PC-Compounds ::= {
{
id {
id cid 55781011
},
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
},
element {
s,
o,
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,
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,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
14,
14,
15,
16,
16,
16,
17,
17,
18,
19,
20,
22,
22,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
17,
20,
12,
16,
13,
29,
19,
21,
10,
19,
36,
21,
26,
45,
18,
20,
10,
11,
14,
31,
32,
13,
33,
13,
15,
15,
34,
35,
21,
37,
38,
18,
24,
25,
22,
23,
23,
39,
40,
27,
41,
28,
42,
30,
43,
44,
28,
46,
47,
48,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 22,
ltop 19,
lbottom 39,
right 23,
rtop 40,
rbottom 20,
parity opposite,
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 112619, 10, -4 },
{ 122619, 10, -4 },
{ 82619, 10, -4 },
{ 122619, 10, -4 },
{ 82619, 10, -4 },
{ 107619, 10, -4 },
{ 46783, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 112619, 10, -4 },
{ 92619, 10, -4 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 77619, 10, -4 },
{ 52619, 10, -4 },
{ 112619, 10, -4 },
{ 67619, 10, -4 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 112619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 127619, 10, -4 },
{ 107619, 10, -4 },
{ 98445, 10, -4 },
{ 91542, 10, -4 },
{ 110719, 10, -4 },
{ 86419, 10, -4 },
{ 94519, 10, -4 },
{ 79519, 10, -4 },
{ 102869, 10, -4 },
{ 102869, 10, -4 },
{ 64519, 10, -4 },
{ 65719, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 117368, 10, -4 },
{ 117368, 10, -4 },
{ 101419, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 132988, 10, -4 },
{ 130719, 10, -4 },
{ 122249, 10, -4 },
{ 102249, 10, -4 },
{ 104519, 10, -4 },
{ 112988, 10, -4 }
},
y {
{ 50679, 10, -4 },
{ -933, 10, -3 },
{ 799, 10, -3 },
{ 42631, 10, -4 },
{ -26651, 10, -4 },
{ 25311, 10, -4 },
{ -35311, 10, -4 },
{ 34584, 10, -4 },
{ 16651, 10, -4 },
{ 25311, 10, -4 },
{ 16651, 10, -4 },
{ -67, 10, -3 },
{ 799, 10, -3 },
{ 799, 10, -3 },
{ -67, 10, -3 },
{ -1799, 10, -3 },
{ 47631, 10, -4 },
{ 37631, 10, -4 },
{ 33971, 10, -4 },
{ 42631, 10, -4 },
{ -26651, 10, -4 },
{ 33971, 10, -4 },
{ 42631, 10, -4 },
{ 52631, 10, -4 },
{ 32631, 10, -4 },
{ -43971, 10, -4 },
{ 47631, 10, -4 },
{ 37631, 10, -4 },
{ 16651, 10, -4 },
{ -52631, 10, -4 },
{ 27431, 10, -4 },
{ 31417, 10, -4 },
{ 2202, 10, -3 },
{ 799, 10, -3 },
{ -6039, 10, -4 },
{ 19942, 10, -4 },
{ -14005, 10, -4 },
{ -21976, 10, -4 },
{ 28602, 10, -4 },
{ 48001, 10, -4 },
{ 58831, 10, -4 },
{ 26431, 10, -4 },
{ -47956, 10, -4 },
{ -39986, 10, -4 },
{ -35311, 10, -4 },
{ 50731, 10, -4 },
{ 34531, 10, -4 },
{ 13551, 10, -4 },
{ 2202, 10, -3 },
{ 19751, 10, -4 },
{ -49531, 10, -4 },
{ -58001, 10, -4 },
{ -55731, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
8,
9,
9,
11,
12,
12,
14,
17,
17,
18,
24,
25,
27
},
aid2 {
17,
20,
18,
20,
11,
14,
13,
13,
15,
15,
18,
24,
25,
27,
28,
28
}
}
}
}
}
},
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 { 603, 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 9
},
{
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 '00000371E07B38004000000000000000000000000001600000003060
0000000000005801F400001E04100000000C0CE1DE0632C7B2C81408AC032572540283F8A0612A
384898BC7EECD80F26A2E4B19F87382AE4D611FAE987B0D0120E20000100000041004000020000
008200000000000000'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 "(E)-3-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxo-
ethoxy]-3-methoxy-phenyl]methyl]prop-2-enamide"
},
{
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 "(E)-3-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxoe
thoxy]-3-methoxyphenyl]methyl]-2-propenamide"
},
{
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 "(E)-3-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethy
lamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]prop-2-enamide"
},
{
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 "(E)-3-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxoe
thoxy]-3-methoxyphenyl]methyl]prop-2-enamide"
},
{
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 "(E)-3-(1,3-benzothiazol-2-yl)-N-[[4-[2-(ethylamino)-2-oxid
anylidene-ethoxy]-3-methoxy-phenyl]methyl]prop-2-enamide"
},
{
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 "(E)-3-(1,3-benzothiazol-2-yl)-N-[4-[2-(ethylamino)-2-keto-
ethoxy]-3-methoxy-benzyl]acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H23N3O4S/c1-3-23-21(27)14-29-17-9-8-15(12-18(1
7)28-2)13-24-20(26)10-11-22-25-16-6-4-5-7-19(16)30-22/h4-12H,3,13-14H2,1-2H3,(
H,23,27)(H,24,26)/b11-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WSVRVNAHNOGHOU-ZHACJKMWSA-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 "425.14092740"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)COC1=C(C=C(C=C1)CNC(=O)C=CC2=NC3=CC=CC=C3S2)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)COC1=C(C=C(C=C1)CNC(=O)/C=C/C2=NC3=CC=CC=C3S2)OC"
},
{
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 { 118, 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 "425.14092740"
}
},
count {
heavy-atom 30,
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
}
}
}