PC-Compounds ::= {
{
id {
id cid 70075318
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
42,
42,
45,
45,
46,
46,
47,
48,
49,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55
},
aid2 {
49,
50,
20,
74,
22,
28,
41,
51,
43,
53,
44,
102,
44,
15,
17,
18,
16,
19,
23,
22,
25,
71,
21,
28,
72,
27,
40,
44,
47,
50,
16,
22,
56,
57,
58,
19,
59,
60,
20,
61,
62,
63,
64,
21,
65,
24,
66,
26,
67,
68,
29,
69,
70,
31,
32,
33,
34,
35,
28,
30,
73,
36,
37,
38,
39,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
41,
85,
42,
86,
45,
87,
46,
88,
89,
90,
91,
92,
93,
94,
47,
95,
96,
43,
43,
97,
48,
98,
48,
99,
49,
100,
101,
52,
104,
105,
106,
54,
55,
103,
107,
108,
109,
110,
111,
112,
113,
114,
115
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 9,
top 16,
bottom 22,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 18,
bottom 21,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 12,
top 24,
bottom 20,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 13,
top 30,
bottom 28,
below 73,
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
},
conformers {
{
x {
{ 13975, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 124968, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 123923, 10, -4 },
{ 63301, 10, -4 },
{ 133059, 10, -4 },
{ 13475, 10, -3 },
{ 106603, 10, -4 },
{ 138817, 10, -4 },
{ 97942, 10, -4 },
{ 148762, 10, -4 },
{ 132939, 10, -4 },
{ 54641, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 77331, 10, -4 },
{ 71962, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 92573, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 28291, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 86182, 10, -4 },
{ 83913, 10, -4 },
{ 92382, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 80622, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 134348, 10, -4 },
{ 115263, 10, -4 },
{ 141339, 10, -4 },
{ 109703, 10, -4 },
{ 111972, 10, -4 },
{ 103503, 10, -4 },
{ 104142, 10, -4 },
{ 97942, 10, -4 },
{ 91742, 10, -4 },
{ 14941, 10, -3 },
{ 154928, 10, -4 },
{ 148114, 10, -4 },
{ 137955, 10, -4 },
{ 129295, 10, -4 },
{ 127923, 10, -4 }
},
y {
{ -21636, 10, -4 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ 5, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -0, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ -15055, 10, -4 },
{ 5, 10, -1 },
{ 15, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ -25, 10, -1 },
{ -0, 10, 0 },
{ 3, 10, 0 },
{ -3, 10, 0 },
{ -0, 10, 0 },
{ 35, 10, -1 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -5, 10, -1 },
{ 866, 10, -3 },
{ -866, 10, -3 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ -3, 10, 0 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ 45, 10, -1 },
{ -15, 10, -1 },
{ -55, 10, -1 },
{ -55, 10, -1 },
{ -25, 10, -1 },
{ -6, 10, 0 },
{ -29067, 10, -4 },
{ -12976, 10, -4 },
{ 35, 10, -1 },
{ -384, 10, -3 },
{ 6, 10, 0 },
{ -2795, 10, -4 },
{ 425, 10, -3 },
{ -12, 10, -2 },
{ 20826, 10, -4 },
{ 13923, 10, -4 },
{ -826, 10, -4 },
{ 6077, 10, -4 },
{ -8923, 10, -4 },
{ -15826, 10, -4 },
{ 13923, 10, -4 },
{ 20826, 10, -4 },
{ -181, 10, -2 },
{ -312, 10, -2 },
{ 35826, 10, -4 },
{ 28923, 10, -4 },
{ -24174, 10, -4 },
{ -31077, 10, -4 },
{ 112, 10, -2 },
{ -362, 10, -2 },
{ -238, 10, -2 },
{ -38, 10, -2 },
{ -369, 10, -2 },
{ 369, 10, -4 },
{ -81, 10, -2 },
{ -10369, 10, -4 },
{ 1176, 10, -3 },
{ 1403, 10, -3 },
{ 556, 10, -3 },
{ -1176, 10, -3 },
{ -1403, 10, -3 },
{ -556, 10, -3 },
{ 238, 10, -2 },
{ 481, 10, -2 },
{ -419, 10, -2 },
{ -419, 10, -2 },
{ -50369, 10, -4 },
{ -481, 10, -2 },
{ -39631, 10, -4 },
{ -39631, 10, -4 },
{ -481, 10, -2 },
{ -50369, 10, -4 },
{ -3475, 10, -3 },
{ -3475, 10, -3 },
{ 562, 10, -2 },
{ -581, 10, -2 },
{ -581, 10, -2 },
{ -662, 10, -2 },
{ -35132, 10, -4 },
