PC-Compounds ::= {
{
id {
id cid 59937725
},
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,
68,
69
},
element {
s,
s,
o,
o,
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,
h,
h,
h,
h,
h
},
charge {
{
aid 5,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
17,
18,
18,
18,
19,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
13,
16,
14,
17,
36,
69,
36,
37,
37,
9,
11,
13,
10,
12,
14,
15,
38,
39,
18,
40,
41,
16,
22,
17,
23,
20,
21,
25,
42,
43,
29,
30,
26,
44,
45,
20,
21,
24,
46,
47,
27,
48,
28,
49,
33,
50,
51,
36,
52,
53,
37,
54,
55,
31,
34,
32,
35,
31,
56,
32,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 1,
lbottom 7,
right 20,
rtop 19,
rbottom 46,
parity same,
type planar
},
planar {
left 19,
ltop 20,
lbottom 24,
right 21,
rtop 47,
rbottom 14,
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,
68,
69
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 87228, 10, -4 },
{ 51406, 10, -4 },
{ 38514, 10, -4 },
{ 140772, 10, -4 },
{ 1372, 10, -2 },
{ 55443, 10, -4 },
{ 101166, 10, -4 },
{ 5855, 10, -3 },
{ 107845, 10, -4 },
{ 45981, 10, -4 },
{ 103258, 10, -4 },
{ 61279, 10, -4 },
{ 91279, 10, -4 },
{ 51871, 10, -4 },
{ 45981, 10, -4 },
{ 94598, 10, -4 },
{ 11763, 10, -3 },
{ 76279, 10, -4 },
{ 71279, 10, -4 },
{ 86279, 10, -4 },
{ 3732, 10, -3 },
{ 111919, 10, -4 },
{ 71279, 10, -4 },
{ 54978, 10, -4 },
{ 124308, 10, -4 },
{ 2866, 10, -3 },
{ 111919, 10, -4 },
{ 3732, 10, -3 },
{ 94598, 10, -4 },
{ 2866, 10, -3 },
{ 103258, 10, -4 },
{ 76279, 10, -4 },
{ 2, 10, 0 },
{ 120579, 10, -4 },
{ 48299, 10, -4 },
{ 134093, 10, -4 },
{ 64019, 10, -4 },
{ 62375, 10, -4 },
{ 110157, 10, -4 },
{ 102581, 10, -4 },
{ 46402, 10, -4 },
{ 48046, 10, -4 },
{ 115317, 10, -4 },
{ 122893, 10, -4 },
{ 74379, 10, -4 },
{ 89379, 10, -4 },
{ 3732, 10, -3 },
{ 117288, 10, -4 },
{ 6653, 10, -3 },
{ 6653, 10, -3 },
{ 60447, 10, -4 },
{ 58803, 10, -4 },
{ 126621, 10, -4 },
{ 119045, 10, -4 },
{ 3732, 10, -3 },
{ 89229, 10, -4 },
{ 23291, 10, -4 },
{ 103258, 10, -4 },
{ 7091, 10, -3 },
{ 79379, 10, -4 },
{ 81648, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 117479, 10, -4 },
{ 125948, 10, -4 },
{ 123679, 10, -4 },
{ 47265, 10, -4 }
},
y {
{ -12044, 10, -4 },
{ -30396, 10, -4 },
{ 47452, 10, -4 },
{ 35884, 10, -4 },
{ -4144, 10, -4 },
{ -21092, 10, -4 },
{ 405, 10, -3 },
{ -22348, 10, -4 },
{ 13555, 10, -4 },
{ -14905, 10, -4 },
{ 1003, 10, -4 },
{ -32066, 10, -4 },
{ -3997, 10, -4 },
{ -21318, 10, -4 },
{ 20998, 10, -4 },
{ -8997, 10, -4 },
{ -37066, 10, -4 },
{ -16967, 10, -4 },
{ -12658, 10, -4 },
{ -3997, 10, -4 },
{ -12658, 10, -4 },
{ 6003, 10, -4 },
{ -37066, 10, -4 },
{ -21318, 10, -4 },
{ 30504, 10, -4 },
{ -9524, 10, -4 },
{ 1003, 10, -4 },
{ -47066, 10, -4 },
{ -13997, 10, -4 },
{ -47066, 10, -4 },
{ -8997, 10, -4 },
{ -52066, 10, -4 },
{ -29978, 10, -4 },
{ 6003, 10, -4 },
{ -52066, 10, -4 },
{ 37947, 10, -4 },
{ -11587, 10, -4 },
{ 10635, 10, -4 },
{ 18434, 10, -4 },
{ -9153, 10, -4 },
{ -11629, 10, -4 },
{ 23918, 10, -4 },
{ 16119, 10, -4 },
{ -2272, 10, -3 },
{ -20244, 10, -4 },
{ 1372, 10, -4 },
{ -7288, 10, -4 },
{ 12203, 10, -4 },
{ -33966, 10, -4 },
