PC-Compounds ::= {
{
id {
id cid 60187641
},
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
},
element {
o,
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,
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
}
},
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,
13,
13,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
18,
21,
66,
25,
32,
35,
9,
13,
18,
15,
16,
25,
14,
20,
48,
9,
10,
11,
12,
36,
37,
14,
17,
15,
38,
39,
16,
40,
41,
14,
21,
42,
43,
44,
45,
46,
20,
24,
19,
22,
23,
47,
29,
49,
50,
26,
51,
52,
27,
53,
54,
31,
55,
30,
28,
56,
57,
28,
58,
59,
60,
61,
32,
62,
33,
63,
64,
32,
65,
34,
67,
68,
69,
70,
71,
72,
73,
74
},
order {
double,
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,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 13,
above 5,
top 14,
bottom 21,
below 42,
parity clockwise,
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
},
conformers {
{
x {
{ 89946, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 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 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 54503, 10, -4 },
{ 89946, 10, -4 },
{ 98606, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 98606, 10, -4 },
{ 107267, 10, -4 },
{ 5043, 10, -3 },
{ 72626, 10, -4 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 115927, 10, -4 },
{ 38353, 10, -4 },
{ 81286, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 89946, 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 },
{ 98606, 10, -4 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 92501, 10, -4 },
{ 96486, 10, -4 },
{ 111252, 10, -4 },
{ 103281, 10, -4 },
{ 54128, 10, -4 },
{ 103281, 10, -4 },
{ 111252, 10, -4 },
{ 122033, 10, -4 },
{ 118048, 10, -4 },
{ 118048, 10, -4 },
{ 122033, 10, -4 },
{ 34771, 10, -4 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 7518, 10, -3 },
{ 79166, 10, -4 },
{ 86846, 10, -4 },
{ 95316, 10, -4 },
{ 93046, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ 344, 10, -2 },
{ 394, 10, -2 },
{ -306, 10, -2 },
{ 3064, 10, -4 },
{ 194, 10, -2 },
{ -156, 10, -2 },
{ 22447, 10, -4 },
{ 44, 10, -2 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 244, 10, -2 },
{ 194, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ 6353, 10, -4 },
{ 244, 10, -2 },
{ 194, 10, -2 },
{ 144, 10, -2 },
{ 344, 10, -2 },
{ 94, 10, -2 },
{ 244, 10, -2 },
{ -3167, 10, -4 },
{ -256, 10, -2 },
{ 44, 10, -2 },
{ 194, 10, -2 },
{ 94, 10, -2 },
{ 13486, 10, -4 },
{ -306, 10, -2 },
{ -432, 10, -3 },
{ 4062, 10, -4 },
{ -406, 10, -2 },
{ -456, 10, -2 },
{ -6052, 10, -4 },
{ 3574, 10, -4 },
{ 10477, 10, -4 },
{ -1677, 10, -4 },
{ 5226, 10, -4 },
{ 5226, 10, -4 },
{ -1677, 10, -4 },
{ 275, 10, -2 },
{ -16426, 10, -4 },
{ -9523, 10, -4 },
{ -9523, 10, -4 },
{ -16426, 10, -4 },
{ 256, 10, -2 },
{ 2834, 10, -3 },
{ 33323, 10, -4 },
{ 40226, 10, -4 },
{ 10477, 10, -4 },
{ 3574, 10, -4 },
{ 2915, 10, -3 },
{ 2915, 10, -3 },
{ -8144, 10, -4 },
{ -349, 10, -4 },
{ -349, 10, -4 },
{ 18323, 10, -4 },
{ 25226, 10, -4 },
{ 3574, 10, -4 },
{ 10477, 10, -4 },
{ 18546, 10, -4 },
{ -31677, 10, -4 },
{ -24774, 10, -4 },
{ -9991, 10, -4 },
{ 456, 10, -2 },
{ -39523, 10, -4 },
{ -46426, 10, -4 },
{ -50969, 10, -4 },
{ -487, 10, -2 },
{ -40231, 10, -4 },
{ -3504, 10, -4 },
{ -11704, 10, -4 },
{ -86, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
10,
10,
13,
17,
17,
20,
24,
29,
31
},
aid2 {
14,
20,
14,
17,
21,
20,
24,
29,
31,
32,
32
}
}
}
}
}
},
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 { 761, 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 4
},
{
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 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 '00000371F07B38000000000000000000000000000001600000003C78
8100000000005801F000001E00100800000F2CE19E0632C6F3C99600A803257254008288202122
200899213E6C980E76F2C4B19B94702866D619D8E80798D8F38FA0000002000200004000000400
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-[(1S)-2-(cyclohexanecarbonyl)-1-(hydroxymethyl)-7-methox
y-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one"
},
{
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-[(1S)-2-[cyclohexyl(oxo)methyl]-1-(hydroxymethyl)-7-meth
oxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]-1-butanone"
},
{
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-[(1S)-2-(cyclohexanecarbonyl)-1-(hydroxymethyl)-7
-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-
1'-yl]butan-1-one"
},
{
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-[(1S)-2-(cyclohexanecarbonyl)-1-(hydroxymethyl)-7-methox
yspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one"
},
{
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-[(1S)-2-cyclohexylcarbonyl-1-(hydroxymethyl)-7-methoxy-s
piro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one"
},
{
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-[(1S)-2-(cyclohexanecarbonyl)-7-methoxy-1-methylol-spiro
[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1'-yl]butan-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H39N3O4/c1-3-7-24(33)30-14-12-28(13-15-30)18-3
1(27(34)19-8-5-4-6-9-19)23(17-32)26-25(28)21-11-10-20(35-2)16-22(21)29-26/h10-
11,16,19,23,29,32H,3-9,12-15,17-18H2,1-2H3/t23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XIXCFMBAOFYKRQ-HSZRJFAPSA-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 "481.29405673"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H39N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "481.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C
5CCCCC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C
(=O)C5CCCCC5"
},
{
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 { 859, 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 "481.29405673"
}
},
count {
heavy-atom 35,
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
}
}
}