PC-Compounds ::= {
{
id {
id cid 60193744
},
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
},
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,
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,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
18,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
29,
29,
31,
31,
32,
33,
33,
33
},
aid2 {
28,
31,
22,
25,
58,
30,
33,
12,
16,
24,
14,
15,
22,
17,
23,
50,
28,
32,
10,
11,
12,
13,
14,
34,
35,
15,
36,
37,
38,
39,
17,
19,
40,
41,
42,
43,
17,
25,
44,
20,
21,
22,
45,
23,
26,
21,
46,
47,
48,
49,
27,
28,
51,
52,
53,
54,
29,
55,
30,
56,
30,
57,
32,
59,
60,
61,
62,
63
},
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,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 5,
top 25,
bottom 17,
below 44,
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
},
conformers {
{
x {
{ 99652, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 2411, 10, -3 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 107742, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 86286, 10, -4 },
{ 91286, 10, -4 },
{ 72626, 10, -4 },
{ 48667, 10, -4 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 98606, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 109433, 10, -4 },
{ 114433, 10, -4 },
{ 2, 10, 0 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 61845, 10, -4 },
{ 5786, 10, -3 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 5786, 10, -3 },
{ 61845, 10, -4 },
{ 77995, 10, -4 },
{ 82891, 10, -4 },
{ 81537, 10, -4 },
{ 91036, 10, -4 },
{ 97112, 10, -4 },
{ 92363, 10, -4 },
{ 52577, 10, -4 },
{ 93932, 10, -4 },
{ 85961, 10, -4 },
{ 70505, 10, -4 },
{ 6652, 10, -3 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 81286, 10, -4 },
{ 111955, 10, -4 },
{ 120599, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ 6285, 10, -4 },
{ -3377, 10, -3 },
{ 3623, 10, -3 },
{ -106, 10, -4 },
{ 1623, 10, -3 },
{ -1877, 10, -3 },
{ 19277, 10, -4 },
{ 20298, 10, -4 },
{ 123, 10, -3 },
{ -377, 10, -3 },
{ -377, 10, -3 },
{ 623, 10, -3 },
{ 623, 10, -3 },
{ -1377, 10, -3 },
{ -1377, 10, -3 },
{ 2123, 10, -3 },
{ 1623, 10, -3 },
{ -3377, 10, -3 },
{ 3183, 10, -4 },
{ -4243, 10, -3 },
{ -3377, 10, -3 },
{ -2877, 10, -3 },
{ 1123, 10, -3 },
{ 2123, 10, -3 },
{ 3123, 10, -3 },
{ -6337, 10, -4 },
{ 10316, 10, -4 },
{ 1623, 10, -3 },
{ -749, 10, -3 },
{ 893, 10, -4 },
{ 4206, 10, -4 },
{ 12866, 10, -4 },
{ -9222, 10, -4 },
{ -4846, 10, -4 },
{ 2056, 10, -4 },
{ 2056, 10, -4 },
{ -4846, 10, -4 },
{ 404, 10, -4 },
{ 7307, 10, -4 },
{ -19596, 10, -4 },
{ -12693, 10, -4 },
{ -12693, 10, -4 },
{ -19596, 10, -4 },
{ 2433, 10, -3 },
{ -27781, 10, -4 },
{ -46415, 10, -4 },
{ -46415, 10, -4 },
{ -3589, 10, -3 },
{ -27664, 10, -4 },
{ 25171, 10, -4 },
{ 2598, 10, -3 },
{ 2598, 10, -3 },
{ 37056, 10, -4 },
{ 30154, 10, -4 },
{ -11314, 10, -4 },
{ 15376, 10, -4 },
{ -13161, 10, -4 },
{ 4243, 10, -3 },
{ -1458, 10, -4 },
{ 13514, 10, -4 },
{ -6673, 10, -4 },
{ -14874, 10, -4 },
{ -1177, 10, -3 }
},
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,
16,
19,
19,
23,
26,
27,
29,
31
},
aid2 {
28,
31,
17,
23,
28,
32,
17,
19,
25,
23,
26,
27,
29,
30,
30,
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 { 728, 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 '00000371E07BB000400000000000000000001800000162C000003C58
8000000000005801FC00001E04100800000F2CE5DE06BEC7F3C99608AC033577540082F8A0712A
3848D92D3E6C980E76F2C4B19B94702866D619F8E80790D0F30FA0000002000200004000000400
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 "cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(thiazol-2
-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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 "cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(2-thiazol
ylmethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]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 "cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(1,
3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'
-piperidine]-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 "cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(1,3-thiaz
ol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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 "cyclopropyl-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(1,3-thiaz
ol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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 "cyclopropyl-[(1R)-7-methoxy-1-methylol-2-(thiazol-2-ylmeth
yl)spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-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/C25H30N4O3S/c1-32-17-4-5-18-19(12-17)27-23-20(14-
30)29(13-21-26-8-11-33-21)15-25(22(18)23)6-9-28(10-7-25)24(31)16-2-3-16/h4-5,8
,11-12,16,20,27,30H,2-3,6-7,9-10,13-15H2,1H3/t20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QRFVHTBVYITQKP-FQEVSTJZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "466.20386201"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H30N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "466.6"
},
{
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(CC34CCN(CC4)C(=O)C5CC5)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(CC34CCN(CC4)C(=O)C5CC5)CC
6=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 "466.20386201"
}
},
count {
heavy-atom 33,
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
}
}
}