PC-Compounds ::= {
{
id {
id cid 10436340
},
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,
70,
71,
72,
73,
74
},
element {
s,
n,
n,
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,
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,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
32,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
21,
29,
6,
7,
8,
6,
10,
16,
14,
27,
28,
21,
26,
32,
11,
9,
38,
39,
15,
40,
41,
14,
42,
43,
12,
17,
13,
44,
13,
19,
18,
45,
46,
20,
47,
48,
24,
25,
22,
49,
21,
50,
23,
51,
52,
53,
54,
23,
55,
56,
30,
57,
31,
58,
29,
34,
59,
60,
61,
62,
63,
64,
35,
33,
65,
33,
66,
67,
68,
69,
70,
36,
71,
37,
72,
37,
73,
74
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 18,
ltop 13,
lbottom 50,
right 21,
rtop 5,
rbottom 1,
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,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 56351, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 98622, 10, -4 },
{ 64398, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 71069, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 66069, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 66461, 10, -4 },
{ 4666, 10, -3 },
{ 81069, 10, -4 },
{ 71069, 10, -4 },
{ 86069, 10, -4 },
{ 81069, 10, -4 },
{ 76626, 10, -4 },
{ 68656, 10, -4 },
{ 57875, 10, -4 },
{ 6186, 10, -3 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 6069, 10, -3 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 29132, 10, -4 },
{ 41291, 10, -4 },
{ 29132, 10, -4 },
{ 66441, 10, -4 },
{ 72641, 10, -4 },
{ 78841, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 32631, 10, -4 },
{ 6069, 10, -3 },
{ 110382, 10, -4 },
{ 112651, 10, -4 },
{ 104182, 10, -4 },
{ 92422, 10, -4 },
{ 98622, 10, -4 },
{ 104822, 10, -4 },
{ 32631, 10, -4 },
{ 6069, 10, -3 },
{ 60394, 10, -4 },
{ 67739, 10, -4 },
{ 72527, 10, -4 },
{ 4666, 10, -3 },
{ 84169, 10, -4 },
{ 67969, 10, -4 },
{ 92269, 10, -4 },
{ 84169, 10, -4 }
},
y {
{ 32068, 10, -4 },
{ -1282, 10, -3 },
{ -1282, 10, -3 },
{ -1282, 10, -3 },
{ 18129, 10, -4 },
{ -782, 10, -3 },
{ -782, 10, -3 },
{ -2282, 10, -3 },
{ -1282, 10, -3 },
{ -782, 10, -3 },
{ 218, 10, -3 },
{ 218, 10, -3 },
{ 718, 10, -3 },
{ -782, 10, -3 },
{ -2782, 10, -3 },
{ -2282, 10, -3 },
{ -13166, 10, -4 },
{ 1718, 10, -3 },
{ 7527, 10, -4 },
{ -3782, 10, -3 },
{ 2218, 10, -3 },
{ -8028, 10, -4 },
{ 2388, 10, -4 },
{ -2782, 10, -3 },
{ -2782, 10, -3 },
{ 25499, 10, -4 },
{ -782, 10, -3 },
{ -2282, 10, -3 },
{ 3416, 10, -3 },
{ -3782, 10, -3 },
{ -3782, 10, -3 },
{ 8344, 10, -4 },
{ -4282, 10, -3 },
{ 25499, 10, -4 },
{ 4282, 10, -3 },
{ 3416, 10, -3 },
{ 4282, 10, -3 },
{ -307, 10, -3 },
{ -307, 10, -3 },
{ -21743, 10, -4 },
{ -28646, 10, -4 },
{ -17569, 10, -4 },
{ -17569, 10, -4 },
{ 528, 10, -3 },
{ -307, 10, -3 },
{ -307, 10, -3 },
{ -28896, 10, -4 },
{ -21994, 10, -4 },
{ -19366, 10, -4 },
{ 2028, 10, -3 },
{ 13726, 10, -4 },
{ -3782, 10, -3 },
{ -4402, 10, -3 },
{ -3782, 10, -3 },
{ -11149, 10, -4 },
{ 5509, 10, -4 },
{ -2472, 10, -3 },
{ -2472, 10, -3 },
{ -13189, 10, -4 },
{ -472, 10, -3 },
{ -245, 10, -3 },
{ -2282, 10, -3 },
{ -2902, 10, -3 },
{ -2282, 10, -3 },
{ -4092, 10, -3 },
{ -4092, 10, -3 },
{ 7065, 10, -4 },
{ 2277, 10, -4 },
{ 9623, 10, -4 },
{ -4902, 10, -3 },
{ 2013, 10, -3 },
{ 48189, 10, -4 },
{ 3416, 10, -3 },
{ 48189, 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,
aromatic
},
aid1 {
3,
3,
6,
10,
10,
11,
12,
12,
16,
16,
17,
19,
22,
24,
25,
26,
26,
29,
30,
31,
34,
35,
36
},
aid2 {
6,
10,
11,
12,
17,
13,
13,
19,
24,
25,
22,
23,
23,
30,
31,
29,
34,
35,
33,
33,
36,
37,
37
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 734, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 9
},
{
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 "2021.10.14"
},
value binary '00000371F07F80004000000000000000000000000001600000003C60
C1000000000058B1F400001C04000000000C08C15E0433F1F30C1008A00326626400828029610A
3009983C3864988820E2E0D991842008688002C8C8271080C00E80000000000201000000000000
040200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-N
'-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-quinolin-1-ium
-2-yl]-N'-propyl-propane-1,3-diamine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-N
'-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-2-quinolin-1-i
umyl]-N'-propylpropane-1,3-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-N'-[4-[(E)-(
3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N<
/I>'-propylpropane-1,3-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-N
'-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-
2-yl]-N'-propylpropane-1,3-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-N
'-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenyl-quinolin-1-ium
-2-yl]-N'-propyl-propane-1,3-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "dimethyl-[3-[[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)
methyl]-1-phenyl-quinolin-1-ium-2-yl]-propyl-amino]propyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-
32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26
/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CGNLCCVKSWNSDG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 82, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "509.27389337"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H37N4S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "509.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN(CCCN(C)C)C1=[N+](C2=CC=CC=C2C(=C1)C=C3N(C4=CC=CC=C4S3
)C)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN(CCCN(C)C)C1=[N+](C2=CC=CC=C2C(=C1)/C=C/3\N(C4=CC=CC=C
4S3)C)C5=CC=CC=C5"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 389, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "509.27389337"
}
},
count {
heavy-atom 37,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}