PC-Compounds ::= {
{
id {
id cid 53745560
},
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
},
element {
cl,
s,
n,
n,
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
},
charge {
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
15,
6,
7,
5,
6,
9,
13,
21,
22,
7,
8,
10,
11,
15,
23,
24,
25,
26,
14,
27,
16,
28,
14,
17,
18,
19,
20,
29,
16,
30,
19,
31,
20,
32,
33,
34,
35,
36,
37,
38,
39,
40
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 6,
lbottom 27,
right 14,
rtop 12,
rbottom 29,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 116279, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 5855, 10, -3 },
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 86279, 10, -4 },
{ 106279, 10, -4 },
{ 76279, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 91279, 10, -4 },
{ 91279, 10, -4 },
{ 101279, 10, -4 },
{ 101279, 10, -4 },
{ 121279, 10, -4 },
{ 121279, 10, -4 },
{ 3732, 10, -3 },
{ 64443, 10, -4 },
{ 60476, 10, -4 },
{ 52656, 10, -4 },
{ 74379, 10, -4 },
{ 3732, 10, -3 },
{ 73179, 10, -4 },
{ 23291, 10, -4 },
{ 88179, 10, -4 },
{ 88179, 10, -4 },
{ 104379, 10, -4 },
{ 104379, 10, -4 },
{ 11591, 10, -3 },
{ 124379, 10, -4 },
{ 126648, 10, -4 },
{ 126648, 10, -4 },
{ 124379, 10, -4 },
{ 11591, 10, -3 }
},
y {
{ 9884, 10, -4 },
{ -8163, 10, -4 },
{ 7931, 10, -4 },
{ -8776, 10, -4 },
{ 4884, 10, -4 },
{ -116, 10, -4 },
{ -5116, 10, -4 },
{ 9884, 10, -4 },
{ 17436, 10, -4 },
{ -116, 10, -4 },
{ -10116, 10, -4 },
{ -8776, 10, -4 },
{ -8776, 10, -4 },
{ -8776, 10, -4 },
{ 4884, 10, -4 },
{ -5116, 10, -4 },
{ -17436, 10, -4 },
{ -116, 10, -4 },
{ -17436, 10, -4 },
{ -116, 10, -4 },
{ -17436, 10, -4 },
{ -116, 10, -4 },
{ 16084, 10, -4 },
{ 1551, 10, -3 },
{ 2333, 10, -3 },
{ 19363, 10, -4 },
{ 5253, 10, -4 },
{ -16316, 10, -4 },
{ -14146, 10, -4 },
{ -8216, 10, -4 },
{ -22806, 10, -4 },
{ 5253, 10, -4 },
{ -22806, 10, -4 },
{ 5253, 10, -4 },
{ -20537, 10, -4 },
{ -22806, 10, -4 },
{ -14336, 10, -4 },
{ -3216, 10, -4 },
{ 5253, 10, -4 },
{ 2984, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
5,
5,
7,
8,
10,
11,
12,
12,
13,
13,
15,
17,
18
},
aid2 {
6,
7,
5,
6,
7,
8,
11,
15,
14,
16,
17,
18,
19,
20,
16,
19,
20
}
}
}
}
}
},
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 { 393, 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 2
},
{
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 '00000371E07B00004400000000000000000000000001600000003060
0000000000005801F400001C06000000000C0A815E2432C1B30C1008A4032462440083F0A0610F
3848D83C3866980820A2E19391842008608000E8C8071080000E08020000020001001004000004
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-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)vinyl]
-N,N-dimethyl-aniline"
},
{
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-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)etheny
l]-N,N-dimethylaniline"
},
{
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-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)etheny
l]-N,N-dimethylaniline"
},
{
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-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)etheny
l]-N,N-dimethylaniline"
},
{
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-[2-(5-chloranyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)eth
enyl]-N,N-dimethyl-aniline"
},
{
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-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)vinyl
]phenyl]-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H18ClN2S/c1-20(2)15-8-4-13(5-9-15)6-11-18-21(3
)16-12-14(19)7-10-17(16)22-18/h4-12H,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 "CXPCPMDPSKIGQY-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 { 56, 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 "329.0879225"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H18ClN2S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "329.9"
},
{
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=C1C=C(C=C2)Cl)C=CC3=CC=C(C=C3)N(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 "C[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=C(C=C3)N(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 { 354, 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 "329.0879225"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}