{ 33535, 10, -4 },
{ 38518, 10, -4 },
{ 4542, 10, -3 },
{ -2949, 10, -4 },
{ 2374, 10, -3 },
{ -4797, 10, -4 },
{ 18394, 10, -4 },
{ 50794, 10, -4 },
{ -22306, 10, -4 },
{ 42694, 10, -4 },
{ 18394, 10, -4 },
{ 1691, 10, -4 },
{ -651, 10, -3 },
{ -3406, 10, -4 },
{ 50794, 10, -4 },
{ 26494, 10, -4 },
{ -32297, 10, -4 },
{ -36278, 10, -4 },
{ -4409, 10, -3 },
{ -4409, 10, -3 },
{ -36278, 10, -4 },
{ -32297, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
9,
12,
14,
14,
19,
22,
22,
23,
26,
28,
29,
31,
31,
32,
32,
33,
34,
38,
39
},
aid2 {
12,
35,
18,
23,
36,
18,
22,
24,
23,
26,
28,
29,
30,
30,
33,
34,
35,
36,
38,
39,
42,
42
}
}
}
}
}
},
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 { 976, 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 7
},
{
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 '00000371F07BB900000000000000000000000000000162C000003C78
8100000000005801FC00001F00140800000E2CE19E0E33C6F3D99600A903A47256008288202532
20289921BF7CDA8E76FAC4B1BB9471A86ED69BD8E96790D0F30FA0000002000200004000000400
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)-N1
'-(3,5-dimethylisoxazol-4-yl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-
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)-N1
'-(3,5-dimethyl-4-isoxazolyl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxys
piro[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)-1-N'-(3,5-dimethyl-1,2-oxazol-4-yl
)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-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)-1-N
'-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-meth
oxyspiro[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)-N1
'-(3,5-dimethyl-1,2-oxazol-4-yl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-metho
xy-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-(3,5-dimethylisoxazol-4-yl)-N
'-(4-fluorophenyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-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/C30H33FN6O5/c1-17-26(18(2)42-35-17)34-28(39)36-12
-10-30(11-13-36)16-37(29(40)32-20-6-4-19(31)5-7-20)24(15-38)27-25(30)22-9-8-21
(41-3)14-23(22)33-27/h4-9,14,24,33,38H,10-13,15-16H2,1-3H3,(H,32,40)(H,34,39)/
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 "OJULUIFENHJWHN-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 { 26, 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 "576.24964634"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H33FN6O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "576.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN(C(C4=C3C5=C(N4)C=C(C=C5
)OC)CO)C(=O)NC6=CC=C(C=C6)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4)C=C(
C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)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 { 136, 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 "576.24964634"
}
},
count {
heavy-atom 42,
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
}
}
}