{ -38, 10, -2 },
{ 1824, 10, -4 },
{ 29631, 10, -4 },
{ 381, 10, -2 },
{ 40369, 10, -4 },
{ 6, 10, 0 },
{ 662, 10, -2 },
{ 6, 10, 0 },
{ -8961, 10, -4 },
{ -2147, 10, -4 },
{ 3371, 10, -4 },
{ 7894, 10, -4 },
{ 9266, 10, -4 },
{ 606, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
14,
14,
15,
20,
21,
26,
26,
27,
29,
29,
34,
35,
36,
37,
41,
42,
45,
46,
47
},
aid2 {
49,
50,
47,
50,
22,
2,
12,
34,
35,
13,
36,
37,
41,
42,
45,
46,
43,
43,
48,
48,
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 { 122, 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 11
},
{
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 4
},
{
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 18
},
{
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 '00000371F07FB8004000000000000000000000000001600000003C60
8000000000000001D000001E04100800000DBCE5DE06B28F93C81608AC0325725C0082F8A0612A
38088895BEAC880F763AA4F13B94702A64D611BAA807B0D0B20E20000100000040004000020000
008000000000000000'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)-1-[[(1S,2S)-1-benzyl-3-[(2S)-2-(tert-butylcarbamoyl)
-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-hydroxy-propyl]carbamoyl]-2-
methyl-propyl]-[(2-isopropylthiazol-4-yl)methyl]carbamic acid"
},
{
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)-1-[[(2S,3S)-4-[(2S)-2-[(tert-butylamino)-oxomethyl]-
4-[(3,4-dimethoxyphenyl)methyl]-1-piperazinyl]-3-hydroxy-1-phenylbutan-2-yl]am
ino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-4-thiazolyl)methyl]carbamic acid"
},
{
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 "[(2S)-1-[[(2S,3S)-4-[(2S)-2-(<
I>tert-butylcarbamoyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-hy
droxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-
thiazol-4-yl)methyl]carbamic acid"
},
{
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 "[(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(3,4-
dimethoxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-m
ethyl-1-oxobutan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamic acid"
},
{
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 "[(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(3,4-
dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxidanyl-1-phenyl-butan-2-yl]amino]-3
-methyl-1-oxidanylidene-butan-2-yl]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]ca
rbamic acid"
},
{
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 "[(1S)-1-[[(1S,2S)-1-benzyl-3-[(2S)-2-(tert-butylcarbamoyl)
-4-veratryl-piperazino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]-[(2-isopr
opylthiazol-4-yl)methyl]carbamic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C41H60N6O7S/c1-26(2)36(47(40(51)52)22-30-25-55-39
(42-30)27(3)4)38(50)43-31(19-28-13-11-10-12-14-28)33(48)24-46-18-17-45(23-32(4
6)37(49)44-41(5,6)7)21-29-15-16-34(53-8)35(20-29)54-9/h10-16,20,25-27,31-33,36
,48H,17-19,21-24H2,1-9H3,(H,43,50)(H,44,49)(H,51,52)/t31-,32-,33-,36-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UNMSYULYDYDRMV-RKNDVXSYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "780.42441945"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H60N6O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "781.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=NC(=CS1)CN(C(C(C)C)C(=O)NC(CC2=CC=CC=C2)C(CN3CCN(C
C3C(=O)NC(C)(C)C)CC4=CC(=C(C=C4)OC)OC)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1=NC(=CS1)CN([C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)
[C@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CC(=C(C=C4)OC)OC)O)C(=O)O"
},
{
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 { 185, 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 "780.42441945"
}
},
count {
heavy-atom 55,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}