PC-Compounds ::= {
{
id {
id cid 53495084
},
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
},
element {
cl,
cl,
cl,
s,
s,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
21,
21,
22,
22,
23,
24,
25,
26,
26,
27
},
aid2 {
23,
24,
25,
19,
20,
20,
16,
18,
9,
14,
15,
16,
38,
17,
18,
20,
12,
13,
28,
29,
14,
30,
31,
15,
32,
33,
34,
35,
36,
37,
17,
39,
40,
19,
21,
22,
41,
23,
24,
25,
26,
27,
27,
42,
43
},
order {
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 19,
ltop 4,
lbottom 18,
right 21,
rtop 22,
rbottom 41,
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,
39,
40,
41,
42,
43
},
conformers {
{
x {
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 55116, 10, -4 },
{ 71753, 10, -4 },
{ 76698, 10, -4 },
{ 39595, 10, -4 },
{ 84833, 10, -4 },
{ 74888, 10, -4 },
{ 56808, 10, -4 },
{ 104723, 10, -4 },
{ 100656, 10, -4 },
{ 98845, 10, -4 },
{ 9071, 10, -3 },
{ 889, 10, -2 },
{ 7082, 10, -3 },
{ 60875, 10, -4 },
{ 47026, 10, -4 },
{ 45981, 10, -4 },
{ 61808, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 109863, 10, -4 },
{ 10903, 10, -3 },
{ 100223, 10, -4 },
{ 106672, 10, -4 },
{ 104418, 10, -4 },
{ 97136, 10, -4 },
{ 85138, 10, -4 },
{ 92419, 10, -4 },
{ 89333, 10, -4 },
{ 82884, 10, -4 },
{ 71243, 10, -4 },
{ 61307, 10, -4 },
{ 54859, 10, -4 },
{ 31951, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ -18783, 10, -4 },
{ -18783, 10, -4 },
{ -38783, 10, -4 },
{ -7851, 10, -4 },
{ -1464, 10, -4 },
{ 10332, 10, -4 },
{ 12853, 10, -4 },
{ 28602, 10, -4 },
{ 27557, 10, -4 },
{ 8241, 10, -4 },
{ 30693, 10, -4 },
{ 21558, 10, -4 },
{ 38783, 10, -4 },
{ 20512, 10, -4 },
{ 37738, 10, -4 },
{ 18422, 10, -4 },
{ 17376, 10, -4 },
{ 6162, 10, -4 },
{ -3783, 10, -4 },
{ -419, 10, -4 },
{ -8783, 10, -4 },
{ -18783, 10, -4 },
{ -23783, 10, -4 },
{ -23783, 10, -4 },
{ -33783, 10, -4 },
{ -33783, 10, -4 },
{ -38783, 10, -4 },
{ 27226, 10, -4 },
{ 35153, 10, -4 },
{ 15373, 10, -4 },
{ 20058, 10, -4 },
{ 41501, 10, -4 },
{ 44743, 10, -4 },
{ 17794, 10, -4 },
{ 14552, 10, -4 },
{ 43923, 10, -4 },
{ 39238, 10, -4 },
{ 32573, 10, -4 },
{ 23561, 10, -4 },
{ 18876, 10, -4 },
{ -5683, 10, -4 },
{ -36883, 10, -4 },
{ -44983, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
22,
22,
23,
24,
25,
26
},
aid2 {
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 643, 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 5
},
{
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 1
},
{
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 '00000371E07B30006600000000000000000000000001600000003C40
00000000000000010000001E06180000000C02C1D8243000836200088C02215210008200006005
181AAA408802C80860228192309420002096008889871080000E00001020008100040000204001
020008000000000000'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 "2-[(5Z)-4-oxo-2-thioxo-5-[(2,3,6-trichlorophenyl)methylene
]thiazolidin-3-yl]-N-(1-piperidyl)acetamide"
},
{
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 "2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)me
thylidene]-3-thiazolidinyl]-N-(1-piperidinyl)acetamide"
},
{
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 "2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichloroph
enyl)methylidene]-1,3-thiazolidin-3-yl]-N-piperidin-1-ylacetamide"
},
{
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 "2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)me
thylidene]-1,3-thiazolidin-3-yl]-N-piperidin-1-ylacetamide"
},
{
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 "2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2,3,6-tris(chl
oranyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]-N-piperidin-1-yl-ethanamide"
},
{
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 "2-[(5Z)-4-keto-2-thioxo-5-(2,3,6-trichlorobenzylidene)thia
zolidin-3-yl]-N-piperidino-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H16Cl3N3O2S2/c18-11-4-5-12(19)15(20)10(11)8-13
-16(25)23(17(26)27-13)9-14(24)21-22-6-2-1-3-7-22/h4-5,8H,1-3,6-7,9H2,(H,21,24)
/b13-8-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HNWJZYPGARQVHL-JYRVWZFOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 53, 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 "462.974952"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H16Cl3N3O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "464.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)Cl)Cl)SC2=S"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)Cl)/SC2=S"
},
{
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 { 11, 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 "462.974952"
}
},
count {
heavy-atom 27,
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
}
}
}