PC-Compounds ::= {
{
id {
id cid 44201827
},
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,
89,
90,
91,
92,
93,
94,
95
},
element {
f,
o,
o,
o,
o,
o,
n,
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,
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,
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,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
15,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
46,
46,
47,
47,
48,
48,
49
},
aid2 {
45,
13,
24,
16,
24,
25,
39,
94,
10,
16,
56,
22,
23,
67,
25,
29,
32,
11,
13,
50,
14,
51,
52,
16,
17,
19,
53,
54,
55,
18,
22,
20,
21,
24,
57,
25,
58,
59,
23,
27,
31,
60,
61,
26,
62,
63,
28,
64,
65,
66,
30,
38,
68,
69,
33,
70,
35,
36,
37,
71,
72,
34,
73,
40,
74,
39,
75,
76,
34,
77,
78,
41,
79,
42,
80,
43,
44,
46,
81,
82,
83,
84,
85,
45,
86,
45,
87,
47,
88,
48,
89,
90,
91,
49,
92,
49,
93,
95
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 13,
bottom 11,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 16,
top 17,
bottom 19,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 20,
top 24,
bottom 21,
below 57,
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,
89,
90,
91,
92,
93,
94,
95
},
conformers {
{
x {
{ 13842, 10, -3 },
{ 76138, 10, -4 },
{ 79244, 10, -4 },
{ 7971, 10, -3 },
{ 81886, 10, -4 },
{ 121491, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 98349, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 75673, 10, -4 },
{ 66353, 10, -4 },
{ 46783, 10, -4 },
{ 92601, 10, -4 },
{ 72566, 10, -4 },
{ 85458, 10, -4 },
{ 3732, 10, -3 },
{ 68994, 10, -4 },
{ 95708, 10, -4 },
{ 9928, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 82816, 10, -4 },
{ 88564, 10, -4 },
{ 105493, 10, -4 },
{ 2866, 10, -3 },
{ 109065, 10, -4 },
{ 101456, 10, -4 },
{ 2866, 10, -3 },
{ 72101, 10, -4 },
{ 105028, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 112171, 10, -4 },
{ 115743, 10, -4 },
{ 111241, 10, -4 },
{ 1086, 10, -2 },
{ 114813, 10, -4 },
{ 65422, 10, -4 },
{ 121957, 10, -4 },
{ 125528, 10, -4 },
{ 114348, 10, -4 },
{ 11792, 10, -3 },
{ 128635, 10, -4 },
{ 118385, 10, -4 },
{ 124133, 10, -4 },
{ 127705, 10, -4 },
{ 130811, 10, -4 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 79813, 10, -4 },
{ 61089, 10, -4 },
{ 68665, 10, -4 },
{ 5864, 10, -3 },
{ 88461, 10, -4 },
{ 85663, 10, -4 },
{ 91596, 10, -4 },
{ 63525, 10, -4 },
{ 65169, 10, -4 },
{ 95502, 10, -4 },
{ 8957, 10, -3 },
{ 94016, 10, -4 },
{ 101592, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 105699, 10, -4 },
{ 111631, 10, -4 },
{ 2866, 10, -3 },
{ 10125, 10, -3 },
{ 95318, 10, -4 },
{ 2866, 10, -3 },
{ 78168, 10, -4 },
{ 99764, 10, -4 },
{ 10734, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 108031, 10, -4 },
{ 113817, 10, -4 },
{ 104459, 10, -4 },
{ 120077, 10, -4 },
{ 1125, 10, -2 },
{ 67349, 10, -4 },
{ 59356, 10, -4 },
{ 123883, 10, -4 },
{ 129669, 10, -4 },
{ 110207, 10, -4 },
{ 115993, 10, -4 },
{ 122525, 10, -4 },
{ 120311, 10, -4 },
{ 126059, 10, -4 },
{ 131845, 10, -4 },
{ 127558, 10, -4 },
{ 136878, 10, -4 }
},
y {
{ -22097, 10, -4 },
{ -17522, 10, -4 },
{ -8016, 10, -4 },
{ -3447, 10, -3 },
{ 27942, 10, -4 },
{ 9737, 10, -4 },
{ -2636, 10, -4 },
{ -39803, 10, -4 },
{ 22561, 10, -4 },
{ -12141, 10, -4 },
{ -14203, 10, -4 },
{ 8932, 10, -4 },
{ -19584, 10, -4 },
{ -23708, 10, -4 },
{ -22902, 10, -4 },
{ -573, 10, -4 },
{ 10994, 10, -4 },
{ -26756, 10, -4 },
{ 16375, 10, -4 },
{ -13397, 10, -4 },
{ -30346, 10, -4 },
{ -31756, 10, -4 },
{ -36756, 10, -4 },
{ -24965, 10, -4 },
{ 20499, 10, -4 },
{ -11335, 10, -4 },
{ -21756, 10, -4 },
{ -28283, 10, -4 },
{ 32066, 10, -4 },
{ -41756, 10, -4 },
{ 2588, 10, -3 },
{ 15118, 10, -4 },
{ -26756, 10, -4 },
{ -36756, 10, -4 },
{ -18778, 10, -4 },
{ -35726, 10, -4 },
{ 34129, 10, -4 },
{ -183, 10, -3 },
{ 1718, 10, -3 },
