PC-Compounds ::= {
{
id {
id cid 60579525
},
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,
54,
55,
56,
57,
58,
59,
60
},
element {
s,
o,
o,
o,
n,
n,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
28,
28,
28,
29,
29,
29
},
aid2 {
20,
21,
18,
25,
28,
27,
29,
8,
14,
15,
16,
17,
18,
19,
21,
9,
10,
30,
11,
31,
32,
12,
33,
34,
13,
35,
36,
13,
37,
38,
39,
40,
16,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
19,
20,
51,
22,
23,
24,
25,
52,
26,
53,
27,
27,
54,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 54071, 10, -4 },
{ 25158, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 31482, 10, -4 },
{ 3917, 10, -3 },
{ 37891, 10, -4 },
{ 35549, 10, -4 },
{ 45494, 10, -4 },
{ 29672, 10, -4 },
{ 49562, 10, -4 },
{ 33739, 10, -4 },
{ 43684, 10, -4 },
{ 3736, 10, -3 },
{ 21537, 10, -4 },
{ 33292, 10, -4 },
{ 49116, 10, -4 },
{ 35103, 10, -4 },
{ 40981, 10, -4 },
{ 50981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 29383, 10, -4 },
{ 45062, 10, -4 },
{ 5151, 10, -3 },
{ 24531, 10, -4 },
{ 25365, 10, -4 },
{ 54702, 10, -4 },
{ 53869, 10, -4 },
{ 34171, 10, -4 },
{ 27723, 10, -4 },
{ 49257, 10, -4 },
{ 41975, 10, -4 },
{ 425, 10, -2 },
{ 41667, 10, -4 },
{ 20889, 10, -4 },
{ 15371, 10, -4 },
{ 22185, 10, -4 },
{ 28152, 10, -4 },
{ 28986, 10, -4 },
{ 49764, 10, -4 },
{ 55282, 10, -4 },
{ 48467, 10, -4 },
{ 54625, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ -1429, 10, -3 },
{ 2265, 10, -4 },
{ -50168, 10, -4 },
{ -60168, 10, -4 },
{ 37762, 10, -4 },
{ 12446, 10, -4 },
{ -1429, 10, -3 },
{ 46897, 10, -4 },
{ 47942, 10, -4 },
{ 54987, 10, -4 },
{ 57078, 10, -4 },
{ 64123, 10, -4 },
{ 65168, 10, -4 },
{ 29672, 10, -4 },
{ 36716, 10, -4 },
{ 20536, 10, -4 },
{ 13491, 10, -4 },
{ 331, 10, -3 },
{ -478, 10, -3 },
{ -478, 10, -3 },
{ -20168, 10, -4 },
{ -30168, 10, -4 },
{ -35168, 10, -4 },
{ -35168, 10, -4 },
{ -45168, 10, -4 },
{ -45168, 10, -4 },
{ -50168, 10, -4 },
{ -45168, 10, -4 },
{ -65168, 10, -4 },
{ 46249, 10, -4 },
{ 41758, 10, -4 },
{ 46443, 10, -4 },
{ 58454, 10, -4 },
{ 50527, 10, -4 },
{ 53611, 10, -4 },
{ 61538, 10, -4 },
{ 70308, 10, -4 },
{ 65623, 10, -4 },
{ 67886, 10, -4 },
{ 71128, 10, -4 },
{ 26205, 10, -4 },
{ 34132, 10, -4 },
{ 42882, 10, -4 },
{ 36068, 10, -4 },
{ 3055, 10, -3 },
{ 24003, 10, -4 },
{ 16076, 10, -4 },
{ 7325, 10, -4 },
{ 14139, 10, -4 },
{ 19657, 10, -4 },
{ 236, 10, -4 },
{ -32068, 10, -4 },
{ -32068, 10, -4 },
{ -48268, 10, -4 },
{ -39799, 10, -4 },
{ -42068, 10, -4 },
{ -50538, 10, -4 },
{ -70538, 10, -4 },
{ -68268, 10, -4 },
{ -59799, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
19,
22,
22,
23,
24,
25,
26
},
aid2 {
20,
21,
19,
21,
20,
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 { 518, 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 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 '00000371E07B30004000000000000000000000000001600000003060
0000000000000001C000001E04000000000C2CC5DE06B28793081408AC032572540082F8A0672A
38088835BEACD80D66A2A4B13B94302A64C611AAA887B0D0120E20000100000040004000020000
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-[2-[cyclohexyl(methyl)amino]ethyl]-2-(3,4-dimethoxypheny
l)-N-methyl-thiazole-4-carboxamide"
},
{
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-[2-[cyclohexyl(methyl)amino]ethyl]-2-(3,4-dimethoxypheny
l)-N-methyl-4-thiazolecarboxamide"
},
{
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-[2-[cyclohexyl(methyl)amino]ethyl]-2-(3,4-dimetho
xyphenyl)-N-methyl-1,3-thiazole-4-carboxamide"
},
{
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-[2-[cyclohexyl(methyl)amino]ethyl]-2-(3,4-dimethoxypheny
l)-N-methyl-1,3-thiazole-4-carboxamide"
},
{
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-[2-[cyclohexyl(methyl)amino]ethyl]-2-(3,4-dimethoxypheny
l)-N-methyl-1,3-thiazole-4-carboxamide"
},
{
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-[2-[cyclohexyl(methyl)amino]ethyl]-2-(3,4-dimethoxypheny
l)-N-methyl-thiazole-4-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H31N3O3S/c1-24(17-8-6-5-7-9-17)12-13-25(2)22(2
6)18-15-29-21(23-18)16-10-11-19(27-3)20(14-16)28-4/h10-11,14-15,17H,5-9,12-13H
2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HZUVJRFKQXWRAG-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 { 42, 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 "417.20861303"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H31N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCN(C)C(=O)C1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3CCCCC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(CCN(C)C(=O)C1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3CCCCC3"
},
{
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 { 831, 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 "417.20861303"
}
},
count {
heavy-atom 29,
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
}
}
}