PC-Compounds ::= {
{
id {
id cid 60611996
},
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
},
element {
s,
s,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
17,
18,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24
},
aid2 {
16,
19,
19,
23,
15,
20,
17,
21,
11,
8,
10,
11,
19,
22,
9,
25,
26,
12,
13,
14,
27,
28,
16,
15,
29,
18,
30,
31,
32,
33,
17,
34,
35,
18,
36,
37,
38,
39,
40,
41,
42,
23,
24,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 81097, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 73007, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 82788, 10, -4 },
{ 87788, 10, -4 },
{ 86856, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 6001, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 93954, 10, -4 },
{ 9252, 10, -3 },
{ 89377, 10, -4 },
{ 81192, 10, -4 }
},
y {
{ 2442, 10, -3 },
{ 25353, 10, -4 },
{ -3558, 10, -3 },
{ -4558, 10, -3 },
{ 1442, 10, -3 },
{ -58, 10, -3 },
{ 39365, 10, -4 },
{ -558, 10, -3 },
{ -1558, 10, -3 },
{ -558, 10, -3 },
{ 942, 10, -3 },
{ -2058, 10, -3 },
{ -2058, 10, -3 },
{ -58, 10, -3 },
{ -3058, 10, -3 },
{ 1442, 10, -3 },
{ -3558, 10, -3 },
{ -3058, 10, -3 },
{ 2942, 10, -3 },
{ -3058, 10, -3 },
{ -5058, 10, -3 },
{ 41444, 10, -4 },
{ 32784, 10, -4 },
{ 5058, 10, -3 },
{ 246, 10, -4 },
{ -6657, 10, -4 },
{ -10329, 10, -4 },
{ -10329, 10, -4 },
{ -1748, 10, -3 },
{ -1748, 10, -3 },
{ -5949, 10, -4 },
{ 252, 10, -3 },
{ 4789, 10, -4 },
{ 8594, 10, -4 },
{ 15497, 10, -4 },
{ -3368, 10, -3 },
{ -2521, 10, -3 },
{ -2748, 10, -3 },
{ -35949, 10, -4 },
{ -55949, 10, -4 },
{ -5368, 10, -3 },
{ -4521, 10, -3 },
{ 32136, 10, -4 },
{ 48058, 10, -4 },
{ 56244, 10, -4 },
{ 53102, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
7,
7,
9,
9,
12,
13,
15,
17,
22
},
aid2 {
19,
23,
19,
22,
12,
13,
15,
18,
17,
18,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 4, 10, 2 }
},
{
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 0
},
{
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 8
},
{
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 '00000371E07B30006000000000000000000000000001600000003000
0000000000000001C000001E04000000000C0CC5DE06B28793081408AC032572540082F9A0612A
380888141EAC880D2622A4B11B84302A64C6118AA807B0D0120E20000100000040004000020000
008000000000000000'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 "N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-methylthiazol
-2-yl)sulfanyl-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 "N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-methyl-2-thi
azolyl)thio]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 "N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(
4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide"
},
{
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 "N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-methyl-1,3-t
hiazol-2-yl)sulfanyl]acetamide"
},
{
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 "N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-methyl-1,3-t
hiazol-2-yl)sulfanyl]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 "N-ethyl-2-[(4-methylthiazol-2-yl)thio]-N-veratryl-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/C17H22N2O3S2/c1-5-19(16(20)11-24-17-18-12(2)10-23
-17)9-13-6-7-14(21-3)15(8-13)22-4/h6-8,10H,5,9,11H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MAYFHGLRGFGTPU-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "366.10718492"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H22N2O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC1=CC(=C(C=C1)OC)OC)C(=O)CSC2=NC(=CS2)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC1=CC(=C(C=C1)OC)OC)C(=O)CSC2=NC(=CS2)C"
},
{
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 { 105, 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 "366.10718492"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}