PC-Compounds ::= {
{
id {
id cid 44201834
},
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
element {
f,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
17,
18,
18,
18,
20,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
43,
44,
44
},
aid2 {
42,
13,
21,
16,
19,
23,
75,
21,
15,
16,
59,
12,
19,
60,
10,
14,
16,
45,
19,
46,
47,
17,
20,
21,
48,
18,
23,
49,
15,
22,
50,
26,
51,
52,
53,
54,
24,
55,
56,
25,
57,
58,
29,
61,
62,
27,
28,
63,
64,
30,
31,
32,
33,
36,
65,
34,
66,
35,
67,
44,
68,
38,
69,
39,
70,
40,
71,
41,
72,
37,
73,
37,
74,
76,
77,
78,
42,
79,
42,
80,
43,
81,
43,
82,
83,
84,
85
},
order {
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 16,
bottom 14,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 17,
top 21,
bottom 20,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 18,
bottom 23,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 15,
bottom 22,
below 50,
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 66592, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 68671, 10, -4 },
{ 31951, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 57932, 10, -4 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 71962, 10, -4 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 94651, 10, -4 }
},
y {
{ -825, 10, -2 },
{ -225, 10, -2 },
{ 25, 10, -2 },
{ 375, 10, -2 },
{ 625, 10, -2 },
{ -225, 10, -2 },
{ 25, 10, -2 },
{ 375, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ -375, 10, -2 },
{ 475, 10, -2 },
{ -125, 10, -2 },
{ 225, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ -425, 10, -2 },
{ 525, 10, -2 },
{ 325, 10, -2 },
{ -425, 10, -2 },
{ -275, 10, -2 },
{ -75, 10, -2 },
{ 525, 10, -2 },
{ -525, 10, -2 },
{ 625, 10, -2 },
{ 325, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -375, 10, -2 },
{ -575, 10, -2 },
{ -575, 10, -2 },
{ 675, 10, -2 },
{ 675, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 375, 10, -2 },
{ 25, 10, -2 },
{ -675, 10, -2 },
{ -675, 10, -2 },
{ 775, 10, -2 },
{ 775, 10, -2 },
{ -725, 10, -2 },
{ 825, 10, -2 },
{ -425, 10, -2 },
{ 237, 10, -2 },
{ 23577, 10, -4 },
{ 16674, 10, -4 },
{ -344, 10, -2 },
{ 444, 10, -2 },
{ -156, 10, -2 },
{ 16674, 10, -4 },
{ 23577, 10, -4 },
{ -6423, 10, -4 },
{ -13326, 10, -4 },
{ -36674, 10, -4 },
{ -43577, 10, -4 },
{ 53577, 10, -4 },
{ 46674, 10, -4 },
{ 56, 10, -2 },
{ 344, 10, -2 },
{ -4725, 10, -3 },
{ -4725, 10, -3 },
{ 46674, 10, -4 },
{ 53577, 10, -4 },
{ 356, 10, -2 },
{ 56, 10, -2 },
{ -187, 10, -2 },
{ -313, 10, -2 },
{ -544, 10, -2 },
{ -544, 10, -2 },
{ 644, 10, -2 },
{ 644, 10, -2 },
{ 137, 10, -2 },
{ -106, 10, -2 },
{ 656, 10, -2 },
{ 344, 10, -2 },
{ 437, 10, -2 },
{ 56, 10, -2 },
{ -706, 10, -2 },
{ -706, 10, -2 },
{ 806, 10, -2 },
{ 806, 10, -2 },
{ 887, 10, -2 },
{ -487, 10, -2 },
{ -394, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
11,
12,
13,
22,
22,
24,
24,
25,
25,
27,
28,
30,
31,
32,
33,
34,
35,
38,
39,
40,
41
},
aid2 {
10,
20,
8,
2,
27,
28,
30,
31,
32,
33,
34,
35,
38,
39,
40,
41,
37,
37,
42,
42,
43,
43
}
}
}
}
}
},
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 { 893, 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 3
},
{
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 19
},
{
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 '00000371F07F39000000000000000000000000000000000000003060
C0000000000000015000001F00100800000D3CE1980E300882C00600880221D218000200002000
000888810808880A363280B11987700024D60198A8079DC8E08E00000000000000000000000000
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 "[(1R)-2-[[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]
-2-oxo-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl]
(2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate"
},
{
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)-2-[(4-fluorophenyl)methyl]-4-pentenoic acid
[(1R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1
-oxopent-4-enyl]amino]-1-phenylethyl] ester"
},
{
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 "[(1R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-
3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl]
(2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate"
},
{
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 "[(1R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]a
mino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl]
(2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate"
},
{
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 "[(1R)-2-[[(2S)-2-[2-oxidanylidene-2-[[(2S)-1-oxidanyl-3-ph
enyl-propan-2-yl]amino]ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl]
(2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate"
},
{
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)-2-(4-fluorobenzyl)pent-4-enoic acid
[(1R)-2-[[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-keto-ethyl]pent-
4-enoyl]amino]-1-phenyl-ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C36H41FN2O5/c1-3-11-29(23-34(41)39-32(25-40)22-26
-13-7-5-8-14-26)35(42)38-24-33(28-15-9-6-10-16-28)44-36(43)30(12-4-2)21-27-17-
19-31(37)20-18-27/h3-10,13-20,29-30,32-33,40H,1-2,11-12,21-25H2,(H,38,42)(H,39
,41)/t29-,30-,32-,33-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RPEFNIPJFTWNOU-ULDMLYOQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 58, 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 "600.29995057"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H41FN2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "600.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C=CCC(CC1=CC=C(C=C1)F)C(=O)OC(CNC(=O)C(CC=C)CC(=O)NC(CC2=C
C=CC=C2)CO)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C=CC[C@@H](CC1=CC=C(C=C1)F)C(=O)O[C@@H](CNC(=O)[C@@H](CC=C
)CC(=O)N[C@@H](CC2=CC=CC=C2)CO)C3=CC=CC=C3"
},
{
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 { 105, 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 "600.29995057"
}
},
count {
heavy-atom 44,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}