PC-Compounds ::= {
{
id {
id cid 59890215
},
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 {
cl,
cl,
s,
s,
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 5,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
29,
29,
29,
30,
31,
32,
32,
32,
33,
34,
35,
35,
35
},
aid2 {
27,
30,
9,
11,
10,
18,
7,
8,
9,
10,
13,
16,
15,
36,
37,
11,
20,
14,
17,
21,
14,
17,
19,
18,
22,
38,
23,
24,
26,
39,
40,
41,
25,
29,
42,
43,
27,
44,
28,
45,
30,
46,
33,
47,
34,
48,
31,
49,
50,
51,
52,
28,
53,
54,
55,
56,
31,
57,
33,
34,
35,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 4,
lbottom 6,
right 17,
rtop 12,
rbottom 41,
parity same,
type planar
},
planar {
left 12,
ltop 17,
lbottom 19,
right 14,
rtop 9,
rbottom 38,
parity same,
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 {
{ 2, 10, 0 },
{ 88258, 10, -4 },
{ 55443, 10, -4 },
{ 86166, 10, -4 },
{ 55443, 10, -4 },
{ 72228, 10, -4 },
{ 5855, 10, -3 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 76279, 10, -4 },
{ 45981, 10, -4 },
{ 76279, 10, -4 },
{ 79598, 10, -4 },
{ 71279, 10, -4 },
{ 68335, 10, -4 },
{ 62443, 10, -4 },
{ 71279, 10, -4 },
{ 88258, 10, -4 },
{ 86279, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 79598, 10, -4 },
{ 71441, 10, -4 },
{ 75013, 10, -4 },
{ 96919, 10, -4 },
{ 59336, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 91279, 10, -4 },
{ 88258, 10, -4 },
{ 96919, 10, -4 },
{ 87905, 10, -4 },
{ 81226, 10, -4 },
{ 84798, 10, -4 },
{ 9769, 10, -3 },
{ 58344, 10, -4 },
{ 52411, 10, -4 },
{ 74379, 10, -4 },
{ 62237, 10, -4 },
{ 56305, 10, -4 },
{ 65079, 10, -4 },
{ 85202, 10, -4 },
{ 92105, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 74229, 10, -4 },
{ 67301, 10, -4 },
{ 73087, 10, -4 },
{ 102288, 10, -4 },
{ 53443, 10, -4 },
{ 5741, 10, -3 },
{ 6523, 10, -3 },
{ 23291, 10, -4 },
{ 96648, 10, -4 },
{ 94379, 10, -4 },
{ 8591, 10, -3 },
{ 102288, 10, -4 },
{ 83152, 10, -4 },
{ 88939, 10, -4 },
{ 98968, 10, -4 },
{ 103757, 10, -4 },
{ 96411, 10, -4 }
},
y {
{ 27774, 10, -4 },
{ -48956, 10, -4 },
{ 9726, 10, -4 },
{ -9238, 10, -4 },
{ 25821, 10, -4 },
{ -17285, 10, -4 },
{ 35326, 10, -4 },
{ 22774, 10, -4 },
{ 17774, 10, -4 },
{ -8207, 10, -4 },
{ 12774, 10, -4 },
{ 9113, 10, -4 },
{ -23956, 10, -4 },
{ 17774, 10, -4 },
{ 37388, 10, -4 },
{ -19347, 10, -4 },
{ 453, 10, -4 },
{ -18956, 10, -4 },
{ 9113, 10, -4 },
{ 27774, 10, -4 },
{ 7774, 10, -4 },
{ -33956, 10, -4 },
{ 46894, 10, -4 },
{ 29945, 10, -4 },
{ -23956, 10, -4 },
{ -28852, 10, -4 },
{ 22774, 10, -4 },
{ 12774, 10, -4 },
{ 17774, 10, -4 },
{ -38956, 10, -4 },
{ -33956, 10, -4 },
{ 41513, 10, -4 },
{ 48956, 10, -4 },
{ 32008, 10, -4 },
{ 43575, 10, -4 },
{ 41523, 10, -4 },
{ 362, 10, -2 },
{ 23143, 10, -4 },
{ -1315, 10, -3 },
{ -18474, 10, -4 },
{ 453, 10, -4 },
{ 3008, 10, -4 },
{ 6993, 10, -4 },
{ 33974, 10, -4 },
{ 1574, 10, -4 },
{ -37056, 10, -4 },
{ 51508, 10, -4 },
{ 24052, 10, -4 },
{ -20856, 10, -4 },
{ -26926, 10, -4 },
{ -34746, 10, -4 },
{ -30778, 10, -4 },
{ 9674, 10, -4 },
{ 14674, 10, -4 },
{ 23143, 10, -4 },
{ 20874, 10, -4 },
{ -37056, 10, -4 },
{ 54849, 10, -4 },
{ 27393, 10, -4 },
{ 37508, 10, -4 },
{ 44854, 10, -4 },
{ 49642, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
8,
8,
11,
13,
13,
15,
15,
18,
20,
21,
22,
23,
24,
25,
27,
30,
32,
32
},
aid2 {
9,
11,
8,
9,
11,
20,
21,
18,
22,
23,
24,
25,
27,
28,
30,
33,
34,
31,
28,
31,
33,
34
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 781, 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 3
},
{
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 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 '00000371E07B0000660000000000000000000000000162C000003060
C000000000005801F400001C06000000000C0AC15E2432C1B30C1008A4032462440083F0A0610F
3848D83C3866980820A2E19391842008608000E8C8071080000E40020000020001008004000004
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 "5-chloro-2-[(Z)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-
2-ylidene)methyl]but-1-enyl]-3-(p-tolylmethyl)-1,3-benzothiazol-3-ium"
},
{
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 "5-chloro-2-[(Z)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-
2-ylidene)methyl]but-1-enyl]-3-[(4-methylphenyl)methyl]-1,3-benzothiazol-3-ium"
},
{
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 "5-chloro-2-[(Z)-2-[(Z)-(5-chloro-3-ethyl-1,3
-benzothiazol-2-ylidene)methyl]but-1-enyl]-3-[(4-methylphenyl)methyl]-1,3-benz
othiazol-3-ium"
},
{
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 "5-chloro-2-[(Z)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-
2-ylidene)methyl]but-1-enyl]-3-[(4-methylphenyl)methyl]-1,3-benzothiazol-3-ium"
},
{
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 "5-chloranyl-2-[(Z)-2-[(Z)-(5-chloranyl-3-ethyl-1,3-benzoth
iazol-2-ylidene)methyl]but-1-enyl]-3-[(4-methylphenyl)methyl]-1,3-benzothiazol
-3-ium"
},
{
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 "5-chloro-2-[(Z)-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-
2-ylidene)methyl]but-1-enyl]-3-(4-methylbenzyl)-1,3-benzothiazol-3-ium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H27Cl2N2S2/c1-4-20(14-28-32(5-2)24-16-22(30)10
-12-26(24)34-28)15-29-33(18-21-8-6-19(3)7-9-21)25-17-23(31)11-13-27(25)35-29/h
6-17H,4-5,18H2,1-3H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KMNLQGQEFATACG-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 { 103, 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 "537.0992716"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H27Cl2N2S2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "538.6"
},
{
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)Cl)CC3=CC=C(C=C3)C)C=C4N(C5
=C(S4)C=CC(=C5)Cl)CC"
},
{
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)Cl)CC3=CC=C(C=C3)C)/C=C\4
/N(C5=C(S4)C=CC(=C5)Cl)CC"
},
{
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 { 607, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "537.0992716"
}
},
count {
heavy-atom 35,
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
}
}
}