{ -17332, 10, -4 },
{ -25303, 10, -4 },
{ 27583, 10, -4 },
{ 35383, 10, -4 },
{ -3772, 10, -4 },
{ -6248, 10, -4 },
{ -20197, 10, -4 },
{ -50166, 10, -4 },
{ -12097, 10, -4 },
{ -58266, 10, -4 },
{ -33078, 10, -4 },
{ -35347, 10, -4 },
{ -26878, 10, -4 },
{ 11372, 10, -4 },
{ 9103, 10, -4 },
{ 633, 10, -4 },
{ -57436, 10, -4 },
{ -55166, 10, -4 },
{ -46697, 10, -4 },
{ 52066, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
8,
8,
11,
11,
12,
12,
16,
17,
22,
23,
27,
28,
29,
30
},
aid2 {
14,
17,
12,
14,
16,
22,
17,
23,
29,
30,
27,
28,
31,
32,
31,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 873, 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 7
},
{
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 10
},
{
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 '00000371F07B3800600000000000000000000000000162C000003060
0000000000005801F400001E04000800000C08C1DE0432C9B30C1208AC0324F24C0083F0A0610A
3848D83D3864980820B2E09191846008648000E8C8073480000E10000040000001002000008000
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 "4-[2-[(E)-2-[(Z)-[3-(3-carboxypropyl)-5-methyl-1,3-benzoth
iazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butano
ate"
},
{
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 "4-[2-[(E)-2-[(Z)-[3-(3-carboxypropyl)-5-methyl-1,3-benzoth
iazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butano
ate"
},
{
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 "4-[2-[(E)-2-[(Z)-[3-(3-carboxypropyl)-5-meth
yl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-i
um-3-yl]butanoate"
},
{
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 "4-[2-[(E)-2-[(Z)-[3-(3-carboxypropyl)-5-methyl-1,3-benzoth
iazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butano
ate"
},
{
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 "4-[5-methyl-2-[(E)-2-[(Z)-[5-methyl-3-(4-oxidanyl-4-oxidan
ylidene-butyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-
3-ium-3-yl]butanoate"
},
{
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 "4-[2-[(E)-2-[(Z)-[3-(3-carboxypropyl)-5-methyl-1,3-benzoth
iazol-2-ylidene]methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]butyra
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/C29H32N2O4S2/c1-4-21(17-26-30(13-5-7-28(32)33)22-
15-19(2)9-11-24(22)36-26)18-27-31(14-6-8-29(34)35)23-16-20(3)10-12-25(23)37-27
/h9-12,15-18H,4-8,13-14H2,1-3H3,(H-,32,33,34,35)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FXTKGNDYACYCAZ-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 { 77, 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 "536.18034985"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H32N2O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "536.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)C)CCCC(=O)[O-])C=C3N(C4=C(S
3)C=CC(=C4)C)CCCC(=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 "CC/C(=C\C1=[N+](C2=C(S1)C=CC(=C2)C)CCCC(=O)[O-])/C=C\3/N(C
4=C(S3)C=CC(=C4)C)CCCC(=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 { 138, 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 "536.18034985"
}
},
count {
heavy-atom 37,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}