PC-Compounds ::= {
{
id {
id cid 54331060
},
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,
62
},
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,
h
},
charge {
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
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,
24,
24,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
34,
34,
35
},
aid2 {
19,
23,
20,
25,
33,
62,
33,
19,
21,
24,
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,
25,
29,
28,
33,
49,
50,
30,
51,
52,
53,
31,
54,
32,
55,
34,
56,
35,
57,
32,
58,
59,
35,
60,
61
},
order {
single,
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,
single,
single,
single,
double,
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,
62
},
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 },
{ 39609, 10, -4 },
{ 136472, 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 },
{ 22148, 10, -4 }
},
y {
{ 13894, 10, -4 },
{ -354, 10, -4 },
{ -22721, 10, -4 },
{ -6257, 10, -4 },
{ -44, 10, -4 },
{ 13616, 10, -4 },
{ 14007, 10, -4 },
{ 19007, 10, -4 },
{ 19354, 10, -4 },
{ 4007, 10, -4 },
{ 14007, 10, -4 },
{ 14215, 10, -4 },
{ 4007, 10, -4 },
{ 3799, 10, -4 },
{ -993, 10, -4 },
{ -1339, 10, -4 },
{ -993, 10, -4 },
{ -1234, 10, -4 },
{ 4007, 10, -4 },
{ 3732, 10, -4 },
{ 7326, 10, -4 },
{ 1567, 10, -3 },
{ 15986, 10, -4 },
{ -9829, 10, -4 },
{ 6991, 10, -4 },
{ 20323, 10, -4 },
{ 7326, 10, -4 },
{ 24647, 10, -4 },
{ 24311, 10, -4 },
{ 6952, 10, -4 },
{ 15986, 10, -4 },
{ 24647, 10, -4 },
{ -12936, 10, -4 },
{ 24272, 10, -4 },
{ 15593, 10, -4 },
{ 20207, 10, -4 },
{ 23757, 10, -4 },
{ 23757, 10, -4 },
{ 24144, 10, -4 },
{ 24052, 10, -4 },
{ 19833, 10, -4 },
{ 12931, 10, -4 },
{ 13154, 10, -4 },
{ 20052, 10, -4 },
{ -7193, 10, -4 },
{ -7539, 10, -4 },
{ -7193, 10, -4 },
{ -7434, 10, -4 },
{ -15967, 10, -4 },
{ -10035, 10, -4 },
{ 24921, 10, -4 },
{ 24481, 10, -4 },
{ 15724, 10, -4 },
{ 1957, 10, -4 },
{ 30016, 10, -4 },
{ 29692, 10, -4 },
{ 1571, 10, -4 },
{ 15986, 10, -4 },
{ 30016, 10, -4 },
{ 2963, 10, -3 },
{ 15569, 10, -4 },
{ -24647, 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,
25,
27,
28,
29,
30,
31,
34
},
aid2 {
20,
25,
20,
22,
8,
18,
19,
23,
27,
25,
29,
28,
30,
31,
32,
34,
35,
32,
35
}
}
}
}
}
},
charge 1,
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 { 97, 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 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 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 '00000371E07B3000600000000000000000000000000162C000003060
8100000000005881F400001E04000800000D08C1D60432C9B30C1208AC0324F24C0083F0A0610A
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]aceti
c 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 "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
cetic 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 "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]acetic 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 "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
cetic 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 "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
thanoic 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 "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]aceti
c 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/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/p+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SYJNFRVMOVRJOG-UHFFFAOYSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 68, 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 "499.15139546"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H27N2O2S2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "499.7"
},
{
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 { 98, 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 "499.15139546"
}
},
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
}
}
}