PC-Compounds ::= {
{
id {
id cid 60194030
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
16,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
29,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34
},
aid2 {
17,
23,
55,
24,
28,
33,
10,
11,
17,
12,
15,
24,
14,
22,
47,
29,
32,
10,
11,
12,
13,
35,
36,
37,
38,
39,
40,
14,
18,
15,
23,
41,
17,
19,
20,
42,
22,
25,
21,
43,
44,
21,
45,
46,
48,
49,
26,
50,
51,
29,
27,
52,
28,
53,
28,
54,
30,
31,
56,
34,
57,
34,
58,
59,
60,
61,
62
},
order {
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 6,
top 14,
bottom 23,
below 41,
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
},
conformers {
{
x {
{ 63966, 10, -4 },
{ 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 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 83874, 10, -4 },
{ 90945, 10, -4 },
{ 93534, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 98606, 10, -4 },
{ 98606, 10, -4 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 2, 10, 0 },
{ 115927, 10, -4 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 82095, 10, -4 },
{ 77886, 10, -4 },
{ 85479, 10, -4 },
{ 96934, 10, -4 },
{ 89341, 10, -4 },
{ 52577, 10, -4 },
{ 95138, 10, -4 },
{ 99522, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 93237, 10, -4 },
{ 107267, 10, -4 },
{ 121296, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 121296, 10, -4 }
},
y {
{ -30341, 10, -4 },
{ 33801, 10, -4 },
{ 28801, 10, -4 },
{ -2535, 10, -4 },
{ -15341, 10, -4 },
{ 13801, 10, -4 },
{ 16848, 10, -4 },
{ 18801, 10, -4 },
{ -1199, 10, -4 },
{ -827, 10, -3 },
{ -827, 10, -3 },
{ 3801, 10, -4 },
{ 3801, 10, -4 },
{ 13801, 10, -4 },
{ 18801, 10, -4 },
{ -30341, 10, -4 },
{ -25341, 10, -4 },
{ 753, 10, -4 },
{ -40001, 10, -4 },
{ -27753, 10, -4 },
{ -37412, 10, -4 },
{ 8801, 10, -4 },
{ 28801, 10, -4 },
{ 18801, 10, -4 },
{ -8766, 10, -4 },
{ 7886, 10, -4 },
{ -9919, 10, -4 },
{ -1537, 10, -4 },
{ 13801, 10, -4 },
{ 3801, 10, -4 },
{ -1199, 10, -4 },
{ 13801, 10, -4 },
{ -11651, 10, -4 },
{ 3801, 10, -4 },
{ -3886, 10, -4 },
{ -12654, 10, -4 },
{ -12654, 10, -4 },
{ -3886, 10, -4 },
{ -2025, 10, -4 },
{ 4877, 10, -4 },
{ 21901, 10, -4 },
{ -24194, 10, -4 },
{ -41605, 10, -4 },
{ -45989, 10, -4 },
{ -26149, 10, -4 },
{ -21764, 10, -4 },
{ 22741, 10, -4 },
{ -43401, 10, -4 },
{ -35808, 10, -4 },
{ 27724, 10, -4 },
{ 34627, 10, -4 },
{ -13743, 10, -4 },
{ 12947, 10, -4 },
{ -15591, 10, -4 },
{ 40001, 10, -4 },
{ 701, 10, -4 },
{ -7399, 10, -4 },
{ 16901, 10, -4 },
{ -9103, 10, -4 },
{ -17303, 10, -4 },
{ -142, 10, -2 },
{ 701, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
13,
13,
15,
18,
18,
22,
25,
26,
27,
29,
30,
31,
32
},
aid2 {
14,
22,
29,
32,
14,
18,
23,
22,
25,
26,
27,
28,
28,
30,
31,
34,
34
}
}
}
}
}
},
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 { 798, 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 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 '00000371E07BB8000000000000000000000000007881600000003C58
8000000000005801FC00001E00100800000F2CE19E063EC6F3C99600A803357754008288203722
2008D921BE6CD80E76F2C4F5BB94712866D619D8E98798D8F30FA0000002000200004000000400
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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-(pyridine-2
-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1
'-yl]methanone"
},
{
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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-[oxo(2-pyri
dinyl)methyl]-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]yl]methanone"
},
{
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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-(pyr
idine-2-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-aze
tidine]-1'-yl]methanone"
},
{
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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-(pyridine-2
-carbonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1
'-yl]methanone"
},
{
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 "cyclobutyl-[(1S)-1-(hydroxymethyl)-7-methoxy-2-pyridin-2-y
lcarbonyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1
'-yl]methanone"
},
{
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 "cyclobutyl-[(1S)-7-methoxy-1-methylol-2-picolinoyl-spiro[3
,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1'-yl]methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H28N4O4/c1-34-17-8-9-18-20(11-17)28-23-21(12-3
1)30(25(33)19-7-2-3-10-27-19)15-26(22(18)23)13-29(14-26)24(32)16-5-4-6-16/h2-3
,7-11,16,21,28,31H,4-6,12-15H2,1H3/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 "BDBXTZXUAZWGDX-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 { 17, 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 "460.21105539"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H28N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "460.5"
},
{
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(CC34CN(C4)C(=O)C5CCC5)C(=O)C6=
CC=CC=N6)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(CC34CN(C4)C(=O)C5CCC5)C(=O
)C6=CC=CC=N6)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 { 988, 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 "460.21105539"
}
},
count {
heavy-atom 34,
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
}
}
}