PC-Compounds ::= {
{
id {
id cid 70688174
},
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
},
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,
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,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
25,
26,
27,
29,
29,
30,
31
},
aid2 {
28,
31,
20,
22,
21,
23,
24,
9,
10,
13,
11,
12,
40,
14,
24,
43,
27,
28,
11,
32,
33,
12,
34,
35,
36,
37,
38,
39,
14,
15,
16,
17,
41,
18,
42,
18,
44,
45,
20,
21,
46,
47,
48,
49,
50,
51,
23,
26,
29,
27,
26,
28,
30,
52,
31,
30,
53,
54,
55
},
order {
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,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 77698, 10, -4 },
{ 34088, 10, -4 },
{ 34088, 10, -4 },
{ 77451, 10, -4 },
{ 113183, 10, -4 },
{ 125001, 10, -4 },
{ 93301, 10, -4 },
{ 69554, 10, -4 },
{ 109151, 10, -4 },
{ 123124, 10, -4 },
{ 11506, 10, -3 },
{ 129033, 10, -4 },
{ 107274, 10, -4 },
{ 97333, 10, -4 },
{ 111306, 10, -4 },
{ 91424, 10, -4 },
{ 105397, 10, -4 },
{ 95456, 10, -4 },
{ 2, 10, 0 },
{ 24339, 10, -4 },
{ 24339, 10, -4 },
{ 41906, 10, -4 },
{ 41906, 10, -4 },
{ 8336, 10, -3 },
{ 59906, 10, -4 },
{ 50846, 10, -4 },
{ 79328, 10, -4 },
{ 68547, 10, -4 },
{ 50846, 10, -4 },
{ 59906, 10, -4 },
{ 84361, 10, -4 },
{ 103998, 10, -4 },
{ 104861, 10, -4 },
{ 128686, 10, -4 },
{ 121392, 10, -4 },
{ 109498, 10, -4 },
{ 116792, 10, -4 },
{ 134187, 10, -4 },
{ 133323, 10, -4 },
{ 128665, 10, -4 },
{ 11747, 10, -3 },
{ 85261, 10, -4 },
{ 96965, 10, -4 },
{ 107897, 10, -4 },
{ 91793, 10, -4 },
{ 15153, 10, -4 },
{ 15153, 10, -4 },
{ 24339, 10, -4 },
{ 18294, 10, -4 },
{ 18294, 10, -4 },
{ 24339, 10, -4 },
{ 50774, 10, -4 },
{ 50774, 10, -4 },
{ 65264, 10, -4 },
{ 9053, 10, -3 }
},
y {
{ -18171, 10, -4 },
{ -13145, 10, -4 },
{ -35615, 10, -4 },
{ 15146, 10, -4 },
{ 10329, 10, -4 },
{ -5806, 10, -4 },
{ 8162, 10, -4 },
{ -419, 10, -3 },
{ 1178, 10, -4 },
{ 11413, 10, -4 },
{ -6889, 10, -4 },
{ 3345, 10, -4 },
{ 18397, 10, -4 },
{ 17313, 10, -4 },
{ 27548, 10, -4 },
{ 2538, 10, -3 },
{ 35615, 10, -4 },
{ 34532, 10, -4 },
{ -2438, 10, -3 },
{ -1537, 10, -3 },
{ -3339, 10, -3 },
{ -1938, 10, -3 },
{ -2938, 10, -3 },
{ 7078, 10, -4 },
{ -19172, 10, -4 },
{ -14034, 10, -4 },
{ -2073, 10, -4 },
{ -14139, 10, -4 },
{ -34727, 10, -4 },
{ -29588, 10, -4 },
{ -10714, 10, -4 },
{ 4625, 10, -4 },
{ -3298, 10, -4 },
{ 14152, 10, -4 },
{ 17366, 10, -4 },
{ -9629, 10, -4 },
{ -12843, 10, -4 },
{ -102, 10, -4 },
{ 7822, 10, -4 },
{ -10808, 10, -4 },
{ 2822, 10, -3 },
{ 24709, 10, -4 },
{ 316, 10, -3 },
{ 41289, 10, -4 },
{ 39533, 10, -4 },
{ -20515, 10, -4 },
{ -28246, 10, -4 },
{ -9171, 10, -4 },
{ -13991, 10, -4 },
{ -3477, 10, -3 },
{ -3959, 10, -3 },
{ -7834, 10, -4 },
{ -40926, 10, -4 },
{ -32709, 10, -4 },
{ -11338, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
8,
13,
13,
14,
15,
16,
17,
22,
22,
23,
25,
25,
27,
29
},
aid2 {
28,
31,
27,
28,
14,
15,
16,
17,
18,
18,
23,
26,
29,
26,
30,
31,
30
}
}
}
}
}
},
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 { 605, 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 7
},
{
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 '00000371E07BB0004000000000000000000000000001600000003C60
8000048000000001D000001E04100000000C0CE5DE06B0C793C81408AC032572540082F8A0672A
380888B5BEFCD80D66A2E4B1BB96382AE5D411EAE887B0D0120E20000100000040204000020000
008040000000000000'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 "2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1
-ylphenyl)thiazole-4-carboxamide"
},
{
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 "2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1-piperazi
nyl)phenyl]-4-thiazolecarboxamide"
},
{
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 "2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-
(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide"
},
{
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 "2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1
-ylphenyl)-1,3-thiazole-4-carboxamide"
},
{
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 "2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazin-1
-ylphenyl)-1,3-thiazole-4-carboxamide"
},
{
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 "2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-piperazinop
henyl)thiazole-4-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H24N4O3S/c28-22(25-17-4-1-2-5-19(17)27-10-8-24
-9-11-27)18-15-31-23(26-18)16-6-7-20-21(14-16)30-13-3-12-29-20/h1-2,4-7,14-15,
24H,3,8-13H2,(H,25,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KDNIZIUZWWCUAS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "436.15691181"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H24N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "436.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COC2=C(C=C(C=C2)C3=NC(=CS3)C(=O)NC4=CC=CC=C4N5CCNCC5)OC1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COC2=C(C=C(C=C2)C3=NC(=CS3)C(=O)NC4=CC=CC=C4N5CCNCC5)OC1"
},
{
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 { 104, 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 "436.15691181"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}