PC-Compounds ::= {
{
id {
id cid 9810101
},
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
},
element {
o,
o,
o,
n,
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,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
39
},
aid2 {
11,
16,
17,
10,
11,
15,
8,
17,
19,
16,
36,
65,
14,
68,
69,
9,
11,
40,
13,
41,
42,
12,
16,
43,
18,
44,
45,
21,
22,
20,
27,
28,
46,
47,
48,
25,
30,
31,
49,
50,
51,
26,
52,
53,
23,
54,
29,
55,
24,
32,
29,
33,
26,
56,
57,
58,
59,
60,
61,
62,
63,
64,
34,
66,
35,
67,
37,
70,
38,
71,
39,
72,
39,
73,
74,
75,
76,
38,
77,
78,
79
},
order {
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,
double,
single,
single,
double,
single,
double,
double,
single,
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
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 11,
bottom 9,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 4,
top 16,
bottom 12,
below 43,
parity counterclockwise,
type tetrahedral
},
planar {
left 25,
ltop 17,
lbottom 56,
right 26,
rtop 57,
rbottom 20,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 50981, 10, -4 },
{ 40981, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 115542, 10, -4 },
{ 115542, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 124603, 10, -4 },
{ 124603, 10, -4 },
{ 2, 10, 0 },
{ 66592, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 54641, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 },
{ 83722, 10, -4 },
{ 85991, 10, -4 },
{ 77522, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 97942, 10, -4 },
{ 83913, 10, -4 },
{ 68671, 10, -4 },
{ 49272, 10, -4 },
{ 5635, 10, -3 },
{ 54081, 10, -4 },
{ 45611, 10, -4 },
{ 35611, 10, -4 },
{ 37881, 10, -4 },
{ 4635, 10, -3 },
{ 97942, 10, -4 },
{ 68671, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 3732, 10, -3 },
{ 31951, 10, -4 },
{ 11547, 10, -3 },
{ 11547, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 12996, 10, -3 },
{ 12996, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -56, 10, -2 },
{ -406, 10, -2 },
{ 44, 10, -2 },
{ -206, 10, -2 },
{ 44, 10, -2 },
{ -406, 10, -2 },
{ 444, 10, -2 },
{ -56, 10, -2 },
{ -106, 10, -2 },
{ -256, 10, -2 },
{ -106, 10, -2 },
{ -206, 10, -2 },
{ -56, 10, -2 },
{ 394, 10, -2 },
{ -256, 10, -2 },
{ -356, 10, -2 },
{ 94, 10, -2 },
{ -256, 10, -2 },
{ 94, 10, -2 },
{ 344, 10, -2 },
{ -106, 10, -2 },
{ 44, 10, -2 },
{ -56, 10, -2 },
{ 44, 10, -2 },
{ 194, 10, -2 },
{ 244, 10, -2 },
{ 4806, 10, -3 },
{ 3074, 10, -3 },
{ 94, 10, -2 },
{ -206, 10, -2 },
{ -356, 10, -2 },
{ -10947, 10, -4 },
{ 9747, 10, -4 },
{ -256, 10, -2 },
{ -406, 10, -2 },
{ -506, 10, -2 },
{ -5808, 10, -4 },
{ 4608, 10, -4 },
{ -356, 10, -2 },
{ -25, 10, -2 },
{ -1535, 10, -3 },
{ -1535, 10, -3 },
{ -194, 10, -2 },
{ -1585, 10, -3 },
{ -1585, 10, -3 },
{ -30969, 10, -4 },
{ -287, 10, -2 },
{ -20231, 10, -4 },
{ 4031, 10, -4 },
{ 125, 10, -2 },
{ 14769, 10, -4 },
{ 33323, 10, -4 },
{ 40226, 10, -4 },
{ -168, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 213, 10, -2 },
{ 4496, 10, -3 },
{ 5343, 10, -3 },
{ 5116, 10, -3 },
{ 3384, 10, -3 },
{ 2537, 10, -3 },
{ 2764, 10, -3 },
{ 156, 10, -2 },
{ -375, 10, -2 },
{ -144, 10, -2 },
{ -387, 10, -2 },
{ 506, 10, -2 },
{ 413, 10, -2 },
{ -17146, 10, -4 },
{ 15946, 10, -4 },
{ -225, 10, -2 },
{ -468, 10, -2 },
{ -506, 10, -2 },
{ -568, 10, -2 },
{ -506, 10, -2 },
{ -8929, 10, -4 },
{ 7729, 10, -4 },
{ -387, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
10,
13,
13,
18,
18,
21,
22,
23,
23,
24,
24,
30,
31,
32,
33,
34,
35,
37
},
aid2 {
5,
4,
21,
22,
30,
31,
23,
29,
24,
32,
29,
33,
34,
35,
37,
38,
39,
39,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 85, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 11
},
{
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 "2021.10.14"
},
value binary '00000371F07FB0000000000000000000000000000000000000003060
C0000000000000C15400001E00100000000CA8C198043200C3C000008802215210008200002000
000888818800C80860328091319420002096008889871888C08EC0000200001000008000040000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-5-amino-N-[(1R)-2-[[(1R)-1-benzyl-2-(methylamino)-2-ox
o-ethyl]-methyl-amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-N,5-dimethyl-hex-2-en
amide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methyl
amino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(2-naphthalenyl)-1-oxopropan-2-yl]-2
-hexenamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-n
aphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-5-amino-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methyl
amino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex
-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-5-azanyl-N,5-dimethyl-N-[(2R)-1-[methyl-[(2R)-1-(methy
lamino)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-naphthalen-2-yl-1-oxidan
ylidene-propan-2-yl]hex-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-5-amino-N-[(1R)-2-[[(1R)-1-benzyl-2-keto-2-(methylamin
o)ethyl]-methyl-amino]-2-keto-1-(2-naphthylmethyl)ethyl]-N,5-dimethyl-hex-2-en
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C32H40N4O3/c1-32(2,33)19-11-16-29(37)35(4)28(22-2
4-17-18-25-14-9-10-15-26(25)20-24)31(39)36(5)27(30(38)34-3)21-23-12-7-6-8-13-2
3/h6-18,20,27-28H,19,21-22,33H2,1-5H3,(H,34,38)/b16-11+/t27-,28-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WURGZWOTGMLDJP-ZCYANPAGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "528.31004115"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H40N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "528.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(CC=CC(=O)N(C)C(CC1=CC2=CC=CC=C2C=C1)C(=O)N(C)C(CC3=C
C=CC=C3)C(=O)NC)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C/C=C/C(=O)N(C)[C@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N(C)[
C@H](CC3=CC=CC=C3)C(=O)NC)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 957, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "528.31004115"
}
},
count {
heavy-atom 39,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}