PC-Compounds ::= {
{
id {
id cid 70458108
},
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
},
element {
s,
o,
o,
o,
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,
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,
1,
2,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
27,
28,
28,
29,
30,
30,
30
},
aid2 {
3,
27,
30,
20,
31,
8,
9,
12,
10,
11,
15,
25,
31,
60,
10,
32,
33,
11,
34,
35,
36,
37,
38,
39,
13,
40,
41,
14,
42,
43,
16,
44,
45,
18,
19,
17,
46,
47,
20,
48,
49,
22,
50,
23,
51,
21,
26,
28,
24,
52,
24,
53,
54,
26,
27,
55,
29,
29,
56,
57,
31,
58,
59
},
order {
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
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,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 3,
top 27,
bottom 30,
below -1,
parity any,
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
},
conformers {
{
x {
{ 150506, 10, -4 },
{ 115243, 10, -4 },
{ 150506, 10, -4 },
{ 167826, 10, -4 },
{ 63243, 10, -4 },
{ 45961, 10, -4 },
{ 150506, 10, -4 },
{ 54564, 10, -4 },
{ 63282, 10, -4 },
{ 45923, 10, -4 },
{ 54641, 10, -4 },
{ 71884, 10, -4 },
{ 80564, 10, -4 },
{ 89204, 10, -4 },
{ 3732, 10, -3 },
{ 97884, 10, -4 },
{ 106525, 10, -4 },
{ 37359, 10, -4 },
{ 28641, 10, -4 },
{ 115204, 10, -4 },
{ 123845, 10, -4 },
{ 28718, 10, -4 },
{ 2, 10, 0 },
{ 20038, 10, -4 },
{ 141845, 10, -4 },
{ 132906, 10, -4 },
{ 141845, 10, -4 },
{ 123845, 10, -4 },
{ 132906, 10, -4 },
{ 159166, 10, -4 },
{ 159166, 10, -4 },
{ 58531, 10, -4 },
{ 5056, 10, -3 },
{ 65425, 10, -4 },
{ 69383, 10, -4 },
{ 4378, 10, -3 },
{ 39821, 10, -4 },
{ 50674, 10, -4 },
{ 58644, 10, -4 },
{ 75851, 10, -4 },
{ 6788, 10, -3 },
{ 76597, 10, -4 },
{ 84567, 10, -4 },
{ 93171, 10, -4 },
{ 85201, 10, -4 },
{ 93917, 10, -4 },
{ 101887, 10, -4 },
{ 110492, 10, -4 },
{ 102521, 10, -4 },
{ 4274, 10, -3 },
{ 28617, 10, -4 },
{ 28742, 10, -4 },
{ 14619, 10, -4 },
{ 14681, 10, -4 },
{ 132978, 10, -4 },
{ 118488, 10, -4 },
{ 132978, 10, -4 },
{ 165272, 10, -4 },
{ 161286, 10, -4 },
{ 150506, 10, -4 }
},
y {
{ 20288, 10, -4 },
{ -9954, 10, -4 },
{ 30288, 10, -4 },
{ 288, 10, -4 },
{ -154, 10, -4 },
{ -10221, 10, -4 },
{ 288, 10, -4 },
{ 4812, 10, -4 },
{ -10154, 10, -4 },
{ -221, 10, -4 },
{ -15188, 10, -4 },
{ 4879, 10, -4 },
{ -87, 10, -4 },
{ 4946, 10, -4 },
{ -15254, 10, -4 },
{ -21, 10, -4 },
{ 5013, 10, -4 },
{ -25254, 10, -4 },
{ -10288, 10, -4 },
{ 46, 10, -4 },
{ 5079, 10, -4 },
{ -30288, 10, -4 },
{ -15321, 10, -4 },
{ -25321, 10, -4 },
{ 5288, 10, -4 },
{ -59, 10, -4 },
{ 15288, 10, -4 },
{ 15496, 10, -4 },
{ 20634, 10, -4 },
{ 15288, 10, -4 },
{ 5288, 10, -4 },
{ 9577, 10, -4 },
{ 9546, 10, -4 },
{ -15972, 10, -4 },
{ -9054, 10, -4 },
{ 5597, 10, -4 },
{ -1321, 10, -4 },
{ -19952, 10, -4 },
{ -19922, 10, -4 },
{ 9644, 10, -4 },
{ 9613, 10, -4 },
{ -4852, 10, -4 },
{ -4822, 10, -4 },
{ 9711, 10, -4 },
{ 968, 10, -3 },
{ -4786, 10, -4 },
{ -4755, 10, -4 },
{ 9777, 10, -4 },
{ 9747, 10, -4 },
{ -28333, 10, -4 },
{ -4088, 10, -4 },
{ -36488, 10, -4 },
{ -12242, 10, -4 },
{ -28442, 10, -4 },
{ -6259, 10, -4 },
{ 18616, 10, -4 },
{ 26834, 10, -4 },
{ 14211, 10, -4 },
{ 21114, 10, -4 },
{ -5912, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
15,
15,
18,
19,
21,
21,
22,
23,
25,
25,
27,
28
},
aid2 {
30,
18,
19,
22,
23,
26,
28,
24,
24,
26,
27,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 644, 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 1
},
{
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 8
},
{
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 '00000371E07B30004000000000000000000000000000000000003C78
81000000000000B14000001E04100000000C0CC5D804B0C183C0000A8802A5525040C20000250A
1008881D0864C8086032E09591942108609400E8C9871C88C08E10000040000001002000008000
000200000000000000'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 "1-oxo-6-[6-(4-phenylpiperazin-1-yl)hexanoyl]-4H-1lambda4,4
-benzothiazin-3-one"
},
{
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 "1-oxo-6-[1-oxo-6-(4-phenyl-1-piperazinyl)hexyl]-4H-1lambda
4,4-benzothiazin-3-one"
},
{
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 "1-oxo-6-[6-(4-phenylpiperazin-1-yl)hexanoyl]-4H-1&l
ambda;4,4-benzothiazin-3-one"
},
{
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 "1-oxo-6-[6-(4-phenylpiperazin-1-yl)hexanoyl]-4H-1lambda4,4
-benzothiazin-3-one"
},
{
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 "1-oxidanylidene-6-[6-(4-phenylpiperazin-1-yl)hexanoyl]-4H-
1lambda4,4-benzothiazin-3-one"
},
{
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 "1-keto-6-[6-(4-phenylpiperazino)hexanoyl]-4H-1lambda4,4-be
nzothiazin-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H29N3O3S/c28-22(19-10-11-23-21(17-19)25-24(29)
18-31(23)30)9-5-2-6-12-26-13-15-27(16-14-26)20-7-3-1-4-8-20/h1,3-4,7-8,10-11,1
7H,2,5-6,9,12-16,18H2,(H,25,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UNIKHHZYRVIVGM-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 { 24, 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 "439.19296297"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H29N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "439.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCN1CCCCCC(=O)C2=CC3=C(C=C2)S(=O)CC(=O)N3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCN1CCCCCC(=O)C2=CC3=C(C=C2)S(=O)CC(=O)N3)C4=CC=CC=C4"
},
{
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 { 889, 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 "439.19296297"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}