PC-Compounds ::= {
{
id {
id cid 53297465
},
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,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
26,
26,
26,
27,
27,
27,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51
},
aid2 {
15,
31,
21,
35,
20,
25,
28,
36,
103,
40,
13,
17,
20,
19,
28,
30,
25,
34,
81,
29,
40,
90,
41,
48,
104,
14,
15,
52,
16,
53,
54,
18,
55,
17,
56,
57,
58,
59,
24,
25,
60,
21,
23,
61,
22,
22,
62,
63,
64,
26,
27,
65,
66,
67,
68,
32,
69,
70,
71,
72,
73,
29,
33,
74,
75,
76,
77,
78,
79,
80,
82,
83,
84,
37,
38,
85,
36,
39,
86,
87,
88,
89,
42,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
41,
43,
101,
46,
47,
44,
45,
102,
105,
106,
107,
108,
109,
110,
49,
111,
50,
112,
113,
114,
115,
51,
116,
51,
117,
118
},
order {
single,
single,
single,
single,
double,
double,
double,
single,
single,
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,
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,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 8,
top 14,
bottom 15,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 18,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 15,
top 24,
bottom 25,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 21,
bottom 23,
below 61,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 19,
bottom 22,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 19,
top 27,
bottom 26,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 11,
top 33,
bottom 28,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 10,
top 36,
bottom 39,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 6,
top 42,
bottom 34,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 12,
top 43,
bottom 40,
below 101,
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,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 91263, 10, -4 },
{ 74321, 10, -4 },
{ 54641, 10, -4 },
{ 111478, 10, -4 },
{ 2, 10, 0 },
{ 142089, 10, -4 },
{ 62731, 10, -4 },
{ 106126, 10, -4 },
{ 3732, 10, -3 },
{ 130499, 10, -4 },
{ 156952, 10, -4 },
{ 54641, 10, -4 },
{ 46551, 10, -4 },
{ 54641, 10, -4 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 45981, 10, -4 },
{ 96615, 10, -4 },
{ 72242, 10, -4 },
{ 89184, 10, -4 },
{ 79673, 10, -4 },
{ 94536, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 101968, 10, -4 },
{ 85026, 10, -4 },
{ 113557, 10, -4 },
{ 123068, 10, -4 },
{ 108205, 10, -4 },
{ 63301, 10, -4 },
{ 99888, 10, -4 },
{ 125147, 10, -4 },
{ 3732, 10, -3 },
{ 100773, 10, -4 },
{ 2866, 10, -3 },
{ 134657, 10, -4 },
{ 117715, 10, -4 },
{ 45981, 10, -4 },
{ 14001, 10, -3 },
{ 147441, 10, -4 },
{ 2866, 10, -3 },
{ 145362, 10, -4 },
{ 152794, 10, -4 },
{ 135852, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 164383, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 62215, 10, -4 },
{ 40887, 10, -4 },
{ 43451, 10, -4 },
{ 54641, 10, -4 },
{ 50289, 10, -4 },
{ 43576, 10, -4 },
{ 65706, 10, -4 },
{ 58993, 10, -4 },
{ 45981, 10, -4 },
{ 101223, 10, -4 },
{ 9508, 10, -3 },
{ 82584, 10, -4 },
{ 74788, 10, -4 },
{ 93247, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 105253, 10, -4 },
{ 107716, 10, -4 },
{ 86941, 10, -4 },
{ 79129, 10, -4 },
{ 8311, 10, -3 },
{ 121779, 10, -4 },
{ 10214, 10, -3 },
{ 109494, 10, -4 },
{ 114269, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 31951, 10, -4 },
{ 105953, 10, -4 },
{ 98599, 10, -4 },
{ 93824, 10, -4 },
{ 11925, 10, -3 },
{ 4269, 10, -3 },
{ 98858, 10, -4 },
{ 10667, 10, -3 },
{ 102689, 10, -4 },
{ 12921, 10, -3 },
{ 2866, 10, -3 },
{ 132742, 10, -4 },
{ 140554, 10, -4 },
{ 136573, 10, -4 },
{ 113567, 10, -4 },
{ 113108, 10, -4 },
{ 121864, 10, -4 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 152049, 10, -4 },
{ 144073, 10, -4 },
{ 2, 10, 0 },
{ 158241, 10, -4 },
{ 156942, 10, -4 },
{ 157401, 10, -4 },
{ 148645, 10, -4 },
{ 137767, 10, -4 },
{ 129955, 10, -4 },
{ 133936, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 168532, 10, -4 },
{ 168991, 10, -4 },
{ 160235, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 2322, 10, -4 },
{ 13929, 10, -4 },
{ 10328, 10, -4 },
{ -12678, 10, -4 },
{ 43785, 10, -4 },
{ -22678, 10, -4 },
{ 24733, 10, -4 },
{ 232, 10, -2 },
{ 27312, 10, -4 },
{ -12678, 10, -4 },
{ 37604, 10, -4 },
{ 38115, 10, -4 },
{ 17322, 10, -4 },
{ 232, 10, -2 },
{ 7322, 10, -4 },
{ 3271, 10, -3 },
{ 3271, 10, -3 },
{ 2322, 10, -4 },
{ 30402, 10, -4 },
{ 20109, 10, -4 },
{ 23711, 10, -4 },
{ 26801, 10, -4 },
{ 40183, 10, -4 },
{ 7322, 10, -4 },
{ -7678, 10, -4 },
{ 46875, 10, -4 },
{ 43274, 10, -4 },
{ 34003, 10, -4 },
{ 30913, 10, -4 },
{ 1753, 10, -3 },
{ -7678, 10, -4 },
{ 56656, 10, -4 },
{ 21132, 10, -4 },
{ -22678, 10, -4 },
{ 10839, 10, -4 },
{ -27678, 10, -4 },
{ 18041, 10, -4 },
{ 1444, 10, -3 },
{ -27678, 10, -4 },
{ 34514, 10, -4 },
{ 41205, 10, -4 },
{ -37678, 10, -4 },
{ 50987, 10, -4 },
{ 57678, 10, -4 },
{ 54077, 10, -4 },
{ -42678, 10, -4 },
{ -42678, 10, -4 },
{ 44806, 10, -4 },
{ -52678, 10, -4 },
{ -52678, 10, -4 },
{ -57678, 10, -4 },
