PC-Compounds ::= {
{
id {
id cid 56642823
},
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
},
element {
cl,
s,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20
},
aid2 {
38,
10,
12,
11,
12,
5,
12,
29,
13,
7,
8,
21,
22,
9,
23,
24,
10,
25,
26,
11,
27,
28,
11,
14,
15,
16,
17,
30,
31,
32,
18,
33,
19,
34,
20,
35,
20,
36,
37
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 4,
right 13,
rtop 14,
rbottom 15,
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
},
conformers {
{
x {
{ 39962, 10, -4 },
{ 32888, 10, -4 },
{ 32888, 10, -4 },
{ 48725, 10, -4 },
{ 53725, 10, -4 },
{ 6106, 10, -4 },
{ 6106, 10, -4 },
{ 14766, 10, -4 },
{ 14766, 10, -4 },
{ 23426, 10, -4 },
{ 23426, 10, -4 },
{ 38725, 10, -4 },
{ 63725, 10, -4 },
{ 68725, 10, -4 },
{ 68725, 10, -4 },
{ 63725, 10, -4 },
{ 78725, 10, -4 },
{ 68725, 10, -4 },
{ 83725, 10, -4 },
{ 78725, 10, -4 },
{ 0, 10, 0 },
{ 3985, 10, -4 },
{ 3985, 10, -4 },
{ 0, 10, 0 },
{ 10781, 10, -4 },
{ 18751, 10, -4 },
{ 18751, 10, -4 },
{ 10781, 10, -4 },
{ 51825, 10, -4 },
{ 74094, 10, -4 },
{ 71825, 10, -4 },
{ 63355, 10, -4 },
{ 57525, 10, -4 },
{ 81825, 10, -4 },
{ 65625, 10, -4 },
{ 89925, 10, -4 },
{ 81825, 10, -4 },
{ 49962, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 56935, 10, -4 },
{ 7303, 10, -3 },
{ 64982, 10, -4 },
{ 56322, 10, -4 },
{ 59982, 10, -4 },
{ 69982, 10, -4 },
{ 54982, 10, -4 },
{ 74982, 10, -4 },
{ 59982, 10, -4 },
{ 69982, 10, -4 },
{ 64982, 10, -4 },
{ 56322, 10, -4 },
{ 47662, 10, -4 },
{ 64982, 10, -4 },
{ 39001, 10, -4 },
{ 47662, 10, -4 },
{ 30341, 10, -4 },
{ 39001, 10, -4 },
{ 30341, 10, -4 },
{ 61059, 10, -4 },
{ 54156, 10, -4 },
{ 75808, 10, -4 },
{ 68906, 10, -4 },
{ 50233, 10, -4 },
{ 50233, 10, -4 },
{ 79732, 10, -4 },
{ 79732, 10, -4 },
{ 70352, 10, -4 },
{ 61882, 10, -4 },
{ 70352, 10, -4 },
{ 68082, 10, -4 },
{ 39001, 10, -4 },
{ 53031, 10, -4 },
{ 24972, 10, -4 },
{ 39001, 10, -4 },
{ 24972, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
10,
14,
14,
16,
17,
18,
19
},
aid2 {
10,
12,
11,
12,
11,
16,
17,
18,
19,
20,
20
}
}
}
}
}
},
charge 0,
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 { 325, 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 2
},
{
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 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 "2021.10.14"
},
value binary '00000371E07300004400000000000000000000000001600000003060
0000000000005801C000001C04180000000C08815E003391926A1008A4032462640012F0A96108
390C98143040988820A2E0911084200020880248C8271080800E00000000000000000000000000
000200000000000000'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-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-ben
zothiazol-2-amine;hydrochloride"
},
{
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-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-ben
zothiazol-2-amine;hydrochloride"
},
{
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-[(E)-1-phenylethylideneamino]-4,5,6,7-tetr
ahydro-1,3-benzothiazol-2-amine;hydrochloride"
},
{
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-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-ben
zothiazol-2-amine;hydrochloride"
},
{
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-[(E)-1-phenylethylideneamino]-4,5,6,7-tetrahydro-1,3-ben
zothiazol-2-amine;hydrochloride"
},
{
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 "[(E)-1-phenylethylideneamino]-(4,5,6,7-tetrahydro-1,3-benz
othiazol-2-yl)amine;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H17N3S.ClH/c1-11(12-7-3-2-4-8-12)17-18-15-16-1
3-9-5-6-10-14(13)19-15;/h2-4,7-8H,5-6,9-10H2,1H3,(H,16,18);1H/b17-11+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GUERAMKHLWQIEJ-SJDTYFKWSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "307.0909965"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H18ClN3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "307.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=NNC1=NC2=C(S1)CCCC2)C3=CC=CC=C3.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C/C(=N\NC1=NC2=C(S1)CCCC2)/C3=CC=CC=C3.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 655, 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 "307.0909965"
}
},
count {
heavy-atom 20,
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 2,
tautomers -1
}
}
}