PC-Compounds ::= {
{
id {
id cid 68418946
},
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
},
element {
i,
s,
n,
n,
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
},
charge {
{
aid 1,
value -1
},
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
9,
12,
7,
9,
10,
21,
24,
25,
6,
8,
11,
26,
7,
27,
28,
29,
30,
9,
13,
12,
14,
31,
32,
33,
16,
15,
34,
17,
35,
19,
20,
18,
36,
18,
37,
38,
22,
39,
23,
40,
22,
23,
41,
42,
43,
44,
45,
46,
47,
48
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 11,
below 26,
parity any,
type tetrahedral
},
planar {
left 8,
ltop 5,
lbottom 9,
right 13,
rtop 15,
rbottom 34,
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
},
conformers {
{
x {
{ 48922, 10, -4 },
{ 31333, 10, -4 },
{ 36333, 10, -4 },
{ 91584, 10, -4 },
{ 56607, 10, -4 },
{ 53388, 10, -4 },
{ 43183, 10, -4 },
{ 49577, 10, -4 },
{ 39423, 10, -4 },
{ 26333, 10, -4 },
{ 6638, 10, -3 },
{ 23243, 10, -4 },
{ 52557, 10, -4 },
{ 19483, 10, -4 },
{ 62314, 10, -4 },
{ 13089, 10, -4 },
{ 9278, 10, -4 },
{ 606, 10, -3 },
{ 65294, 10, -4 },
{ 69091, 10, -4 },
{ 81828, 10, -4 },
{ 75051, 10, -4 },
{ 78848, 10, -4 },
{ 94564, 10, -4 },
{ 98361, 10, -4 },
{ 58488, 10, -4 },
{ 53572, 10, -4 },
{ 59525, 10, -4 },
{ 37883, 10, -4 },
{ 45446, 10, -4 },
{ 67692, 10, -4 },
{ 7244, 10, -3 },
{ 65068, 10, -4 },
{ 48356, 10, -4 },
{ 21467, 10, -4 },
{ 11241, 10, -4 },
{ 5148, 10, -4 },
{ 0, 10, 0 },
{ 61092, 10, -4 },
{ 67243, 10, -4 },
{ 76898, 10, -4 },
{ 83049, 10, -4 },
{ 100483, 10, -4 },
{ 96412, 10, -4 },
{ 88646, 10, -4 },
{ 93802, 10, -4 },
{ 102563, 10, -4 },
{ 10292, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 54495, 10, -4 },
{ 39107, 10, -4 },
{ 69254, 10, -4 },
{ 43253, 10, -4 },
{ 33346, 10, -4 },
{ 3126, 10, -3 },
{ 5094, 10, -3 },
{ 48617, 10, -4 },
{ 39107, 10, -4 },
{ 4537, 10, -3 },
{ 48617, 10, -4 },
{ 60486, 10, -4 },
{ 3126, 10, -3 },
{ 62678, 10, -4 },
{ 5094, 10, -3 },
{ 33346, 10, -4 },
{ 43253, 10, -4 },
{ 72223, 10, -4 },
{ 55324, 10, -4 },
{ 67062, 10, -4 },
{ 74415, 10, -4 },
{ 57516, 10, -4 },
{ 788, 10, -2 },
{ 619, 10, -2 },
{ 49161, 10, -4 },
{ 27149, 10, -4 },
{ 32468, 10, -4 },
{ 28042, 10, -4 },
{ 25487, 10, -4 },
{ 3931, 10, -3 },
{ 46682, 10, -4 },
{ 51429, 10, -4 },
{ 65045, 10, -4 },
{ 25386, 10, -4 },
{ 56858, 10, -4 },
{ 28723, 10, -4 },
{ 44566, 10, -4 },
{ 76782, 10, -4 },
{ 49406, 10, -4 },
{ 80334, 10, -4 },
{ 52957, 10, -4 },
{ 76952, 10, -4 },
{ 84718, 10, -4 },
{ 80647, 10, -4 },
{ 57699, 10, -4 },
{ 57341, 10, -4 },
{ 66102, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
5,
8,
10,
10,
12,
14,
15,
15,
16,
17,
19,
20,
21,
21
},
aid2 {
9,
12,
9,
10,
11,
13,
12,
14,
16,
17,
19,
20,
18,
18,
22,
23,
22,
23
}
}
}
}
}
},
charge 0,
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 { 467, 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 2
},
{
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 '00000371E07B00004002000000000000000000000001600000003C60
8000000000005801F400001C04000000000D08C15E0432C1B30C1008A4032462440083F0A0610A
3848D83C3864980820A2E09191842008608000E8C8071080000E08000000000001001000000000
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 "N,N-dimethyl-4-[(3-methyl-2,3-dihydro-1H-pyrido[2,1-b][1,3
]benzothiazol-10-ium-4-ylidene)methyl]aniline;iodide"
},
{
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 "N,N-dimethyl-4-[(3-methyl-2,3-dihydro-1H-pyrido[2,1-b][1,3
]benzothiazol-10-ium-4-ylidene)methyl]aniline;iodide"
},
{
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 "N,N-dimethyl-4-[(3-methyl-2,3-dihydro-1H<
/I>-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)methyl]aniline;iodide"
},
{
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 "N,N-dimethyl-4-[(3-methyl-2,3-dihydro-1H-pyrido[2,1-b][1,3
]benzothiazol-10-ium-4-ylidene)methyl]aniline;iodide"
},
{
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 "N,N-dimethyl-4-[(3-methyl-2,3-dihydro-1H-pyrido[2,1-b][1,3
]benzothiazol-10-ium-4-ylidene)methyl]aniline;iodide"
},
{
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 "dimethyl-[4-[(3-methyl-2,3-dihydro-1H-pyrido[2,1-b][1,3]be
nzothiazol-10-ium-4-ylidene)methyl]phenyl]amine;iodide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H23N2S.HI/c1-15-12-13-23-19-6-4-5-7-20(19)24-2
1(23)18(15)14-16-8-10-17(11-9-16)22(2)3;/h4-11,14-15H,12-13H2,1-3H3;1H/q+1;/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KGUIGJYIKRJYQK-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.06267"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23IN2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "462.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC[N+]2=C(C1=CC3=CC=C(C=C3)N(C)C)SC4=CC=CC=C42.[I-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC[N+]2=C(C1=CC3=CC=C(C=C3)N(C)C)SC4=CC=CC=C42.[I-]"
},
{
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 "462.06267"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}