PC-Compounds ::= {
{
id {
id cid 58505352
},
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
},
element {
o,
o,
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,
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
},
charge {
{
aid 4,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28
},
aid2 {
17,
18,
19,
22,
8,
8,
16,
18,
44,
17,
20,
45,
29,
10,
11,
14,
30,
12,
31,
32,
13,
33,
34,
15,
35,
36,
15,
37,
38,
16,
39,
40,
41,
42,
17,
43,
19,
21,
46,
47,
48,
23,
49,
23,
24,
50,
25,
26,
27,
51,
28,
52,
29,
53,
29,
54
},
order {
double,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 6,
top 14,
bottom 17,
below 43,
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,
53,
54
},
conformers {
{
x {
{ 43159, 10, -4 },
{ 49483, 10, -4 },
{ 3675, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 35471, 10, -4 },
{ 27336, 10, -4 },
{ 2866, 10, -3 },
{ 57172, 10, -4 },
{ 67117, 10, -4 },
{ 53104, 10, -4 },
{ 72995, 10, -4 },
{ 58982, 10, -4 },
{ 51294, 10, -4 },
{ 68927, 10, -4 },
{ 41349, 10, -4 },
{ 37281, 10, -4 },
{ 39538, 10, -4 },
{ 3366, 10, -3 },
{ 23269, 10, -4 },
{ 2366, 10, -3 },
{ 2866, 10, -3 },
{ 2057, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 59693, 10, -4 },
{ 65408, 10, -4 },
{ 72689, 10, -4 },
{ 48797, 10, -4 },
{ 47964, 10, -4 },
{ 77302, 10, -4 },
{ 78135, 10, -4 },
{ 60691, 10, -4 },
{ 5341, 10, -3 },
{ 49585, 10, -4 },
{ 56866, 10, -4 },
{ 74943, 10, -4 },
{ 68495, 10, -4 },
{ 35183, 10, -4 },
{ 29305, 10, -4 },
{ 23692, 10, -4 },
{ 28933, 10, -4 },
{ 20747, 10, -4 },
{ 17605, 10, -4 },
{ 20016, 10, -4 },
{ 14674, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 47942, 10, -4 },
{ 12446, 10, -4 },
{ -411, 10, -3 },
{ -54987, 10, -4 },
{ -54987, 10, -4 },
{ 22627, 10, -4 },
{ 40898, 10, -4 },
{ -49987, 10, -4 },
{ 37762, 10, -4 },
{ 36716, 10, -4 },
{ 46897, 10, -4 },
{ 44807, 10, -4 },
{ 54987, 10, -4 },
{ 29672, 10, -4 },
{ 53942, 10, -4 },
{ 30717, 10, -4 },
{ 39852, 10, -4 },
{ 13491, 10, -4 },
{ 5401, 10, -4 },
{ 50033, 10, -4 },
{ 5401, 10, -4 },
{ -9987, 10, -4 },
{ -411, 10, -3 },
{ -19987, 10, -4 },
{ -24987, 10, -4 },
{ -24987, 10, -4 },
{ -34987, 10, -4 },
{ -34987, 10, -4 },
{ -39987, 10, -4 },
{ 32098, 10, -4 },
{ 30757, 10, -4 },
{ 33999, 10, -4 },
{ 51357, 10, -4 },
{ 4343, 10, -3 },
{ 40347, 10, -4 },
{ 48274, 10, -4 },
{ 60947, 10, -4 },
{ 57705, 10, -4 },
{ 23712, 10, -4 },
{ 26954, 10, -4 },
{ 55442, 10, -4 },
{ 60127, 10, -4 },
{ 31365, 10, -4 },
{ 23275, 10, -4 },
{ 35882, 10, -4 },
{ 52555, 10, -4 },
{ 55697, 10, -4 },
{ 47511, 10, -4 },
{ 10417, 10, -4 },
{ -6025, 10, -4 },
{ -21887, 10, -4 },
{ -21887, 10, -4 },
{ -38087, 10, -4 },
{ -38087, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
16,
19,
21,
22,
24,
24,
25,
26,
27,
28
},
aid2 {
19,
22,
6,
21,
23,
23,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 579, 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 2
},
{
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 6
},
{
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 '00000371E07B38000000000000000000000000000001200000003060
0000000000000001C000001E00140000000D2CC1980432C482D044408902A55253028208002422
00288881CE6CCA0E663284B5BF973928E4D61198E98798DFF3FE08000000000000001000000000
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 "N-[(1S)-1-(cyclohexylmethyl)-2-(methylamino)-2-oxo-ethyl]-
5-(4-nitrophenyl)furan-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 "N-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-5-(
4-nitrophenyl)-2-furancarboxamide"
},
{
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-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopr
opan-2-yl]-5-(4-nitrophenyl)furan-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 "N-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-5-(
4-nitrophenyl)furan-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 "N-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxidanylidene-propa
n-2-yl]-5-(4-nitrophenyl)furan-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 "N-[(1S)-1-(cyclohexylmethyl)-2-keto-2-(methylamino)ethyl]-
5-(4-nitrophenyl)-2-furamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H25N3O5/c1-22-20(25)17(13-14-5-3-2-4-6-14)23-2
1(26)19-12-11-18(29-19)15-7-9-16(10-8-15)24(27)28/h7-12,14,17H,2-6,13H2,1H3,(H
,22,25)(H,23,26)/t17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DVJDCRLRWNZLNX-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "399.17942091"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H25N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)C(CC1CCCCC1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[
O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)[C@H](CC1CCCCC1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](
=O)[O-]"
},
{
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 { 117, 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 "399.17942091"
}
},
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
}
}
}