PC-Compounds ::= {
{
id {
id cid 51120147
},
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
},
element {
s,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
15,
15,
16,
16,
18,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
25,
25,
26
},
aid2 {
17,
20,
8,
10,
11,
12,
24,
43,
24,
17,
21,
10,
11,
27,
28,
9,
12,
14,
15,
29,
30,
31,
32,
16,
14,
17,
18,
33,
19,
34,
19,
35,
24,
36,
37,
38,
21,
22,
23,
25,
39,
26,
40,
26,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 13,
ltop 17,
lbottom 18,
right 14,
rtop 9,
rbottom 33,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 7708, 10, -3 },
{ 34088, 10, -4 },
{ 34088, 10, -4 },
{ 50383, 10, -4 },
{ 41897, 10, -4 },
{ 69194, 10, -4 },
{ 2, 10, 0 },
{ 41906, 10, -4 },
{ 50846, 10, -4 },
{ 24339, 10, -4 },
{ 24339, 10, -4 },
{ 41906, 10, -4 },
{ 59332, 10, -4 },
{ 5073, 10, -3 },
{ 59906, 10, -4 },
{ 50846, 10, -4 },
{ 6805, 10, -3 },
{ 59216, 10, -4 },
{ 59906, 10, -4 },
{ 83836, 10, -4 },
{ 78936, 10, -4 },
{ 93835, 10, -4 },
{ 84036, 10, -4 },
{ 50499, 10, -4 },
{ 98935, 10, -4 },
{ 94035, 10, -4 },
{ 15153, 10, -4 },
{ 15153, 10, -4 },
{ 24339, 10, -4 },
{ 18294, 10, -4 },
{ 18294, 10, -4 },
{ 24339, 10, -4 },
{ 45325, 10, -4 },
{ 65264, 10, -4 },
{ 50774, 10, -4 },
{ 65334, 10, -4 },
{ 6127, 10, -3 },
{ 65264, 10, -4 },
{ 96873, 10, -4 },
{ 80998, 10, -4 },
{ 105134, 10, -4 },
{ 97197, 10, -4 },
{ 44978, 10, -4 }
},
y {
{ 3629, 10, -4 },
{ -9838, 10, -4 },
{ -32308, 10, -4 },
{ 29271, 10, -4 },
{ 14171, 10, -4 },
{ -10402, 10, -4 },
{ -21073, 10, -4 },
{ -16073, 10, -4 },
{ -10727, 10, -4 },
{ -12064, 10, -4 },
{ -30083, 10, -4 },
{ -26073, 10, -4 },
{ 4372, 10, -4 },
{ -727, 10, -4 },
{ -15865, 10, -4 },
{ -3142, 10, -3 },
{ -527, 10, -4 },
{ 14372, 10, -4 },
{ -26282, 10, -4 },
{ -3664, 10, -4 },
{ -12381, 10, -4 },
{ -3548, 10, -4 },
{ -20983, 10, -4 },
{ 19271, 10, -4 },
{ -1215, 10, -3 },
{ -20868, 10, -4 },
{ -17208, 10, -4 },
{ -24939, 10, -4 },
{ -5864, 10, -4 },
{ -10684, 10, -4 },
{ -31463, 10, -4 },
{ -36283, 10, -4 },
{ 231, 10, -3 },
{ -12744, 10, -4 },
{ -3762, 10, -3 },
{ 13366, 10, -4 },
{ 20222, 10, -4 },
{ -29402, 10, -4 },
{ 1857, 10, -4 },
{ -26388, 10, -4 },
{ -12078, 10, -4 },
{ -26201, 10, -4 },
{ 32308, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
8,
8,
9,
12,
15,
16,
20,
20,
21,
22,
23,
25
},
aid2 {
17,
20,
17,
21,
9,
12,
15,
16,
19,
19,
21,
22,
23,
25,
26,
26
}
}
}
}
}
},
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 { 54, 10, 1 }
},
{
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 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 '00000371E07A38004000000000000000000000000001600000003060
0000048000005801F400001E04000800000C0CA1DE0230CFB2081608AC0324F24C0083F8A0612A
3848983D36EC980D26B2E4B19B86782AE5C011EAE807B4C0300E00000100000841000000020000
108200000000000000'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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzod
ioxepin-6-yl)but-3-enoic acid"
},
{
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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzod
ioxepin-6-yl)-3-butenoic acid"
},
{
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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H<
/I>-1,5-benzodioxepin-6-yl)but-3-enoic acid"
},
{
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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzod
ioxepin-6-yl)but-3-enoic acid"
},
{
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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzod
ioxepin-6-yl)but-3-enoic acid"
},
{
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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzod
ioxepin-6-yl)but-3-enoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H17NO4S/c22-18(23)12-14(20-21-15-6-1-2-8-17(15
)26-20)11-13-5-3-7-16-19(13)25-10-4-9-24-16/h1-3,5-8,11H,4,9-10,12H2,(H,22,23)
/b14-11-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DLMMKYFTTDAUJP-KAMYIIQDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "367.08782920"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H17NO4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COC2=CC=CC(=C2OC1)C=C(CC(=O)O)C3=NC4=CC=CC=C4S3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COC2=CC=CC(=C2OC1)/C=C(/CC(=O)O)\C3=NC4=CC=CC=C4S3"
},
{
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 { 969, 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 "367.08782920"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}