PC-Compounds ::= {
{
id {
id cid 67565473
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
29,
34,
13,
15,
18,
20,
18,
19,
30,
35,
30,
11,
18,
45,
19,
21,
53,
11,
12,
14,
36,
13,
37,
16,
38,
39,
40,
41,
42,
43,
44,
17,
19,
46,
47,
48,
49,
22,
50,
51,
24,
25,
26,
23,
30,
52,
27,
28,
29,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
31,
65,
32,
66,
67,
68,
33,
69,
33,
70,
71,
72,
73,
74,
75,
76,
77
},
order {
single,
single,
single,
single,
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 14,
bottom 12,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 10,
bottom 13,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 17,
bottom 19,
below 46,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 23,
bottom 30,
below 52,
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,
72,
73,
74,
75,
76,
77
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 102942, 10, -4 },
{ 92942, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 57932, 10, -4 },
{ 68671, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 108312, 10, -4 },
{ 106042, 10, -4 },
{ 97573, 10, -4 },
{ 87573, 10, -4 },
{ 89842, 10, -4 },
{ 98312, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 }
},
y {
{ 35, 10, -1 },
{ -15, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ 5, 10, -1 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -25, 10, -1 },
{ -15, 10, -1 },
{ -3, 10, 0 },
{ -1, 10, 0 },
{ -3, 10, 0 },
{ -1, 10, 0 },
{ -4, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ 0, 10, 0 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ -634, 10, -3 },
{ -2366, 10, -3 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -45, 10, -1 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ -219, 10, -2 },
{ -181, 10, -2 },
{ -31077, 10, -4 },
{ -24174, 10, -4 },
{ -5251, 10, -4 },
{ -5251, 10, -4 },
{ -24631, 10, -4 },
{ -331, 10, -2 },
{ -35369, 10, -4 },
{ -38, 10, -2 },
{ -162, 10, -2 },
{ -4, 10, 0 },
{ -462, 10, -2 },
{ -4, 10, 0 },
{ -9174, 10, -4 },
{ -16077, 10, -4 },
{ 119, 10, -2 },
{ 19, 10, -2 },
{ 21077, 10, -4 },
{ 14174, 10, -4 },
{ -25369, 10, -4 },
{ -231, 10, -2 },
{ -14631, 10, -4 },
{ -944, 10, -3 },
{ -97, 10, -3 },
{ -324, 10, -3 },
{ -2056, 10, -3 },
{ -2903, 10, -3 },
{ -2676, 10, -3 },
{ -269, 10, -2 },
{ -269, 10, -2 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ -431, 10, -2 },
{ -431, 10, -2 },
{ -512, 10, -2 },
{ 45, 10, -1 },
{ 512, 10, -2 },
{ 45, 10, -1 },
{ 29631, 10, -4 },
{ 381, 10, -2 },
{ 40369, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
15,
21,
22,
22,
27,
28,
31,
32
},
aid2 {
14,
13,
17,
9,
27,
28,
31,
32,
33,
33
}
}
}
}
}
},
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 { 648, 10, 0 }
},
{
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 7
},
{
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 2
},
{
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 17
},
{
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 '00000371F07B38004000000000000000000000000000000000003000
00000000000000010000001E04100000000D7CE5D806B20882C00408880221D218020200002000
10088881C800890A2032A091348F200024D60198880798C8A08E00000000000000000000000000
000000000000000000'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 "methyl
(2S)-2-[[2-[(3S)-2-(tert-butoxycarbonylamino)-3-methyl-pentoxy]-3-phenyl-prop
anoyl]amino]-4-methylsulfanyl-butanoate"
},
{
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)-2-[[2-[(3S)-3-methyl-2-[[(2-methylpropan-2-yl)oxy-oxo
methyl]amino]pentoxy]-1-oxo-3-phenylpropyl]amino]-4-(methylthio)butanoic acid
methyl 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 "methyl
(2S)-2-[[2-[(3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylam
ino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate"
},
{
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 "methyl
(2S)-2-[[2-[(3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3
-phenylpropanoyl]amino]-4-methylsulfanylbutanoate"
},
{
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 "methyl
(2S)-2-[[2-[(3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3
-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoate"
},
{
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 "(2S)-2-[[2-[(3S)-2-(tert-butoxycarbonylamino)-3-methyl-pen
toxy]-3-phenyl-propanoyl]amino]-4-(methylthio)butyric acid methyl 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/C26H42N2O6S/c1-8-18(2)21(28-25(31)34-26(3,4)5)17-
33-22(16-19-12-10-9-11-13-19)23(29)27-20(14-15-35-7)24(30)32-6/h9-13,18,20-22H
,8,14-17H2,1-7H3,(H,27,29)(H,28,31)/t18-,20-,21?,22?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LNCFJYOFJMSHQC-UBHSMVFVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 48, 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 "510.27635824"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H42N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "510.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)OC)NC(=O)OC(C)(
C)C"
},
{
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@H](C)C(COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)OC)NC(
=O)OC(C)(C)C"
},
{
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 { 128, 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 "510.27635824"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}