PC-Compounds ::= {
{
id {
id cid 25163156
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
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,
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
},
charge {
{
aid 5,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
16,
16,
16,
17,
17,
18,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33
},
aid2 {
19,
26,
14,
15,
20,
29,
10,
10,
12,
14,
16,
15,
18,
19,
19,
25,
34,
12,
13,
15,
35,
36,
37,
14,
38,
39,
17,
40,
41,
21,
22,
20,
42,
43,
44,
45,
23,
46,
24,
47,
27,
48,
27,
49,
26,
28,
50,
51,
30,
31,
52,
53,
54,
32,
55,
33,
56,
34,
57,
34,
58
},
order {
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 15,
below 35,
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,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 2366, 10, -3 },
{ 46349, 10, -4 },
{ 25526, 10, -4 },
{ 63496, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54439, 10, -4 },
{ 39538, 10, -4 },
{ 3675, 10, -3 },
{ 2866, 10, -3 },
{ 41349, 10, -4 },
{ 51349, 10, -4 },
{ 38258, 10, -4 },
{ 46349, 10, -4 },
{ 35471, 10, -4 },
{ 63949, 10, -4 },
{ 66028, 10, -4 },
{ 49483, 10, -4 },
{ 3366, 10, -3 },
{ 53551, 10, -4 },
{ 58597, 10, -4 },
{ 75539, 10, -4 },
{ 60676, 10, -4 },
{ 77618, 10, -4 },
{ 2866, 10, -3 },
{ 2057, 10, -3 },
{ 70187, 10, -4 },
{ 2866, 10, -3 },
{ 67563, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 35225, 10, -4 },
{ 507, 10, -2 },
{ 57413, 10, -4 },
{ 35158, 10, -4 },
{ 32594, 10, -4 },
{ 64812, 10, -4 },
{ 70146, 10, -4 },
{ 55499, 10, -4 },
{ 49051, 10, -4 },
{ 47535, 10, -4 },
{ 53983, 10, -4 },
{ 527, 10, -2 },
{ 80146, 10, -4 },
{ 56069, 10, -4 },
{ 83515, 10, -4 },
{ 14674, 10, -4 },
{ 71476, 10, -4 },
{ 61899, 10, -4 },
{ 70085, 10, -4 },
{ 73227, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -3436, 10, -4 },
{ 47268, 10, -4 },
{ 14835, 10, -4 },
{ -6572, 10, -4 },
{ -63825, 10, -4 },
{ -63825, 10, -4 },
{ 3139, 10, -3 },
{ 4654, 10, -4 },
{ -12947, 10, -4 },
{ -58825, 10, -4 },
{ 2188, 10, -3 },
{ 2188, 10, -3 },
{ 3139, 10, -3 },
{ 37268, 10, -4 },
{ 13789, 10, -4 },
{ 3448, 10, -3 },
{ 44262, 10, -4 },
{ 3609, 10, -4 },
{ -3436, 10, -4 },
{ -5527, 10, -4 },
{ 50953, 10, -4 },
{ 47352, 10, -4 },
{ 60734, 10, -4 },
{ 57133, 10, -4 },
{ -18825, 10, -4 },
{ -12947, 10, -4 },
{ 63825, 10, -4 },
{ -28825, 10, -4 },
{ -15708, 10, -4 },
{ -33825, 10, -4 },
{ -33825, 10, -4 },
{ -43825, 10, -4 },
{ -43825, 10, -4 },
{ -48825, 10, -4 },
{ 22849, 10, -4 },
{ 15714, 10, -4 },
{ 2059, 10, -3 },
{ 36759, 10, -4 },
{ 28868, 10, -4 },
{ 28341, 10, -4 },
{ 34264, 10, -4 },
{ 5109, 10, -4 },
{ 9794, 10, -4 },
{ -7027, 10, -4 },
{ -11712, 10, -4 },
{ 49037, 10, -4 },
{ 43203, 10, -4 },
{ 64883, 10, -4 },
{ 59049, 10, -4 },
{ -14863, 10, -4 },
{ 69889, 10, -4 },
{ -18229, 10, -4 },
{ -21372, 10, -4 },
{ -13186, 10, -4 },
{ -30725, 10, -4 },
{ -30725, 10, -4 },
{ -46925, 10, -4 },
{ -46925, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
9,
9,
11,
17,
17,
21,
22,
23,
24,
25,
28,
28,
30,
31,
32,
33
},
aid2 {
19,
26,
19,
25,
15,
21,
22,
23,
24,
27,
27,
26,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 721, 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 7
},
{
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 '00000371E07BB800400000000000000000000000000162C000003060
0000000000000001D000001E04040000000D08E5DE06B3D193185408AD032572770082F0A9610A
3829883538649A8A20BAA0D99185200868870298C8271580800E08000000000000001000000000
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 "1-benzyl-N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)thiazol-2-
yl]-5-oxo-pyrrolidine-3-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-methoxyethyl)-N-[4-(4-nitrophenyl)-2-thiazolyl]-5-oxo
-1-(phenylmethyl)-3-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 "1-benzyl-N-(2-methoxyethyl)-N-[4-(4-nitrophe
nyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-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 "1-benzyl-N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)-1,3-thiaz
ol-2-yl]-5-oxopyrrolidine-3-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-methoxyethyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-
5-oxidanylidene-1-(phenylmethyl)pyrrolidine-3-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 "1-benzyl-5-keto-N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)thi
azol-2-yl]pyrrolidine-3-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/C24H24N4O5S/c1-33-12-11-27(24-25-21(16-34-24)18-7
-9-20(10-8-18)28(31)32)23(30)19-13-22(29)26(15-19)14-17-5-3-2-4-6-17/h2-10,16,
19H,11-15H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KHOYTVSHNYAHFK-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 { 27, 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 "480.14674105"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H24N4O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "480.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COCCN(C1=NC(=CS1)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)C3CC(=O)N(
C3)CC4=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 "COCCN(C1=NC(=CS1)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)C3CC(=O)N(
C3)CC4=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 { 137, 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 "480.14674105"
}
},
count {
heavy-atom 34,
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 -1
}
}
}