PC-Compounds ::= {
{
id {
id cid 54331059
},
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,
61
},
element {
s,
s,
o,
o,
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,
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
},
charge {
{
aid 3,
value -1
},
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
21,
21,
22,
22,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
34,
34,
35
},
aid2 {
19,
23,
20,
24,
33,
33,
19,
21,
25,
20,
22,
26,
8,
9,
10,
36,
11,
37,
38,
12,
39,
40,
15,
16,
13,
41,
42,
14,
43,
44,
15,
17,
16,
18,
45,
46,
19,
47,
20,
48,
23,
27,
24,
29,
28,
30,
33,
49,
50,
51,
52,
53,
31,
54,
32,
55,
34,
56,
35,
57,
32,
58,
59,
35,
60,
61
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 10,
below 36,
parity any,
type tetrahedral
},
planar {
left 14,
ltop 12,
lbottom 16,
right 18,
rtop 20,
rbottom 48,
parity any,
type planar
},
planar {
left 17,
ltop 13,
lbottom 47,
right 19,
rtop 1,
rbottom 5,
parity any,
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,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 49718, 10, -4 },
{ 129772, 10, -4 },
{ 28041, 10, -4 },
{ 2266, 10, -3 },
{ 41671, 10, -4 },
{ 121779, 10, -4 },
{ 8539, 10, -3 },
{ 7673, 10, -3 },
{ 94329, 10, -4 },
{ 8539, 10, -3 },
{ 68069, 10, -4 },
{ 10339, 10, -3 },
{ 68069, 10, -4 },
{ 10339, 10, -3 },
{ 7673, 10, -3 },
{ 94329, 10, -4 },
{ 59409, 10, -4 },
{ 112031, 10, -4 },
{ 50749, 10, -4 },
{ 12071, 10, -3 },
{ 35, 10, -1 },
{ 131505, 10, -4 },
{ 4, 10, 0 },
{ 136472, 10, -4 },
{ 39609, 10, -4 },
{ 114362, 10, -4 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 136538, 10, -4 },
{ 146472, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 30104, 10, -4 },
{ 146538, 10, -4 },
{ 151505, 10, -4 },
{ 85342, 10, -4 },
{ 80715, 10, -4 },
{ 72744, 10, -4 },
{ 98265, 10, -4 },
{ 90283, 10, -4 },
{ 65949, 10, -4 },
{ 61963, 10, -4 },
{ 109498, 10, -4 },
{ 10548, 10, -3 },
{ 7673, 10, -3 },
{ 94258, 10, -4 },
{ 59409, 10, -4 },
{ 112007, 10, -4 },
{ 40482, 10, -4 },
{ 45805, 10, -4 },
{ 11852, 10, -3 },
{ 109763, 10, -4 },
{ 110203, 10, -4 },
{ 219, 10, -2 },
{ 381, 10, -2 },
{ 133459, 10, -4 },
{ 149551, 10, -4 },
{ 138, 10, -2 },
{ 219, 10, -2 },
{ 149659, 10, -4 },
{ 157705, 10, -4 }
},
y {
{ 12931, 10, -4 },
{ -1317, 10, -4 },
{ -23684, 10, -4 },
{ -722, 10, -3 },
{ -1007, 10, -4 },
{ 12652, 10, -4 },
{ 13044, 10, -4 },
{ 18044, 10, -4 },
{ 18391, 10, -4 },
{ 3044, 10, -4 },
{ 13044, 10, -4 },
{ 13252, 10, -4 },
{ 3044, 10, -4 },
{ 2836, 10, -4 },
{ -1956, 10, -4 },
{ -2302, 10, -4 },
{ -1956, 10, -4 },
{ -2197, 10, -4 },
{ 3044, 10, -4 },
{ 2769, 10, -4 },
{ 6363, 10, -4 },
{ 14707, 10, -4 },
{ 15023, 10, -4 },
{ 6028, 10, -4 },
{ -10792, 10, -4 },
{ 1936, 10, -3 },
{ 6363, 10, -4 },
{ 23684, 10, -4 },
{ 23348, 10, -4 },
{ 5989, 10, -4 },
{ 15023, 10, -4 },
{ 23684, 10, -4 },
{ -13899, 10, -4 },
{ 23309, 10, -4 },
{ 1463, 10, -3 },
{ 19244, 10, -4 },
{ 22794, 10, -4 },
{ 22794, 10, -4 },
{ 23181, 10, -4 },
{ 23089, 10, -4 },
{ 1887, 10, -3 },
{ 11968, 10, -4 },
{ 12191, 10, -4 },
{ 19089, 10, -4 },
{ -8156, 10, -4 },
{ -8502, 10, -4 },
{ -8156, 10, -4 },
{ -8397, 10, -4 },
{ -1693, 10, -3 },
{ -10998, 10, -4 },
{ 23958, 10, -4 },
{ 23518, 10, -4 },
{ 14761, 10, -4 },
{ 994, 10, -4 },
{ 29053, 10, -4 },
{ 28729, 10, -4 },
{ 608, 10, -4 },
{ 15023, 10, -4 },
{ 29053, 10, -4 },
{ 28667, 10, -4 },
{ 14606, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
crossed,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
7,
14,
17,
21,
21,
22,
22,
23,
24,
27,
28,
29,
30,
31,
34
},
aid2 {
20,
24,
20,
22,
8,
18,
19,
23,
27,
24,
29,
28,
30,
31,
32,
34,
35,
32,
35
}
}
}
}
}
},
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 { 964, 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 5
},
{
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 0
},
{
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 3
},
{
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 '00000371E07B3000600000000000000000000000000162C000003060
8100000000005881F400001E04000000000D08C1D60432C9B30C1008AC0324F24C0083F0A0610A
3848D83CB864980A20A2E091B1842008608000F8C8071080800E00000000000001000000000000
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 "2-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]
-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylene]-1,3-benzothiazol-3-yl]aceta
te"
},
{
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-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyliden
e]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]a
cetate"
},
{
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-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyliden
e]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzo
thiazol-3-yl]acetate"
},
{
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-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyliden
e]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]a
cetate"
},
{
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-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyliden
e]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]e
thanoate"
},
{
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-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]
-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylene]-1,3-benzothiazol-3-yl]aceta
te"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H26N2O2S2/c1-30-23-6-2-4-8-25(23)34-27(30)16-1
9-10-12-21-13-11-20(15-22(21)14-19)17-28-31(18-29(32)33)24-7-3-5-9-26(24)35-28
/h2-9,14-17,21H,10-13,18H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SYJNFRVMOVRJOG-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 { 74, 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 "498.14357042"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H26N2O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "498.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[N+]1=C(SC2=CC=CC=C21)C=C3CCC4CCC(=CC4=C3)C=C5N(C6=CC=CC=
C6S5)CC(=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[N+]1=C(SC2=CC=CC=C21)C=C3CCC4CCC(=CC4=C3)C=C5N(C6=CC=CC=
C6S5)CC(=O)[O-]"
},
{
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 { 101, 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 "498.14357042"
}
},
count {
heavy-atom 35,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 0,
bond-chiral-undef 2,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}