PC-Compounds ::= {
{
id {
id cid 59931814
},
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,
63,
64,
65,
66,
67
},
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,
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,
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,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
17,
21,
24,
30,
36,
67,
36,
17,
18,
20,
24,
27,
31,
8,
9,
10,
11,
12,
37,
38,
13,
39,
40,
41,
42,
43,
44,
45,
46,
14,
15,
14,
16,
47,
17,
48,
19,
49,
21,
23,
22,
50,
26,
51,
52,
25,
24,
53,
28,
54,
29,
55,
56,
57,
58,
30,
32,
29,
59,
60,
33,
36,
61,
62,
34,
63,
35,
64,
35,
65,
66
},
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,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 13,
ltop 9,
lbottom 14,
right 16,
rtop 19,
rbottom 49,
parity same,
type planar
},
planar {
left 15,
ltop 12,
lbottom 48,
right 17,
rtop 1,
rbottom 5,
parity any,
type planar
},
planar {
left 19,
ltop 16,
lbottom 50,
right 22,
rtop 53,
rbottom 24,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 108568, 10, -4 },
{ 46783, 10, -4 },
{ 46318, 10, -4 },
{ 33426, 10, -4 },
{ 122506, 10, -4 },
{ 46783, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 73958, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 107619, 10, -4 },
{ 77619, 10, -4 },
{ 112619, 10, -4 },
{ 124598, 10, -4 },
{ 67619, 10, -4 },
{ 129184, 10, -4 },
{ 115938, 10, -4 },
{ 62619, 10, -4 },
{ 133258, 10, -4 },
{ 52619, 10, -4 },
{ 115938, 10, -4 },
{ 13897, 10, -3 },
{ 3732, 10, -3 },
{ 133258, 10, -4 },
{ 124598, 10, -4 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 43211, 10, -4 },
{ 91542, 10, -4 },
{ 98445, 10, -4 },
{ 72869, 10, -4 },
{ 72869, 10, -4 },
{ 76419, 10, -4 },
{ 82619, 10, -4 },
{ 88819, 10, -4 },
{ 70858, 10, -4 },
{ 68589, 10, -4 },
{ 77058, 10, -4 },
{ 95719, 10, -4 },
{ 110719, 10, -4 },
{ 80719, 10, -4 },
{ 64519, 10, -4 },
{ 131497, 10, -4 },
{ 123921, 10, -4 },
{ 65719, 10, -4 },
{ 138628, 10, -4 },
{ 110568, 10, -4 },
{ 137691, 10, -4 },
{ 145036, 10, -4 },
{ 140248, 10, -4 },
{ 138628, 10, -4 },
{ 124598, 10, -4 },
{ 55359, 10, -4 },
{ 53715, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 42177, 10, -4 }
},
y {
{ -30582, 10, -4 },
{ 509, 10, -3 },
{ 47638, 10, -4 },
{ 3607, 10, -3 },
{ -22534, 10, -4 },
{ 21184, 10, -4 },
{ -21504, 10, -4 },
{ -21504, 10, -4 },
{ -12844, 10, -4 },
{ -31504, 10, -4 },
{ -26504, 10, -4 },
{ -12844, 10, -4 },
{ -4183, 10, -4 },
{ -4183, 10, -4 },
{ -12844, 10, -4 },
{ 4477, 10, -4 },
{ -21504, 10, -4 },
{ -32253, 10, -4 },
{ 4477, 10, -4 },
{ -15091, 10, -4 },
{ -37253, 10, -4 },
{ 13137, 10, -4 },
{ -37253, 10, -4 },
{ 13137, 10, -4 },
{ -47253, 10, -4 },
{ -17154, 10, -4 },
{ 18137, 10, -4 },
{ -47253, 10, -4 },
{ -52253, 10, -4 },
{ 8137, 10, -4 },
{ 3069, 10, -3 },
{ 23137, 10, -4 },
{ 3137, 10, -4 },
{ 18137, 10, -4 },
{ 8137, 10, -4 },
{ 38133, 10, -4 },
{ -2761, 10, -3 },
{ -23624, 10, -4 },
{ -8858, 10, -4 },
{ -16829, 10, -4 },
{ -31504, 10, -4 },
{ -37704, 10, -4 },
{ -31504, 10, -4 },
{ -21134, 10, -4 },
{ -29604, 10, -4 },
{ -31873, 10, -4 },
{ 1186, 10, -4 },
{ -7474, 10, -4 },
{ 9846, 10, -4 },
{ -892, 10, -4 },
{ -9339, 10, -4 },
{ -11815, 10, -4 },
{ 18506, 10, -4 },
{ -34153, 10, -4 },
{ -50353, 10, -4 },
{ -2322, 10, -3 },
{ -18432, 10, -4 },
{ -11087, 10, -4 },
{ -50353, 10, -4 },
{ -58453, 10, -4 },
{ 27769, 10, -4 },
{ 35569, 10, -4 },
{ 29337, 10, -4 },
{ -3063, 10, -4 },
{ 21237, 10, -4 },
{ 5037, 10, -4 },
{ 52253, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
6,
15,
18,
18,
21,
23,
25,
27,
27,
28,
30,
32,
33,
34
},
aid2 {
24,
30,
24,
27,
17,
21,
23,
25,
28,
29,
30,
32,
29,
33,
34,
35,
35
}
}
}
}
}
},
charge 1,
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 { 953, 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 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 6
},
{
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
8000000000005801F400001E04000800000E08C1D60432C9B30C1208AC0324F24C0083F0A0610A
3848D83CB864980A20A2E091B1842008608000F8C8071080000F00000000000001000000000000
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-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)met
hyl]-5,5-dimethyl-cyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-
3-yl]acetic 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-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)met
hyl]-5,5-dimethyl-1-cyclohex-2-enylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3
-yl]acetic 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-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol
-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzot
hiazol-3-ium-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-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)met
hyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3
-yl]acetic 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-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)met
hyl]-5,5-dimethyl-cyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-
3-yl]ethanoic 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-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)met
hyl]-5,5-dimethyl-cyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-
3-yl]acetic 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/C30H30N2O2S2/c1-4-31-23-11-5-7-13-25(23)36-28(31)
17-22-16-21(18-30(2,3)19-22)10-9-15-27-32(20-29(33)34)24-12-6-8-14-26(24)35-27
/h5-17H,4,18-20H2,1-3H3/p+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KJCDGNONHVZPPQ-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 { 78, 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 "515.18269558"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H31N2O2S2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "515.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C2=CC=CC=C2SC1=CC3=CC(=CC=CC4=[N+](C5=CC=CC=C5S4)CC(=O
)O)CC(C3)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C2=CC=CC=C2SC1=CC3=C/C(=C/C=C/C4=[N+](C5=CC=CC=C5S4)CC
(=O)O)/CC(C3)(C)C"
},
{
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 "515.18269558"
}
},
count {
heavy-atom 36,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 2,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}