PC-Compounds ::= {
{
id {
id cid 55942758
},
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
},
element {
s,
s,
o,
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,
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,
1,
1,
2,
2,
3,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
17,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
30,
31,
32,
32,
33,
34,
34
},
aid2 {
4,
5,
9,
20,
23,
28,
16,
30,
34,
31,
34,
13,
17,
39,
17,
16,
23,
46,
23,
26,
13,
14,
15,
35,
16,
36,
19,
37,
38,
40,
41,
42,
18,
20,
21,
43,
44,
45,
22,
24,
47,
25,
48,
25,
49,
50,
27,
28,
29,
32,
51,
30,
52,
31,
33,
33,
53,
54,
55,
56
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 15,
bottom 14,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 12,
bottom 16,
below 36,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 69809, 10, -4 },
{ 56103, 10, -4 },
{ 54883, 10, -4 },
{ 43709, 10, -4 },
{ 10146, 10, -3 },
{ 116152, 10, -4 },
{ 49889, 10, -4 },
{ 52619, 10, -4 },
{ 72566, 10, -4 },
{ 85189, 10, -4 },
{ 66353, 10, -4 },
{ 59674, 10, -4 },
{ 76138, 10, -4 },
{ 63246, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 82816, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 75673, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 85206, 10, -4 },
{ 93306, 10, -4 },
{ 75701, 10, -4 },
{ 92278, 10, -4 },
{ 100378, 10, -4 },
{ 109507, 10, -4 },
{ 102435, 10, -4 },
{ 110535, 10, -4 },
{ 111189, 10, -4 },
{ 70494, 10, -4 },
{ 57748, 10, -4 },
{ 81402, 10, -4 },
{ 73825, 10, -4 },
{ 45749, 10, -4 },
{ 57353, 10, -4 },
{ 6132, 10, -3 },
{ 69139, 10, -4 },
{ 78202, 10, -4 },
{ 86957, 10, -4 },
{ 87431, 10, -4 },
{ 76707, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 73795, 10, -4 },
{ 86618, 10, -4 },
{ 103072, 10, -4 },
{ 116195, 10, -4 },
{ 116857, 10, -4 },
{ 109285, 10, -4 }
},
y {
{ -42945, 10, -4 },
{ 1389, 10, -3 },
{ 1665, 10, -4 },
{ -48809, 10, -4 },
{ -52461, 10, -4 },
{ 5042, 10, -3 },
{ 43848, 10, -4 },
{ -17345, 10, -4 },
{ -34898, 10, -4 },
{ -3716, 10, -4 },
{ 8863, 10, -4 },
{ -22726, 10, -4 },
{ -15283, 10, -4 },
{ -20664, 10, -4 },
{ -32231, 10, -4 },
{ -5778, 10, -4 },
{ -26851, 10, -4 },
{ -29898, 10, -4 },
{ -28107, 10, -4 },
{ -39898, 10, -4 },
{ -24898, 10, -4 },
{ -44898, 10, -4 },
{ 5789, 10, -4 },
{ -29898, 10, -4 },
{ -39898, 10, -4 },
{ 18863, 10, -4 },
{ 24727, 10, -4 },
{ 2197, 10, -3 },
{ 34674, 10, -4 },
{ 40538, 10, -4 },
{ 36455, 10, -4 },
{ 20644, 10, -4 },
{ 26508, 10, -4 },
{ 52461, 10, -4 },
{ -27341, 10, -4 },
{ -21176, 10, -4 },
{ -17388, 10, -4 },
{ -14912, 10, -4 },
{ -12731, 10, -4 },
{ -30305, 10, -4 },
{ -38125, 10, -4 },
{ -34158, 10, -4 },
{ -32248, 10, -4 },
{ -32722, 10, -4 },
{ -23966, 10, -4 },
{ -833, 10, -3 },
{ -18698, 10, -4 },
{ -51098, 10, -4 },
{ -26798, 10, -4 },
{ -42998, 10, -4 },
{ 2787, 10, -3 },
{ 37206, 10, -4 },
{ 14477, 10, -4 },
{ 23976, 10, -4 },
{ 54975, 10, -4 },
{ 58362, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
11,
11,
12,
13,
18,
18,
20,
21,
22,
24,
26,
27,
27,
29,
30,
31,
32
},
aid2 {
23,
28,
23,
26,
15,
8,
20,
21,
22,
24,
25,
25,
28,
29,
32,
30,
31,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 894, 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 8
},
{
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 7
},
{
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 '00000371E07BB8006000000000000000000000000001624400003060
0000000000004801D000001E04104000000D2CC5DE07B39F92C8140AAC0327727470C2F8B9612A
390988BDBEAC989D66B2A4B93BB4302A6CD1138EA827B8D0B30E20000100000440004000020000
088000000000000000'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 "(2S,3S)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-[(1,1-d
ioxo-1,2-benzothiazol-3-yl)amino]-3-methyl-pentanamide"
},
{
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 "(2S,3S)-N-[4-(1,3-benzodioxol-5-yl)-2-thiazolyl]-2-[(1,1-d
ioxo-1,2-benzothiazol-3-yl)amino]-3-methylpentanamide"
},
{
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 "(2S,3S)-N-[4-(1,3-benzodioxol-5-yl)-1
,3-thiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-3-methylpentanamide"
},
{
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 "(2S,3S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[(
1,1-dioxo-1,2-benzothiazol-3-yl)amino]-3-methylpentanamide"
},
{
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 "(2S,3S)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[[
1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]amino]-3-methyl-pentanamide"
},
{
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 "(2S,3S)-N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-[(1,1-d
iketo-1,2-benzothiazol-3-yl)amino]-3-methyl-valeramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H22N4O5S2/c1-3-13(2)20(25-21-15-6-4-5-7-19(15)
34(29,30)27-21)22(28)26-23-24-16(11-33-23)14-8-9-17-18(10-14)32-12-31-17/h4-11
,13,20H,3,12H2,1-2H3,(H,25,27)(H,24,26,28)/t13-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IAPLZYFRIQVJGC-RBZFPXEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "498.10316216"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H22N4O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "498.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C(C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NC4=NS(=O)(=O)
C5=CC=CC=C54"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@H](C)[C@@H](C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NC4=N
S(=O)(=O)C5=CC=CC=C54"
},
{
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 { 156, 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 "498.10316216"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}