PC-Compounds ::= {
{
id {
id cid 55940504
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
14,
16,
16,
16,
16,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
15,
17,
12,
13,
14,
24,
8,
11,
13,
12,
15,
37,
15,
18,
9,
12,
30,
10,
31,
32,
11,
33,
34,
35,
36,
14,
19,
17,
20,
21,
38,
18,
22,
23,
39,
40,
41,
42,
43,
44,
45,
25,
26,
24,
46,
47,
27,
48,
28,
49,
29,
50,
29,
51,
52
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 9,
bottom 12,
below 30,
parity clockwise,
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
},
conformers {
{
x {
{ 40032, 10, -4 },
{ 41897, 10, -4 },
{ 69531, 10, -4 },
{ 88544, 10, -4 },
{ 6772, 10, -3 },
{ 5591, 10, -3 },
{ 53122, 10, -4 },
{ 5772, 10, -3 },
{ 5463, 10, -3 },
{ 6272, 10, -3 },
{ 70811, 10, -4 },
{ 51843, 10, -4 },
{ 73598, 10, -4 },
{ 83544, 10, -4 },
{ 50032, 10, -4 },
{ 27431, 10, -4 },
{ 36942, 10, -4 },
{ 45032, 10, -4 },
{ 90235, 10, -4 },
{ 2, 10, 0 },
{ 25352, 10, -4 },
{ 45032, 10, -4 },
{ 9937, 10, -3 },
{ 98325, 10, -4 },
{ 53692, 10, -4 },
{ 36372, 10, -4 },
{ 53692, 10, -4 },
{ 36372, 10, -4 },
{ 45032, 10, -4 },
{ 60535, 10, -4 },
{ 5153, 10, -3 },
{ 48966, 10, -4 },
{ 66869, 10, -4 },
{ 58572, 10, -4 },
{ 76475, 10, -4 },
{ 73911, 10, -4 },
{ 62076, 10, -4 },
{ 32039, 10, -4 },
{ 88946, 10, -4 },
{ 24149, 10, -4 },
{ 15392, 10, -4 },
{ 15851, 10, -4 },
{ 19288, 10, -4 },
{ 24063, 10, -4 },
{ 31417, 10, -4 },
{ 10474, 10, -3 },
{ 102933, 10, -4 },
{ 59062, 10, -4 },
{ 31003, 10, -4 },
{ 59062, 10, -4 },
{ 31003, 10, -4 },
{ 45032, 10, -4 }
},
y {
{ 2342, 10, -4 },
{ 20613, 10, -4 },
{ 10432, 10, -4 },
{ 29273, 10, -4 },
{ 27658, 10, -4 },
{ 10432, 10, -4 },
{ -7168, 10, -4 },
{ 27658, 10, -4 },
{ 37168, 10, -4 },
{ 43046, 10, -4 },
{ 37168, 10, -4 },
{ 19568, 10, -4 },
{ 19568, 10, -4 },
{ 20613, 10, -4 },
{ 2342, 10, -4 },
{ -10259, 10, -4 },
{ -7168, 10, -4 },
{ -13046, 10, -4 },
{ 13182, 10, -4 },
{ -3567, 10, -4 },
{ -2004, 10, -3 },
{ -23046, 10, -4 },
{ 17249, 10, -4 },
{ 27194, 10, -4 },
{ -28046, 10, -4 },
{ -28046, 10, -4 },
{ -38046, 10, -4 },
{ -38046, 10, -4 },
{ -43046, 10, -4 },
{ 22134, 10, -4 },
{ 42538, 10, -4 },
{ 34647, 10, -4 },
{ 47654, 10, -4 },
{ 47654, 10, -4 },
{ 34647, 10, -4 },
{ 42538, 10, -4 },
{ 9784, 10, -4 },
{ -14407, 10, -4 },
{ 7117, 10, -4 },
{ 104, 10, -3 },
{ 581, 10, -4 },
{ -8175, 10, -4 },
{ -18751, 10, -4 },
{ -26105, 10, -4 },
{ -21329, 10, -4 },
{ 14149, 10, -4 },
{ 31343, 10, -4 },
{ -24946, 10, -4 },
{ -24946, 10, -4 },
{ -41146, 10, -4 },
{ -41146, 10, -4 },
{ -49246, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
7,
7,
8,
14,
17,
19,
22,
22,
23,
25,
26,
27,
28
},
aid2 {
15,
17,
14,
24,
15,
18,
12,
19,
18,
23,
25,
26,
24,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 596, 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 5
},
{
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 '00000371E07B3000400000000000000000000000000162C480003000
0000000000000001F000001E04100000000D2CE1DE06339593C81448AC03AD72F40282F8A96528
39099835EE4CD88E66B2E4BD3F973928ECD713D8E9A79897C20E00000000000000000000000000
000000000000000000'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 "(2S)-1-(furan-2-carbonyl)-N-(5-isopropyl-4-phenyl-thiazol-
2-yl)pyrrolidine-2-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 "(2S)-1-[2-furanyl(oxo)methyl]-N-(4-phenyl-5-propan-2-yl-2-
thiazolyl)-2-pyrrolidinecarboxamide"
},
{
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 "(2S)-1-(furan-2-carbonyl)-N-(4-phenyl-5-prop
an-2-yl-1,3-thiazol-2-yl)pyrrolidine-2-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 "(2S)-1-(furan-2-carbonyl)-N-(4-phenyl-5-propan-2-yl-1,3-th
iazol-2-yl)pyrrolidine-2-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 "(2S)-1-(furan-2-ylcarbonyl)-N-(4-phenyl-5-propan-2-yl-1,3-
thiazol-2-yl)pyrrolidine-2-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 "(2S)-1-(2-furoyl)-N-(5-isopropyl-4-phenyl-thiazol-2-yl)pyr
rolidine-2-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/C22H23N3O3S/c1-14(2)19-18(15-8-4-3-5-9-15)23-22(2
9-19)24-20(26)16-10-6-12-25(16)21(27)17-11-7-13-28-17/h3-5,7-9,11,13-14,16H,6,
10,12H2,1-2H3,(H,23,24,26)/t16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PYVVJDZCZXIGIW-INIZCTEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "409.14601278"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "409.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=C(N=C(S1)NC(=O)C2CCCN2C(=O)C3=CC=CO3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=C(N=C(S1)NC(=O)[C@@H]2CCCN2C(=O)C3=CC=CO3)C4=CC=CC
=C4"
},
{
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 { 104, 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 "409.14601278"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}