{ 13463, 10, -4 },
{ 25722, 10, -4 },
{ 1783, 10, -3 },
{ 1122, 10, -4 },
{ 38876, 10, -4 },
{ 33999, 10, -4 },
{ 33999, 10, -4 },
{ 38876, 10, -4 },
{ 8522, 10, -4 },
{ 34551, 10, -4 },
{ 21795, 10, -4 },
{ 32275, 10, -4 },
{ 30618, 10, -4 },
{ 46248, 10, -4 },
{ 12691, 10, -4 },
{ 10422, 10, -4 },
{ 1952, 10, -4 },
{ 41617, 10, -4 },
{ 49197, 10, -4 },
{ 4917, 10, -3 },
{ 4519, 10, -3 },
{ 37377, 10, -4 },
{ 36977, 10, -4 },
{ 16241, 10, -4 },
{ 11466, 10, -4 },
{ 18819, 10, -4 },
{ -7678, 10, -4 },
{ -13878, 10, -4 },
{ -7678, 10, -4 },
{ -9578, 10, -4 },
{ 57945, 10, -4 },
{ 62721, 10, -4 },
{ 55367, 10, -4 },
{ 23047, 10, -4 },
{ -19578, 10, -4 },
{ 4942, 10, -4 },
{ 8923, 10, -4 },
{ 16736, 10, -4 },
{ 43669, 10, -4 },
{ -21478, 10, -4 },
{ 12145, 10, -4 },
{ 16125, 10, -4 },
{ 23938, 10, -4 },
{ 19048, 10, -4 },
{ 10292, 10, -4 },
{ 9833, 10, -4 },
{ -33048, 10, -4 },
{ -30778, 10, -4 },
{ -22309, 10, -4 },
{ 45354, 10, -4 },
{ 57051, 10, -4 },
{ -16478, 10, -4 },
{ 32051, 10, -4 },
{ 53071, 10, -4 },
{ 61827, 10, -4 },
{ 62286, 10, -4 },
{ 59974, 10, -4 },
{ 55993, 10, -4 },
{ 48181, 10, -4 },
{ -39578, 10, -4 },
{ -39578, 10, -4 },
{ 40199, 10, -4 },
{ 48955, 10, -4 },
{ 49414, 10, -4 },
{ -55778, 10, -4 },
{ -55778, 10, -4 },
{ -63878, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
15,
18,
19,
21,
23,
29,
34,
36,
41,
42,
42,
46,
47,
49,
50
},
aid2 {
52,
1,
24,
9,
2,
27,
11,
10,
6,
12,
46,
47,
49,
50,
51,
51
}
}
}
}
}
},
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 { 11, 10, 2 }
},
{
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 8
},
{
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 4
},
{
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 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 "2021.10.14"
},
value binary '00000371F07FB8000000000000000000000000000001600000003000
00000000000000010000001E00100800000D3CE19806320083C006008802215210000200002000
000888818808880A763680913195700026F6019898079CD8E28E00000000000000000000000000
000000000000000000'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 "(2S)-N-[(1S)-1-[[(2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hyd
roxy-1-methyl-2-phenyl-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin
-1-yl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-meth
yl-propyl]-3-methyl-2-(methylamino)butanamide"
},
{
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 "(2S)-N-[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-
hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidi
nyl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-y
l]-3-methyl-2-(methylamino)butanamide"
},
{
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 "(2S)-N-[(2S)-1-[[(3R,5S
)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-
1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-m
ethoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-met
hyl-2-(methylamino)butanamide"
},
{
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 "(2S)-N-[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-
hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1
-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-y
l]-3-methyl-2-(methylamino)butanamide"
},
{
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 "(2S)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-me
thoxy-2-methyl-3-oxidanylidene-3-[[(1S,2R)-1-oxidanyl-1-phenyl-propan-2-yl]ami
no]propyl]pyrrolidin-1-yl]-5-methyl-1-oxidanylidene-heptan-4-yl]-methyl-amino]
-3-methyl-1-oxidanylidene-butan-2-yl]-3-methyl-2-(methylamino)butanamide"
},
{
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 "(2S)-N-[(1S)-1-[[(2R)-4-[(2S)-2-[(1R,2R)-3-[[(1R,2S)-2-hyd
roxy-1-methyl-2-phenyl-ethyl]amino]-3-keto-1-methoxy-2-methyl-propyl]pyrrolidi
no]-4-keto-2-methoxy-1-[(1S)-1-methylpropyl]butyl]-methyl-carbamoyl]-2-methyl-
propyl]-3-methyl-2-(methylamino)butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42
-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)
41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17
,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34?,35+,36+/m0
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DASWEROEPLKSEI-AWNAIHLBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 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 "717.50404949"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C39H67N5O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "718.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)
OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC"
},
{
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@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N
[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC"
},
{
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 { 15, 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 "717.50404949"
}
},
count {
heavy-atom 51,
atom-chiral 10,
atom-chiral-def 9,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}