PC-Compounds ::= {
{
id {
id cid 44201843
},
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,
86,
87,
88
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
15,
15,
15,
16,
16,
16,
16,
18,
18,
19,
19,
19,
21,
21,
21,
22,
22,
22,
23,
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,
37,
37,
38,
38,
39,
39,
40,
40,
42,
42,
43,
43,
44,
44,
45
},
aid2 {
41,
14,
20,
13,
17,
20,
29,
87,
9,
13,
52,
17,
22,
23,
12,
14,
46,
11,
13,
15,
47,
17,
48,
49,
18,
50,
51,
53,
54,
24,
55,
56,
19,
20,
21,
57,
26,
27,
25,
58,
59,
30,
60,
61,
28,
62,
63,
29,
64,
65,
35,
66,
33,
34,
31,
67,
32,
68,
37,
38,
69,
70,
44,
71,
36,
72,
36,
73,
39,
74,
40,
75,
76,
77,
78,
42,
79,
43,
80,
41,
81,
41,
82,
45,
83,
45,
84,
85,
86,
88
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 14,
bottom 12,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 15,
bottom 13,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 19,
top 20,
bottom 21,
below 57,
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,
86,
87,
88
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 66592, 10, -4 },
{ 68671, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 77331, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 54641, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 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 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 85991, 10, -4 },
{ 80622, 10, -4 },
{ 111972, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 85991, 10, -4 },
{ 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 },
{ 1, 10, 0 },
{ 45, 10, -1 },
{ -0, 10, 0 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ -5, 10, -1 },
{ 15, 10, -1 },
{ -5, 10, -1 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ 4, 10, 0 },
{ -0, 10, 0 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ 55, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -45, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 6, 10, 0 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ 15, 10, -1 },
{ -0, 10, 0 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ 45, 10, -1 },
{ 1, 10, 0 },
{ 55, 10, -1 },
{ 7, 10, 0 },
{ -6, 10, 0 },
{ -6, 10, 0 },
{ -65, 10, -1 },
{ 6, 10, 0 },
{ 75, 10, -1 },
{ -35, 10, -1 },
{ 7, 10, 0 },
{ 31, 10, -2 },
{ 281, 10, -2 },
{ 31077, 10, -4 },
{ 24174, 10, -4 },
{ -9749, 10, -4 },
{ -9749, 10, -4 },
{ 131, 10, -2 },
{ 826, 10, -4 },
{ -6077, 10, -4 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ -362, 10, -2 },
{ -29174, 10, -4 },
{ -36077, 10, -4 },
{ -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 },
{ 212, 10, -2 },
{ -31, 10, -2 },
{ -469, 10, -2 },
{ -469, 10, -2 },
{ 419, 10, -2 },
{ 512, 10, -2 },
{ 131, 10, -2 },
{ 488, 10, -2 },
{ 731, 10, -2 },
{ -631, 10, -2 },
{ -631, 10, -2 },
{ 569, 10, -2 },
{ 812, 10, -2 },
{ -412, 10, -2 },
{ -319, 10, -2 },
{ 281, 10, -2 },
{ 731, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
16,
18,
18,
25,
25,
26,
27,
28,
28,
31,
32,
33,
34,
37,
38,
39,
40,
42,
43
},
aid2 {
7,
11,
21,
26,
27,
33,
34,
31,
32,
37,
38,
36,
36,
39,
40,
42,
43,
41,
41,
45,
45
}
}
}
}
}
},
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 { 909, 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 20
},
{
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
C0000000000000015000001F00100800000D28E1980E300883C00600880221D218008200002000
000888810804880A30328091118720086496009888079DC8E08E00000000000000000000000000
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 "[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-et
hyl]pent-4-enoyl]amino]-3-phenyl-propyl]
(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
[(2R)-2-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxoethyl]-1-oxopen
t-4-enyl]amino]-3-phenylpropyl] 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 "[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)a
mino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl]
(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 "[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoeth
yl]pent-4-enoyl]amino]-3-phenylpropyl]
(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 "[(2R)-2-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2
-oxidanylidene-ethyl]pent-4-enoyl]amino]-3-phenyl-propyl]
(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
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-keto-ethyl]pent-4-enoyl]a
mino]-3-phenyl-propyl] 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/C37H43FN2O5/c1-3-11-31(25-35(42)40(21-22-41)26-30
-15-9-6-10-16-30)36(43)39-34(24-28-13-7-5-8-14-28)27-45-37(44)32(12-4-2)23-29-
17-19-33(38)20-18-29/h3-10,13-20,31-32,34,41H,1-2,11-12,21-27H2,(H,39,43)/t31-
,32+,34-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CXTSOEQWOFLQSC-HWIYEDSRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 59, 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 "614.31560064"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C37H43FN2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "614.7"
},
{
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)OCC(CC2=CC=CC=C2)NC(=O)C(CC=C)C
C(=O)N(CCO)CC3=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)OC[C@@H](CC2=CC=CC=C2)NC(=
O)[C@H](CC=C)CC(=O)N(CCO)CC3=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 "614.31560064"
}
},
count {
heavy-atom 45,
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
}
}
}