PC-Compounds ::= {
{
id {
id cid 3689413
},
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
},
element {
cl,
cl,
s,
o,
o,
o,
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,
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,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
21,
22,
10,
24,
11,
15,
25,
31,
9,
12,
15,
11,
13,
35,
10,
11,
32,
16,
18,
19,
14,
33,
34,
17,
36,
37,
21,
20,
38,
26,
27,
22,
39,
23,
40,
24,
41,
42,
43,
25,
25,
44,
45,
28,
46,
29,
47,
30,
48,
30,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 10,
bottom 11,
below 32,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 62731, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 46551, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 49641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 59641, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 71962, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 40654, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45997, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 6001, 10, -3 },
{ 63285, 10, -4 },
{ 106603, 10, -4 },
{ 92573, 10, -4 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 120632, 10, -4 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ 12306, 10, -4 },
{ -22694, 10, -4 },
{ 28184, 10, -4 },
{ -2694, 10, -4 },
{ 22306, 10, -4 },
{ -32694, 10, -4 },
{ 7306, 10, -4 },
{ 12306, 10, -4 },
{ 12306, 10, -4 },
{ 22306, 10, -4 },
{ 7306, 10, -4 },
{ -2694, 10, -4 },
{ 7306, 10, -4 },
{ 12306, 10, -4 },
{ 12306, 10, -4 },
{ 28184, 10, -4 },
{ 7306, 10, -4 },
{ -7694, 10, -4 },
{ -7694, 10, -4 },
{ 37694, 10, -4 },
{ 7306, 10, -4 },
{ -17694, 10, -4 },
{ -17694, 10, -4 },
{ 37694, 10, -4 },
{ -22694, 10, -4 },
{ 12306, 10, -4 },
{ -2694, 10, -4 },
{ 7306, 10, -4 },
{ -7694, 10, -4 },
{ -2694, 10, -4 },
{ -37694, 10, -4 },
{ 6106, 10, -4 },
{ 2556, 10, -4 },
{ 2556, 10, -4 },
{ 18506, 10, -4 },
{ 17055, 10, -4 },
{ 17055, 10, -4 },
{ 26268, 10, -4 },
{ -4594, 10, -4 },
{ -4594, 10, -4 },
{ 4271, 10, -3 },
{ 2556, 10, -4 },
{ 2556, 10, -4 },
{ -20794, 10, -4 },
{ 4271, 10, -3 },
{ 18506, 10, -4 },
{ -5794, 10, -4 },
{ 10406, 10, -4 },
{ -13894, 10, -4 },
{ -5794, 10, -4 },
{ -43064, 10, -4 },
{ -40794, 10, -4 },
{ -32325, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
9,
10,
12,
12,
16,
17,
17,
18,
19,
20,
22,
23,
26,
27,
28,
29
},
aid2 {
10,
24,
11,
16,
18,
19,
20,
26,
27,
22,
23,
24,
25,
25,
28,
29,
30,
30
}
}
}
}
}
},
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 { 591, 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 1
},
{
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 '00000371E07B30004600000000000000000000000001200000003060
0000000000000001D000001E06100000000C2FC5D866B2C783C004088C0225525000830880212F
504888998E6F884C6633E5B7BBD4302864D611E8E807B8C8800E00400000020008000080000004
001000000000000000'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 "2-(3-chloro-N-(2-chloroacetyl)-4-methoxy-anilino)-N-(2-phe
nylethyl)-2-(2-thienyl)acetamide"
},
{
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 "2-(3-chloro-N-(2-chloro-1-oxoethyl)-4-methoxyanilino)-N-(2
-phenylethyl)-2-thiophen-2-ylacetamide"
},
{
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 "2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)-2-thiophen-2-ylacetamide"
},
{
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 "2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phen
ylethyl)-2-thiophen-2-ylacetamide"
},
{
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 "2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino
]-N-(2-phenylethyl)-2-thiophen-2-yl-ethanamide"
},
{
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 "2-(3-chloro-N-(2-chloroacetyl)-4-methoxy-anilino)-N-phenet
hyl-2-(2-thienyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21
(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11
-12,15H2,1H3,(H,26,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UNVKYJSNMVDZJE-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 { 52, 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 "476.0728191"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H22Cl2N2O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "477.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C(C=C1)N(C(C2=CC=CS2)C(=O)NCCC3=CC=CC=C3)C(=O)CCl
)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C(C=C1)N(C(C2=CC=CS2)C(=O)NCCC3=CC=CC=C3)C(=O)CCl
)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 { 869, 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 "476.0728191"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 2
}
}
}