{ 33323, 10, -4 },
{ -16716, 10, -4 },
{ -33664, 10, -4 },
{ 43634, 10, -4 },
{ 26686, 10, -4 },
{ -24159, 10, -4 },
{ 232, 10, -4 },
{ 45696, 10, -4 },
{ 28748, 10, -4 },
{ 38253, 10, -4 },
{ -7526, 10, -4 },
{ -8006, 10, -4 },
{ -1333, 10, -3 },
{ 4317, 10, -4 },
{ -2286, 10, -3 },
{ -25336, 10, -4 },
{ 1979, 10, -4 },
{ -18288, 10, -4 },
{ 4797, 10, -4 },
{ 1012, 10, -3 },
{ 19295, 10, -4 },
{ 11496, 10, -4 },
{ -7201, 10, -4 },
{ -12524, 10, -4 },
{ -33622, 10, -4 },
{ -36098, 10, -4 },
{ -31756, 10, -4 },
{ -45696, 10, -4 },
{ -17532, 10, -4 },
{ -12209, 10, -4 },
{ -15556, 10, -4 },
{ 38263, 10, -4 },
{ 3294, 10, -3 },
{ -47956, 10, -4 },
{ 27158, 10, -4 },
{ 11842, 10, -4 },
{ 9366, 10, -4 },
{ -23656, 10, -4 },
{ -39856, 10, -4 },
{ -14164, 10, -4 },
{ -4162, 10, -3 },
{ 2785, 10, -4 },
{ 20457, 10, -4 },
{ 22933, 10, -4 },
{ 39216, 10, -4 },
{ 32044, 10, -4 },
{ -10823, 10, -4 },
{ -38279, 10, -4 },
{ 48249, 10, -4 },
{ 20792, 10, -4 },
{ -4382, 10, -4 },
{ 6126, 10, -4 },
{ 51589, 10, -4 },
{ 24133, 10, -4 },
{ 11016, 10, -4 },
{ 39532, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
12,
14,
14,
15,
18,
18,
23,
27,
28,
28,
30,
33,
35,
36,
37,
37,
41,
42,
43,
44,
47,
48
},
aid2 {
22,
23,
7,
17,
18,
22,
20,
23,
27,
30,
33,
35,
36,
34,
34,
41,
42,
43,
44,
45,
45,
47,
48,
49,
49
}
}
}
}
}
},
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 { 104, 10, 1 }
},
{
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 21
},
{
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 '00000371F07F39000000000000000000000000000001600000003060
C000000000005801F400001F00100800000D28E19E0E3CC8F3C99600A80335F75C008280203102
2008D9A13864980A30F2C09191872008649600D8C8079DD8F28E80000000000200000000000000
040000000000000000'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-(1H-indol-3-yl)propyl]
(2R)-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 "(2R)-2-[(4-fluorophenyl)methyl]-5-hexenoic acid
[(2R)-2-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxoethyl]-1-oxopen
t-4-enyl]amino]-3-(1H-indol-3-yl)propyl] 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-(1H-indol-3-yl)propyl]
(2R)-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 "[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoeth
yl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl]
(2R)-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 "[(2R)-2-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2
-oxidanylidene-ethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl]
(2R)-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 "(2R)-2-(4-fluorobenzyl)hex-5-enoic acid
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-keto-ethyl]pent-4-enoyl]a
mino]-3-(1H-indol-3-yl)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/C40H46FN3O5/c1-3-5-14-32(23-29-17-19-34(41)20-18-
29)40(48)49-28-35(24-33-26-42-37-16-10-9-15-36(33)37)43-39(47)31(11-4-2)25-38(
46)44(21-22-45)27-30-12-7-6-8-13-30/h3-4,6-10,12-13,15-20,26,31-32,35,42,45H,1
-2,5,11,14,21-25,27-28H2,(H,43,47)/t31-,32-,35-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PVEHXQZUOGFZJL-ZGJMHZNISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 64, 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 "667.34214974"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H46FN3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "667.8"
},
{
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)OCC(CC2=CNC3=CC=CC=C32)NC(=O)C
(CC=C)CC(=O)N(CCO)CC4=CC=CC=C4"
},
{
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)OC[C@@H](CC2=CNC3=CC=CC=C3
2)NC(=O)[C@H](CC=C)CC(=O)N(CCO)CC4=CC=CC=C4"
},
{
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 { 112, 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 "667.34214974"
}
},
count {
heavy-atom 49,
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
}
}
}