PC-Compounds ::= {
{
id {
id cid 52326284
},
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
},
element {
o,
o,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28
},
aid2 {
10,
19,
27,
5,
7,
30,
10,
11,
13,
6,
9,
29,
8,
12,
10,
31,
32,
15,
18,
33,
34,
35,
16,
36,
37,
14,
38,
19,
39,
40,
17,
20,
17,
41,
21,
22,
42,
43,
44,
45,
23,
46,
47,
48,
24,
49,
25,
50,
26,
51,
28,
52,
28,
53,
27,
54,
55,
56
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 9,
bottom 6,
below 29,
parity counterclockwise,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 55211, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 71391, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 5135, 10, -3 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 77288, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 71946, 10, -4 },
{ 54657, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -194, 10, -4 },
{ 35684, 10, -4 },
{ -10194, 10, -4 },
{ 14806, 10, -4 },
{ -15194, 10, -4 },
{ -25194, 10, -4 },
{ -194, 10, -4 },
{ -30194, 10, -4 },
{ -10194, 10, -4 },
{ 4806, 10, -4 },
{ 19806, 10, -4 },
{ -30194, 10, -4 },
{ 19806, 10, -4 },
{ -40194, 10, -4 },
{ -40194, 10, -4 },
{ 14806, 10, -4 },
{ -45194, 10, -4 },
{ -25194, 10, -4 },
{ 29806, 10, -4 },
{ -45194, 10, -4 },
{ 19806, 10, -4 },
{ 4806, 10, -4 },
{ 35684, 10, -4 },
{ 14806, 10, -4 },
{ -194, 10, -4 },
{ 45194, 10, -4 },
{ 45194, 10, -4 },
{ 4806, 10, -4 },
{ -8994, 10, -4 },
{ -13294, 10, -4 },
{ 5632, 10, -4 },
{ -1271, 10, -4 },
{ -4825, 10, -4 },
{ -7094, 10, -4 },
{ -15564, 10, -4 },
{ 24555, 10, -4 },
{ 24555, 10, -4 },
{ -27094, 10, -4 },
{ 1398, 10, -3 },
{ 20882, 10, -4 },
{ -43294, 10, -4 },
{ -51394, 10, -4 },
{ -19825, 10, -4 },
{ -22094, 10, -4 },
{ -30564, 10, -4 },
{ -50564, 10, -4 },
{ -48294, 10, -4 },
{ -39825, 10, -4 },
{ 26006, 10, -4 },
{ 1706, 10, -4 },
{ 33768, 10, -4 },
{ 17906, 10, -4 },
{ -6394, 10, -4 },
{ 5021, 10, -3 },
{ 5021, 10, -3 },
{ 1706, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
6,
6,
8,
12,
14,
15,
16,
16,
19,
21,
22,
23,
24,
25,
26
},
aid2 {
19,
27,
3,
8,
12,
15,
14,
17,
17,
21,
22,
23,
24,
25,
26,
28,
28,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 477, 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 3
},
{
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 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 '00000371E07B30000000000000000000000000000001200000003060
0000000000000001D000001E00100000000C2CE19806320483C004408802A95290008208002420
000888818E0CC80E663284B53B973928E4D61198A9879891C20EC0000200001000008000040000
200000000000000000'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-benzyl-2-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-N-(2-
furylmethyl)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 "2-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-N-(2-furanylme
thyl)-N-(phenylmethyl)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-benzyl-2-[[(1S)-1-(2,5-dimethylphenyl)ethy
l]amino]-N-(furan-2-ylmethyl)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-benzyl-2-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-N-(fu
ran-2-ylmethyl)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 "2-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-N-(furan-2-ylm
ethyl)-N-(phenylmethyl)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-benzyl-2-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-N-(2-
furfuryl)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/C24H28N2O2/c1-18-11-12-19(2)23(14-18)20(3)25-15-2
4(27)26(17-22-10-7-13-28-22)16-21-8-5-4-6-9-21/h4-14,20,25H,15-17H2,1-3H3/t20-
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FCLKQQJYSMBKRV-FQEVSTJZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.215078140"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H28N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)C)C(C)NCC(=O)N(CC2=CC=CC=C2)CC3=CC=CO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)C)[C@H](C)NCC(=O)N(CC2=CC=CC=C2)CC3=CC=CO3"
},
{
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 { 455, 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 "376.215078140"
}
},
count {
heavy-atom 28,
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
}
}
}