PC-Compounds ::= {
{
id {
id cid 60193586
},
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
},
element {
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,
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,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
23,
59,
24,
29,
32,
9,
10,
13,
11,
16,
24,
15,
20,
47,
27,
30,
31,
9,
10,
11,
12,
33,
34,
35,
36,
37,
38,
15,
17,
14,
39,
40,
18,
19,
41,
16,
23,
42,
20,
25,
21,
43,
44,
22,
45,
46,
26,
22,
48,
49,
50,
51,
52,
53,
27,
28,
54,
29,
55,
56,
57,
29,
58,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
order {
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,
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 5,
top 15,
bottom 23,
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
},
conformers {
{
x {
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 2411, 10, -3 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 107267, 10, -4 },
{ 72626, 10, -4 },
{ 65555, 10, -4 },
{ 79697, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 82331, 10, -4 },
{ 90422, 10, -4 },
{ 48667, 10, -4 },
{ 92113, 10, -4 },
{ 97113, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 98606, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 115927, 10, -4 },
{ 107267, 10, -4 },
{ 2, 10, 0 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 8161, 10, -3 },
{ 77995, 10, -4 },
{ 76131, 10, -4 },
{ 81683, 10, -4 },
{ 95437, 10, -4 },
{ 87322, 10, -4 },
{ 52577, 10, -4 },
{ 90197, 10, -4 },
{ 97777, 10, -4 },
{ 102129, 10, -4 },
{ 101261, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 94621, 10, -4 },
{ 102592, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 112827, 10, -4 },
{ 121296, 10, -4 },
{ 119027, 10, -4 },
{ 113467, 10, -4 },
{ 107267, 10, -4 },
{ 101067, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ 34983, 10, -4 },
{ 29983, 10, -4 },
{ -1353, 10, -4 },
{ -14159, 10, -4 },
{ 14983, 10, -4 },
{ 18031, 10, -4 },
{ 19983, 10, -4 },
{ -17, 10, -4 },
{ -7088, 10, -4 },
{ -7088, 10, -4 },
{ 4983, 10, -4 },
{ 4983, 10, -4 },
{ -24159, 10, -4 },
{ -29159, 10, -4 },
{ 14983, 10, -4 },
{ 19983, 10, -4 },
{ 1936, 10, -4 },
{ -39104, 10, -4 },
{ -25092, 10, -4 },
{ 9983, 10, -4 },
{ -41183, 10, -4 },
{ -32523, 10, -4 },
{ 29983, 10, -4 },
{ 19983, 10, -4 },
{ -7584, 10, -4 },
{ 9069, 10, -4 },
{ 14983, 10, -4 },
{ -8737, 10, -4 },
{ -354, 10, -4 },
{ 14983, 10, -4 },
{ 29983, 10, -4 },
{ -10469, 10, -4 },
{ -2704, 10, -4 },
{ -11472, 10, -4 },
{ -11472, 10, -4 },
{ -2704, 10, -4 },
{ -843, 10, -4 },
{ 606, 10, -3 },
{ -23082, 10, -4 },
{ -29985, 10, -4 },
{ -22967, 10, -4 },
{ 23083, 10, -4 },
{ -39104, 10, -4 },
{ -4527, 10, -3 },
{ -21447, 10, -4 },
{ -19722, 10, -4 },
{ 23924, 10, -4 },
{ -4708, 10, -3 },
{ -43705, 10, -4 },
{ -36167, 10, -4 },
{ -27916, 10, -4 },
{ 28907, 10, -4 },
{ 35809, 10, -4 },
{ -1256, 10, -3 },
{ 1413, 10, -3 },
{ 10234, 10, -4 },
{ 10234, 10, -4 },
{ -14408, 10, -4 },
{ 41183, 10, -4 },
{ 9614, 10, -4 },
{ 11883, 10, -4 },
{ 20353, 10, -4 },
{ 29983, 10, -4 },
{ 36183, 10, -4 },
{ 29983, 10, -4 },
{ -792, 10, -3 },
{ -16121, 10, -4 },
{ -13017, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
12,
12,
16,
17,
17,
20,
25,
26,
28
},
aid2 {
15,
20,
15,
17,
23,
20,
25,
26,
28,
29,
29
}
}
}
}
}
},
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 { 676, 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 6
},
{
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 '00000371F07BB0000000000000000000000000005801E20000003C40
0000000000005801F000001E00100800000F2CE19E0632C6F3C99600A803257254008288202122
20089920BE6C980E76E2C4F1BB94702866D619D8E80790D0F30FA0000002000200004000000400
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)-1
'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[
3,4-b]indole-4,3'-azetidine]-2-yl]-2-(dimethylamino)ethanone"
},
{
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)-1
'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-pyrid
o[3,4-b]indole-4,3'-azetidine]yl]-2-(dimethylamino)ethanone"
},
{
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)-1'-(cyclopentylmethyl)-1-(hydroxymethy
l)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidin
e]-2-yl]-2-(dimethylamino)ethanone"
},
{
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)-1
'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3
,4-b]indole-4,3'-azetidine]-2-yl]-2-(dimethylamino)ethanone"
},
{
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)-1
'-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[
3,4-b]indole-4,3'-azetidine]-2-yl]-2-(dimethylamino)ethanone"
},
{
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)-1
'-(cyclopentylmethyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline
-4,3'-azetidine]-2-yl]-2-(dimethylamino)ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H36N4O3/c1-27(2)12-22(31)29-16-25(14-28(15-25)
11-17-6-4-5-7-17)23-19-9-8-18(32-3)10-20(19)26-24(23)21(29)13-30/h8-10,17,21,2
6,30H,4-7,11-16H2,1-3H3/t21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "APSMZKJGTNQCRH-OAQYLSRUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "440.27874102"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H36N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "440.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CC(=O)N1CC2(CN(C2)CC3CCCC3)C4=C(C1CO)NC5=C4C=CC(=C5)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CC(=O)N1CC2(CN(C2)CC3CCCC3)C4=C([C@H]1CO)NC5=C4C=CC(=
C5)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 { 72, 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 "440.27874102"
}
},
count {
heavy-atom 32,
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
}
}
}