PC-Compounds ::= {
{
id {
id cid 60193743
},
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,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
22,
22,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
31,
31,
32,
33,
33,
33
},
aid2 {
30,
31,
21,
24,
58,
29,
33,
10,
14,
21,
17,
18,
25,
15,
23,
50,
30,
32,
10,
11,
12,
13,
34,
35,
15,
22,
17,
36,
37,
18,
38,
39,
15,
24,
40,
19,
20,
21,
41,
42,
43,
44,
45,
20,
46,
47,
48,
49,
23,
26,
27,
51,
52,
30,
53,
54,
28,
55,
29,
56,
29,
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,
double,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 5,
top 15,
bottom 24,
below 40,
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
},
conformers {
{
x {
{ 90422, 10, -4 },
{ 89946, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 82331, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 98606, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 103607, 10, -4 },
{ 108607, 10, -4 },
{ 89946, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 97113, 10, -4 },
{ 92113, 10, -4 },
{ 2, 10, 0 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 61845, 10, -4 },
{ 5786, 10, -3 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 77995, 10, -4 },
{ 100211, 10, -4 },
{ 5786, 10, -3 },
{ 61845, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 98857, 10, -4 },
{ 108356, 10, -4 },
{ 114433, 10, -4 },
{ 109683, 10, -4 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 103279, 10, -4 },
{ 94634, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ -2802, 10, -3 },
{ 32912, 10, -4 },
{ 37912, 10, -4 },
{ 1576, 10, -4 },
{ 17912, 10, -4 },
{ -17088, 10, -4 },
{ 2096, 10, -3 },
{ -42033, 10, -4 },
{ 2912, 10, -4 },
{ 7912, 10, -4 },
{ 7912, 10, -4 },
{ -2088, 10, -4 },
{ -2088, 10, -4 },
{ 22912, 10, -4 },
{ 17912, 10, -4 },
{ 17912, 10, -4 },
{ -12088, 10, -4 },
{ -12088, 10, -4 },
{ 9252, 10, -4 },
{ 17912, 10, -4 },
{ 22912, 10, -4 },
{ 4865, 10, -4 },
{ 12912, 10, -4 },
{ 32912, 10, -4 },
{ -27088, 10, -4 },
{ -4655, 10, -4 },
{ 11998, 10, -4 },
{ -5808, 10, -4 },
{ 2575, 10, -4 },
{ -32088, 10, -4 },
{ -35452, 10, -4 },
{ -44112, 10, -4 },
{ -754, 10, -3 },
{ 2086, 10, -4 },
{ 8989, 10, -4 },
{ 3738, 10, -4 },
{ -3164, 10, -4 },
{ -3164, 10, -4 },
{ 3738, 10, -4 },
{ 26012, 10, -4 },
{ 23901, 10, -4 },
{ -11011, 10, -4 },
{ -17914, 10, -4 },
{ -17914, 10, -4 },
{ -11011, 10, -4 },
{ 5267, 10, -4 },
{ 5267, 10, -4 },
{ 15792, 10, -4 },
{ 24018, 10, -4 },
{ 26853, 10, -4 },
{ 31836, 10, -4 },
{ 38738, 10, -4 },
{ -26011, 10, -4 },
{ -32914, 10, -4 },
{ -9632, 10, -4 },
{ 17058, 10, -4 },
{ -11479, 10, -4 },
{ 44112, 10, -4 },
{ -34804, 10, -4 },
{ -49776, 10, -4 },
{ -4991, 10, -4 },
{ -13192, 10, -4 },
{ -10088, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
8,
11,
11,
14,
22,
22,
23,
26,
27,
28,
31
},
aid2 {
30,
31,
15,
23,
30,
32,
15,
22,
24,
23,
26,
27,
28,
29,
29,
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-[(1S)-1-(hydroxymethyl)-7-methoxy-1
'-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]-2-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-[(1S)-1-(hydroxymethyl)-7-methoxy-1
'-(2-thiazolylmethyl)-2-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-[(1S)-1-(hydroxymethyl)-7-methoxy-1&apo
s;-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]-2-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-[(1S)-1-(hydroxymethyl)-7-methoxy-1
'-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]-2-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-[(1S)-1-(hydroxymethyl)-7-methoxy-1
'-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]-2-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-[(1S)-7-methoxy-1-methylol-1
'-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-beta-carboline-4,4
'-piperidine]-2-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(24(31)16-2-3-16)15-25(22(18)23)6-9-28(10-7-25)13-21-26-8-11-33-21/h4-5,8
,11-12,16,20,27,30H,2-3,6-7,9-10,13-15H2,1H3/t20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KWUDQBGQRYIWBK-HXUWFJFHSA-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)CC5=NC=CS5)C(=O)C6
CC6)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)CC5=NC=CS5)C(=
O)C6CC6)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
}
}
}