PC-Compounds ::= {
{
id {
id cid 60193870
},
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
},
element {
s,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
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,
14,
14,
16,
16,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
30,
30,
32,
32,
33,
34,
34,
34
},
aid2 {
29,
32,
17,
21,
61,
31,
34,
10,
11,
17,
12,
14,
20,
15,
19,
43,
29,
33,
10,
11,
12,
13,
35,
36,
37,
38,
39,
40,
15,
16,
15,
21,
41,
19,
24,
18,
22,
23,
42,
28,
29,
44,
45,
46,
47,
25,
48,
49,
26,
50,
51,
30,
52,
27,
53,
54,
27,
55,
56,
57,
58,
31,
59,
31,
60,
33,
62,
63,
64,
65,
66
},
order {
single,
single,
double,
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,
double,
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 6,
top 21,
bottom 15,
below 41,
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
},
conformers {
{
x {
{ 107742, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 2411, 10, -3 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 99652, 10, -4 },
{ 72626, 10, -4 },
{ 65555, 10, -4 },
{ 79697, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 54503, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 48667, 10, -4 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 89946, 10, -4 },
{ 98606, 10, -4 },
{ 98606, 10, -4 },
{ 38353, 10, -4 },
{ 98606, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 114433, 10, -4 },
{ 109433, 10, -4 },
{ 2, 10, 0 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 75917, 10, -4 },
{ 52577, 10, -4 },
{ 93932, 10, -4 },
{ 85961, 10, -4 },
{ 70505, 10, -4 },
{ 6652, 10, -3 },
{ 7518, 10, -3 },
{ 79166, 10, -4 },
{ 93932, 10, -4 },
{ 85961, 10, -4 },
{ 54128, 10, -4 },
{ 85961, 10, -4 },
{ 93932, 10, -4 },
{ 104712, 10, -4 },
{ 100727, 10, -4 },
{ 100727, 10, -4 },
{ 104712, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 81286, 10, -4 },
{ 120599, 10, -4 },
{ 111955, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ 20538, 10, -4 },
{ -27671, 10, -4 },
{ 36471, 10, -4 },
{ 135, 10, -4 },
{ -12671, 10, -4 },
{ 16471, 10, -4 },
{ 19518, 10, -4 },
{ 6526, 10, -4 },
{ 1471, 10, -4 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 6471, 10, -4 },
{ 6471, 10, -4 },
{ 21471, 10, -4 },
{ 16471, 10, -4 },
{ 3424, 10, -4 },
{ -22671, 10, -4 },
{ -27671, 10, -4 },
{ 11471, 10, -4 },
{ 21471, 10, -4 },
{ 31471, 10, -4 },
{ -37671, 10, -4 },
{ -22671, 10, -4 },
{ -6096, 10, -4 },
{ -42671, 10, -4 },
{ -27671, 10, -4 },
{ -37671, 10, -4 },
{ 10556, 10, -4 },
{ 16471, 10, -4 },
{ -7249, 10, -4 },
{ 1134, 10, -4 },
{ 13107, 10, -4 },
{ 4447, 10, -4 },
{ -8981, 10, -4 },
{ -1216, 10, -4 },
{ -9984, 10, -4 },
{ -9984, 10, -4 },
{ -1216, 10, -4 },
{ 645, 10, -4 },
{ 7548, 10, -4 },
{ 24571, 10, -4 },
{ -30771, 10, -4 },
{ 25412, 10, -4 },
{ 26221, 10, -4 },
{ 26221, 10, -4 },
{ 37297, 10, -4 },
{ 30394, 10, -4 },
{ -36594, 10, -4 },
{ -43497, 10, -4 },
{ -17922, 10, -4 },
{ -17922, 10, -4 },
{ -11073, 10, -4 },
{ -4742, 10, -3 },
{ -4742, 10, -3 },
{ -28748, 10, -4 },
{ -21845, 10, -4 },
{ -43497, 10, -4 },
{ -36594, 10, -4 },
{ 15617, 10, -4 },
{ -1292, 10, -3 },
{ 42671, 10, -4 },
{ 13755, 10, -4 },
{ -1217, 10, -4 },
{ -6432, 10, -4 },
{ -14633, 10, -4 },
{ -11529, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
8,
13,
13,
14,
16,
16,
19,
24,
28,
30,
32
},
aid2 {
29,
32,
15,
19,
29,
33,
15,
16,
21,
19,
24,
28,
30,
31,
31,
33
}
}
}
}
}
},
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 { 744, 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 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 '00000371F07BB000400000000000000000000000580162C000003C60
8000000000005801FC00001E04100800000F2CE5DE06BEC7F3C99608AC033577540082F8A0712A
3848D92D3E6C980E76F2C4F19B94702866D619F8E80798D8F38FA0000002000200004000000400
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 "cyclohexyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(thiazol-2-
ylmethyl)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 "cyclohexyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(2-thiazoly
lmethyl)-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 "cyclohexyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(1,3
-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-
azetidine]-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 "cyclohexyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(1,3-thiazo
l-2-ylmethyl)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 "cyclohexyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(1,3-thiazo
l-2-ylmethyl)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 "cyclohexyl-[(1R)-7-methoxy-1-methylol-2-(thiazol-2-ylmethy
l)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/C26H32N4O3S/c1-33-18-7-8-19-20(11-18)28-24-21(13-
31)29(12-22-27-9-10-34-22)14-26(23(19)24)15-30(16-26)25(32)17-5-3-2-4-6-17/h7-
11,17,21,28,31H,2-6,12-16H2,1H3/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SRDBQTICXLBFRB-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "480.21951207"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H32N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "480.6"
},
{
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)C5CCCCC5)CC6=NC
=CS6)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)C5CCCCC5)C
C6=NC=CS6)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 { 11, 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 "480.21951207"
}
},
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
}
}
}