PC-Compounds ::= {
{
id {
id cid 66963543
},
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
},
element {
cl,
cl,
s,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
49,
50,
9,
12,
27,
48,
27,
10,
12,
13,
24,
38,
25,
46,
47,
10,
20,
21,
14,
15,
16,
17,
18,
19,
17,
28,
18,
29,
19,
30,
31,
32,
33,
22,
34,
23,
35,
23,
36,
37,
40,
41,
42,
26,
27,
39,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 8,
top 26,
bottom 27,
below 39,
parity clockwise,
type tetrahedral
},
planar {
left 14,
ltop 11,
lbottom 28,
right 17,
rtop 12,
rbottom 31,
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,
49,
50
},
conformers {
{
x {
{ 7666, 10, -3 },
{ 0, 10, 0 },
{ 62134, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 62134, 10, -4 },
{ 12297, 10, -3 },
{ 6867, 10, -3 },
{ 52672, 10, -4 },
{ 52672, 10, -4 },
{ 9297, 10, -3 },
{ 6797, 10, -3 },
{ 11297, 10, -3 },
{ 8297, 10, -3 },
{ 9797, 10, -3 },
{ 9797, 10, -3 },
{ 7797, 10, -3 },
{ 10797, 10, -3 },
{ 10797, 10, -3 },
{ 44011, 10, -4 },
{ 44011, 10, -4 },
{ 35351, 10, -4 },
{ 35351, 10, -4 },
{ 12797, 10, -3 },
{ 7733, 10, -3 },
{ 7733, 10, -3 },
{ 85991, 10, -4 },
{ 7987, 10, -3 },
{ 9487, 10, -3 },
{ 9487, 10, -3 },
{ 8107, 10, -3 },
{ 11107, 10, -3 },
{ 11107, 10, -3 },
{ 44011, 10, -4 },
{ 44011, 10, -4 },
{ 29982, 10, -4 },
{ 29982, 10, -4 },
{ 12607, 10, -3 },
{ 7733, 10, -3 },
{ 122601, 10, -4 },
{ 13107, 10, -3 },
{ 133339, 10, -4 },
{ 7113, 10, -3 },
{ 7733, 10, -3 },
{ 8353, 10, -3 },
{ 63301, 10, -4 },
{ 6867, 10, -3 },
{ 10002, 10, -3 },
{ 8666, 10, -3 },
{ 1, 10, 0 }
},
y {
{ 0, 10, 0 },
{ 55027, 10, -4 },
{ 55714, 10, -4 },
{ 100049, 10, -4 },
{ 115049, 10, -4 },
{ 3962, 10, -3 },
{ 39007, 10, -4 },
{ 105049, 10, -4 },
{ 52667, 10, -4 },
{ 42667, 10, -4 },
{ 39007, 10, -4 },
{ 47667, 10, -4 },
{ 39007, 10, -4 },
{ 39007, 10, -4 },
{ 47667, 10, -4 },
{ 30347, 10, -4 },
{ 47667, 10, -4 },
{ 47667, 10, -4 },
{ 30347, 10, -4 },
{ 57667, 10, -4 },
{ 37667, 10, -4 },
{ 52667, 10, -4 },
{ 42667, 10, -4 },
{ 30347, 10, -4 },
{ 100049, 10, -4 },
{ 90049, 10, -4 },
{ 105049, 10, -4 },
{ 33638, 10, -4 },
{ 53036, 10, -4 },
{ 24977, 10, -4 },
{ 53036, 10, -4 },
{ 53036, 10, -4 },
{ 24977, 10, -4 },
{ 63867, 10, -4 },
{ 31467, 10, -4 },
{ 55767, 10, -4 },
{ 39567, 10, -4 },
{ 44376, 10, -4 },
{ 106249, 10, -4 },
{ 27247, 10, -4 },
{ 24977, 10, -4 },
{ 33447, 10, -4 },
{ 90049, 10, -4 },
{ 83849, 10, -4 },
{ 90049, 10, -4 },
{ 101949, 10, -4 },
{ 111249, 10, -4 },
{ 103149, 10, -4 },
{ 0, 10, 0 },
{ 55027, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down
},
aid1 {
3,
3,
6,
6,
9,
9,
10,
11,
11,
13,
13,
14,
15,
16,
20,
21,
22,
25
},
aid2 {
9,
12,
10,
12,
10,
20,
21,
15,
16,
18,
19,
17,
18,
19,
22,
23,
23,
8
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 372, 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 6
},
{
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 5
},
{
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 4
},
{
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 '00000371E07B30004600000000000000000000000001600000003060
0000000000005801F400001E04100800000C28C1DE0432C9B2C81208AC0324F24C0083F0A0610A
384898BDB864980A20A2E09191846008609000E8C8071080000E08000000000001001000000000
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 "(2S)-2-aminopropanoic
acid;4-[2-(1,3-benzothiazol-2-yl)vinyl]-N-methyl-aniline;dihydrochloride"
},
{
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 "(2S)-2-aminopropanoic
acid;4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylaniline;dihydrochloride"
},
{
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 "(2S)-2-aminopropanoic
acid;4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylaniline;dihydrochlor
ide"
},
{
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 "(2S)-2-aminopropanoic
acid;4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylaniline;dihydrochloride"
},
{
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 "(2S)-2-azanylpropanoic
acid;4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-methyl-aniline;dihydrochloride"
},
{
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 "(2S)-2-aminopropionic
acid;[4-[2-(1,3-benzothiazol-2-yl)vinyl]phenyl]-methyl-amine;dihydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H14N2S.C3H7NO2.2ClH/c1-17-13-9-6-12(7-10-13)8-
11-16-18-14-4-2-3-5-15(14)19-16;1-2(4)3(5)6;;/h2-11,17H,1H3;2H,4H2,1H3,(H,5,6)
;2*1H/t;2-;;/m.0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MXJAJECOUOYKEK-IDMSKUQBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.0888035"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H23Cl2N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)O)N.CNC1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2.Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C(=O)O)N.CNC1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2.Cl.Cl"
},
{
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 { 117, 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 "427.0888035"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}