PC-Compounds ::= {
{
id {
id cid 72677845
},
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,
76,
77,
78,
79,
80
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
25,
71,
28,
33,
37,
9,
35,
15,
16,
19,
13,
18,
28,
17,
22,
54,
28,
34,
70,
36,
11,
12,
13,
14,
15,
40,
41,
16,
42,
43,
44,
45,
17,
21,
46,
47,
48,
49,
18,
25,
50,
20,
51,
52,
23,
24,
53,
22,
30,
31,
26,
55,
56,
27,
57,
58,
59,
60,
29,
61,
62,
29,
63,
64,
65,
66,
32,
67,
33,
68,
33,
69,
35,
36,
38,
39,
72,
73,
74,
75,
76,
77,
78,
79,
80
},
order {
single,
single,
double,
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,
double,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 6,
top 17,
bottom 25,
below 50,
parity any,
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,
76,
77,
78,
79,
80
},
conformers {
{
x {
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 2411, 10, -3 },
{ 123094, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 98606, 10, -4 },
{ 118094, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 81286, 10, -4 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 98606, 10, -4 },
{ 89946, 10, -4 },
{ 98606, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 107267, 10, -4 },
{ 116402, 10, -4 },
{ 108312, 10, -4 },
{ 2, 10, 0 },
{ 118481, 10, -4 },
{ 100881, 10, -4 },
{ 61845, 10, -4 },
{ 5786, 10, -3 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 5786, 10, -3 },
{ 61845, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 75917, 10, -4 },
{ 52577, 10, -4 },
{ 7518, 10, -3 },
{ 79166, 10, -4 },
{ 93932, 10, -4 },
{ 85961, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 85961, 10, -4 },
{ 93932, 10, -4 },
{ 104712, 10, -4 },
{ 100727, 10, -4 },
{ 100727, 10, -4 },
{ 104712, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 98606, 10, -4 },
{ 63966, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 112417, 10, -4 },
{ 11977, 10, -3 },
{ 124546, 10, -4 },
{ 105029, 10, -4 },
{ 96273, 10, -4 },
{ 96732, 10, -4 }
},
y {
{ 394, 10, -2 },
{ 344, 10, -2 },
{ 3064, 10, -4 },
{ 27764, 10, -4 },
{ -156, 10, -2 },
{ 194, 10, -2 },
{ 22447, 10, -4 },
{ 194, 10, -2 },
{ 36424, 10, -4 },
{ 44, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ 194, 10, -2 },
{ 244, 10, -2 },
{ -256, 10, -2 },
{ -306, 10, -2 },
{ 6353, 10, -4 },
{ 144, 10, -2 },
{ -406, 10, -2 },
{ -256, 10, -2 },
{ 344, 10, -2 },
{ -456, 10, -2 },
{ -306, 10, -2 },
{ 244, 10, -2 },
{ -406, 10, -2 },
{ -3167, 10, -4 },
{ 13486, 10, -4 },
{ -432, 10, -3 },
{ 4062, 10, -4 },
{ 244, 10, -2 },
{ 20333, 10, -4 },
{ 34345, 10, -4 },
{ -6052, 10, -4 },
{ 10551, 10, -4 },
{ 41036, 10, -4 },
{ 5226, 10, -4 },
{ -1677, 10, -4 },
{ -1677, 10, -4 },
{ 5226, 10, -4 },
{ 3574, 10, -4 },
{ 10477, 10, -4 },
{ -9523, 10, -4 },
{ -16426, 10, -4 },
{ -16426, 10, -4 },
{ -9523, 10, -4 },
{ 275, 10, -2 },
{ -24523, 10, -4 },
{ -31426, 10, -4 },
{ -337, 10, -2 },
{ 2834, 10, -3 },
{ -39523, 10, -4 },
{ -46426, 10, -4 },
{ -2085, 10, -3 },
{ -2085, 10, -3 },
{ 33323, 10, -4 },
{ 40226, 10, -4 },
{ -5035, 10, -3 },
{ -5035, 10, -3 },
{ -31677, 10, -4 },
{ -24774, 10, -4 },
{ -46426, 10, -4 },
{ -39523, 10, -4 },
{ -8144, 10, -4 },
{ 18546, 10, -4 },
{ -9991, 10, -4 },
{ 132, 10, -2 },
{ 456, 10, -2 },
{ -3504, 10, -4 },
{ -11704, 10, -4 },
{ -86, 10, -2 },
{ 9262, 10, -4 },
{ 4487, 10, -4 },
{ 1184, 10, -3 },
{ 45644, 10, -4 },
{ 45185, 10, -4 },
{ 36429, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
7,
9,
14,
14,
18,
21,
21,
22,
30,
31,
32,
34,
34
},
aid2 {
9,
35,
17,
22,
36,
17,
21,
25,
22,
30,
31,
32,
33,
33,
35,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 847, 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 6
},
{
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 3
},
{
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 5
},
{
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 '00000371F07BB800000000000000000000000000000162C000003C78
8100000000005801FC00001E00140800000F2CE19E0633C6F3D99600A903A47256008288202532
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 "1
'-(cyclohexylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-1-(hydroxymethyl)-7-methoxy
-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-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 "1
'-(cyclohexylmethyl)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy
-2-spiro[3,9-dihydro-1H-pyrido[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 "1'-(cyclohexylmethyl)-N-(3,5-dimethyl-1,2-oxaz
ol-4-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]i
ndole-4,4'-piperidine]-2-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 "1
'-(cyclohexylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-meth
oxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-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 "1
'-(cyclohexylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-meth
oxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-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 "1
'-(cyclohexylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-7-methoxy-1-methylol-spiro[
3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-2-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/C30H41N5O4/c1-19-27(20(2)39-33-19)32-29(37)35-18-
30(11-13-34(14-12-30)16-21-7-5-4-6-8-21)26-23-10-9-22(38-3)15-24(23)31-28(26)2
5(35)17-36/h9-10,15,21,25,31,36H,4-8,11-14,16-18H2,1-3H3,(H,32,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KOLMPUXRSHMIBP-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "535.31585481"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H41N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "535.7"
},
{
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)N2CC3(CCN(CC3)CC4CCCCC4)C5=C(C2CO)NC6
=C5C=CC(=C6)OC"
},
{
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)N2CC3(CCN(CC3)CC4CCCCC4)C5=C(C2CO)NC6
=C5C=CC(=C6)OC"
},
{
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 { 107, 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 "535.31585481"
}
},
count {
heavy-atom 39,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}