PC-Compounds ::= {
{
id {
id cid 29971756
},
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
},
element {
s,
o,
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,
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
},
charge {
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
5,
6,
21,
26,
12,
15,
23,
27,
20,
23,
10,
39,
40,
41,
17,
20,
54,
11,
12,
33,
13,
14,
34,
35,
36,
16,
37,
38,
42,
43,
44,
18,
20,
45,
46,
47,
48,
19,
23,
49,
22,
50,
51,
21,
52,
53,
55,
56,
24,
25,
28,
57,
29,
58,
59,
60,
61,
31,
32,
62,
30,
63,
30,
64,
65,
66,
67,
68,
69,
70,
71
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
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,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 11,
bottom 12,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 14,
bottom 13,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 20,
bottom 18,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 9,
top 19,
bottom 23,
below 49,
parity clockwise,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 68671, 10, -4 },
{ 57932, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 },
{ 68862, 10, -4 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 3732, 10, -3 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 5135, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 5135, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 57932, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 }
},
y {
{ 35, 10, -1 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ 5, 10, -1 },
{ 4366, 10, -3 },
{ 2634, 10, -3 },
{ 15, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -15, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -1, 10, 0 },
{ -4, 10, 0 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ 2, 10, 0 },
{ 0, 10, 0 },
{ 3, 10, 0 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -45, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ -181, 10, -2 },
{ -219, 10, -2 },
{ -5251, 10, -4 },
{ -5251, 10, -4 },
{ -31077, 10, -4 },
{ -24174, 10, -4 },
{ -69, 10, -2 },
{ -15369, 10, -4 },
{ -4631, 10, -4 },
{ -24631, 10, -4 },
{ -331, 10, -2 },
{ -35369, 10, -4 },
{ -162, 10, -2 },
{ -4, 10, 0 },
{ -462, 10, -2 },
{ -4, 10, 0 },
{ 119, 10, -2 },
{ -9174, 10, -4 },
{ -16077, 10, -4 },
{ 21077, 10, -4 },
{ 14174, 10, -4 },
{ 19, 10, -2 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ -269, 10, -2 },
{ -269, 10, -2 },
{ 45369, 10, -4 },
{ 431, 10, -2 },
{ 34631, 10, -4 },
{ 381, 10, -2 },
{ -431, 10, -2 },
{ -431, 10, -2 },
{ -512, 10, -2 },
{ 45, 10, -1 },
{ 512, 10, -2 },
{ 45, 10, -1 },
{ 24631, 10, -4 },
{ 269, 10, -2 },
{ 35369, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
15,
17,
22,
22,
24,
25,
28,
29
},
aid2 {
8,
14,
2,
9,
24,
25,
28,
29,
30,
30
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 671, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 15
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07B38004000000000000000000000000000000000003000
00000000000000010000001E04100000000D3CE5D806B20882C0040A880221D218724200002000
10088881C800880A2032A0913487200024D60198880798C8A08E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S,2S)-1-[[(1R)-1-benzyl-2-[[(1S)-1-isopropoxycarbonyl-3
-methylsulfonyl-propyl]amino]-2-oxo-ethoxy]methyl]-2-methyl-butyl]ammonium"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3S)-3-methyl-1-[(2R)-1-[[(2S)-4-methylsulfonyl-1-oxo-
1-propan-2-yloxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxypentan-2-yl]amm
onium"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3S)-3-methyl-1-[(2R)-1-[[(2S<
/I>)-4-methylsulfonyl-1-oxo-1-propan-2-yloxybutan-2-yl]amino]-1-oxo-3-phenylpr
opan-2-yl]oxypentan-2-yl]azanium"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3S)-3-methyl-1-[(2R)-1-[[(2S)-4-methylsulfonyl-1-oxo-
1-propan-2-yloxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxypentan-2-yl]aza
nium"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(2S,3S)-3-methyl-1-[(2R)-1-[[(2S)-4-methylsulfonyl-1-oxid
anylidene-1-propan-2-yloxy-butan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2
-yl]oxy-pentan-2-yl]azanium"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(1S,2S)-1-[[(1R)-1-benzyl-2-[[(1S)-1-isopropoxycarbonyl-3
-mesyl-propyl]amino]-2-keto-ethoxy]methyl]-2-methyl-butyl]ammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H38N2O6S/c1-6-17(4)19(24)15-30-21(14-18-10-8-7
-9-11-18)22(26)25-20(12-13-32(5,28)29)23(27)31-16(2)3/h7-11,16-17,19-21H,6,12-
15,24H2,1-5H3,(H,25,26)/p+1/t17-,19+,20-,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MQEDDQFPLNXNGS-FYZZASKESA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 27, 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 "471.25288314"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H39N2O6S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)
[NH3+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC[C@H](C)[C@@H](CO[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)
(=O)C)C(=O)OC(C)C)[NH3+]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 135, 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 "471.25288314"
}
},
count {
heavy-atom 32,
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
}
}
}