PC-Compounds ::= {
{
id {
id cid 44201473
},
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,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
17,
17,
19,
19,
19,
21,
21,
22,
22,
23,
23,
23,
24,
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,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45
},
aid2 {
37,
13,
16,
16,
18,
20,
32,
87,
15,
18,
61,
20,
23,
24,
11,
12,
16,
46,
14,
17,
18,
47,
19,
48,
49,
21,
50,
51,
15,
22,
52,
20,
53,
54,
55,
56,
25,
57,
58,
30,
59,
60,
26,
27,
28,
29,
31,
62,
63,
32,
64,
65,
41,
66,
33,
67,
34,
68,
35,
69,
36,
70,
42,
71,
39,
40,
72,
73,
37,
74,
37,
75,
38,
76,
38,
77,
80,
43,
78,
44,
79,
81,
82,
83,
84,
45,
85,
45,
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,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 12,
bottom 16,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 14,
top 17,
bottom 18,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 22,
bottom 15,
below 52,
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,
86,
87,
88
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 75252, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 77331, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 66592, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 83913, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 111972, 10, -4 },
{ 85991, 10, -4 },
{ 80622, 10, -4 },
{ 111972, 10, -4 },
{ 106603, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 23291, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -75, 10, -1 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 45, 10, -1 },
{ -3, 10, 0 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -5, 10, -1 },
{ 3, 10, 0 },
{ 0, 10, 0 },
{ -2, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ -3, 10, 0 },
{ 4, 10, 0 },
{ -45, 10, -1 },
{ 0, 10, 0 },
{ 55, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ 6, 10, 0 },
{ 3, 10, 0 },
{ -6, 10, 0 },
{ -6, 10, 0 },
{ 15, 10, -1 },
{ -0, 10, 0 },
{ -65, 10, -1 },
{ 1, 10, 0 },
{ 55, 10, -1 },
{ 7, 10, 0 },
{ 45, 10, -1 },
{ -3, 10, 0 },
{ 6, 10, 0 },
{ 75, 10, -1 },
{ 7, 10, 0 },
{ -269, 10, -2 },
{ 281, 10, -2 },
{ -3975, 10, -3 },
{ -3975, 10, -3 },
{ -29174, 10, -4 },
{ -36077, 10, -4 },
{ -81, 10, -2 },
{ 31077, 10, -4 },
{ 24174, 10, -4 },
{ 1077, 10, -4 },
{ -5826, 10, -4 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ -2525, 10, -3 },
{ -2525, 10, -3 },
{ 131, 10, -2 },
{ 53923, 10, -4 },
{ 60826, 10, -4 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ 431, 10, -2 },
{ -469, 10, -2 },
{ -469, 10, -2 },
{ 131, 10, -2 },
{ -112, 10, -2 },
{ -412, 10, -2 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ -631, 10, -2 },
{ -631, 10, -2 },
{ 212, 10, -2 },
{ -31, 10, -2 },
{ 488, 10, -2 },
{ 731, 10, -2 },
{ 131, 10, -2 },
{ 419, 10, -2 },
{ 512, 10, -2 },
{ -331, 10, -2 },
{ -238, 10, -2 },
{ 569, 10, -2 },
{ 812, 10, -2 },
{ 281, 10, -2 },
{ 731, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
13,
21,
21,
22,
22,
26,
27,
28,
29,
31,
31,
33,
34,
35,
36,
39,
40,
43,
44
},
aid2 {
11,
14,
2,
26,
27,
28,
29,
33,
34,
35,
36,
39,
40,
37,
37,
38,
38,
43,
44,
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
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 "[(1S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-et
hyl]pent-4-enoyl]amino]-1-phenyl-ethyl]
(2S)-2-[(4-fluorophenyl)methyl]hex-5-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]-5-hexenoic acid
[(1S)-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 "[(1S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)a
mino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl]
(2S)-2-[(4-fluorophenyl)methyl]hex-5-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 "[(1S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoeth
yl]pent-4-enoyl]amino]-1-phenylethyl]
(2S)-2-[(4-fluorophenyl)methyl]hex-5-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 "[(1S)-2-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2
-oxidanylidene-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl]
(2S)-2-[(4-fluorophenyl)methyl]hex-5-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)hex-5-enoic acid
[(1S)-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/C37H43FN2O5/c1-3-5-15-32(24-28-18-20-33(38)21-19-
28)37(44)45-34(30-16-10-7-11-17-30)26-39-36(43)31(12-4-2)25-35(42)40(22-23-41)
27-29-13-8-6-9-14-29/h3-4,6-11,13-14,16-21,31-32,34,41H,1-2,5,12,15,22-27H2,(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 "NOPBTFLPWKCWON-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 { 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 "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=CCCC(CC1=CC=C(C=C1)F)C(=O)OC(CNC(=O)C(CC=C)CC(=O)N(CCO)C
C2=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=CCC[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 "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
}
}
}