PC-Compounds ::= {
{
id {
id cid 44201428
},
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,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
17,
17,
17,
18,
18,
18,
20,
20,
21,
21,
21,
22,
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,
41,
41,
42,
42,
43,
43,
44
},
aid2 {
40,
11,
19,
15,
16,
19,
28,
84,
16,
21,
22,
14,
15,
56,
10,
13,
15,
45,
16,
46,
47,
14,
20,
48,
17,
18,
19,
49,
24,
50,
51,
52,
53,
23,
54,
55,
29,
57,
58,
26,
27,
25,
59,
60,
28,
61,
62,
30,
31,
36,
63,
34,
35,
32,
64,
33,
65,
66,
67,
41,
68,
38,
69,
39,
70,
37,
71,
37,
72,
42,
73,
43,
74,
75,
76,
77,
40,
78,
40,
79,
80,
81,
44,
82,
44,
83,
85
},
order {
single,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 15,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 14,
bottom 20,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 17,
top 19,
bottom 18,
below 49,
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,
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 {
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 68671, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 75252, 10, -4 },
{ 77331, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 77331, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 66592, 10, -4 },
{ 83913, 10, -4 },
{ 97942, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 89282, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 80622, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 97942, 10, -4 },
{ 103312, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 23291, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -75, 10, -1 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ 45, 10, -1 },
{ -15, 10, -1 },
{ 25, 10, -1 },
{ 45, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ -5, 10, -1 },
{ -3, 10, 0 },
{ 3, 10, 0 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ 0, 10, 0 },
{ 55, 10, -1 },
{ 4, 10, 0 },
{ -45, 10, -1 },
{ 4, 10, 0 },
{ 6, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ 15, 10, -1 },
{ -0, 10, 0 },
{ 55, 10, -1 },
{ 7, 10, 0 },
{ 45, 10, -1 },
{ 1, 10, 0 },
{ -6, 10, 0 },
{ -6, 10, 0 },
{ -65, 10, -1 },
{ -35, 10, -1 },
{ 6, 10, 0 },
{ 75, 10, -1 },
{ 7, 10, 0 },
{ 281, 10, -2 },
{ 31077, 10, -4 },
{ 24174, 10, -4 },
{ -81, 10, -2 },
{ -269, 10, -2 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ 1077, 10, -4 },
{ -5826, 10, -4 },
{ -29174, 10, -4 },
{ -36077, 10, -4 },
{ 131, 10, -2 },
{ -3975, 10, -3 },
{ -3975, 10, -3 },
{ 53923, 10, -4 },
{ 60826, 10, -4 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ 431, 10, -2 },
{ 131, 10, -2 },
{ -112, 10, -2 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ -238, 10, -2 },
{ -469, 10, -2 },
{ -469, 10, -2 },
{ 212, 10, -2 },
{ -31, 10, -2 },
{ 488, 10, -2 },
{ 731, 10, -2 },
{ 419, 10, -2 },
{ 512, 10, -2 },
{ 131, 10, -2 },
{ -631, 10, -2 },
{ -631, 10, -2 },
{ -412, 10, -2 },
{ -319, 10, -2 },
{ 569, 10, -2 },
{ 812, 10, -2 },
{ 281, 10, -2 },
{ 731, 10, -2 }
},
style {
annotation {
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,
20,
20,
23,
23,
25,
25,
26,
27,
30,
31,
32,
33,
34,
35,
38,
39,
42,
43
},
aid2 {
10,
2,
18,
26,
27,
30,
31,
34,
35,
32,
33,
38,
39,
37,
37,
42,
43,
40,
40,
44,
44
}
}
}
}
}
},
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 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 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
C0000000000000015000001F00100800000D14E1980E300883C00600880221D218008200002000
00088881080C880A363280B11987300864D60198A8079DC8E08E00000000000000000000000000
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-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-et
hyl]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-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxoethyl]-1-oxopen
t-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-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)a
mino]-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-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoeth
yl]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-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2
-oxidanylidene-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-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-keto-ethyl]pent-4-enoyl]a
mino]-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/c1-3-11-30(24-34(41)39(21-22-40)26-28
-13-7-5-8-14-28)35(42)38-25-33(29-15-9-6-10-16-29)44-36(43)31(12-4-2)23-27-17-
19-32(37)20-18-27/h3-10,13-20,30-31,33,40H,1-2,11-12,21-26H2,(H,38,42)/t30-,31
+,33+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NRZBFZGNFDDGKZ-DNNYKULVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 54, 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)N(CCO)CC
2=CC=CC=C2)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(CCO)CC2=CC=CC=C2)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 { 959, 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 "600.29995057"
}
},
count {
heavy-atom 44,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}