PC-Compounds ::= {
{
id {
id cid 69649877
},
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
},
element {
s,
o,
o,
o,
o,
o,
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,
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,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
30,
34,
15,
21,
19,
23,
29,
35,
29,
10,
13,
41,
12,
19,
50,
23,
25,
60,
11,
15,
36,
16,
18,
37,
13,
14,
38,
39,
40,
17,
42,
43,
44,
45,
20,
46,
47,
19,
48,
49,
51,
52,
53,
54,
55,
56,
22,
23,
57,
24,
58,
59,
27,
28,
26,
29,
61,
30,
62,
63,
31,
64,
32,
65,
66,
67,
33,
68,
33,
69,
70,
71,
72,
73,
74,
75,
76
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 7,
top 11,
bottom 15,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 18,
bottom 16,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 14,
bottom 13,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 22,
bottom 23,
below 57,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 9,
top 26,
bottom 29,
below 61,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 104176, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 90327, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 98418, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 105109, 10, -4 },
{ 54641, 10, -4 },
{ 100109, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 68671, 10, -4 },
{ 57932, 10, -4 },
{ 84082, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 71962, 10, -4 },
{ 95318, 10, -4 },
{ 103433, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 109257, 10, -4 },
{ 110125, 10, -4 },
{ 8572, 10, -3 },
{ 51541, 10, -4 },
{ 49272, 10, -4 },
{ 57741, 10, -4 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 3732, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 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 },
{ 1116, 10, -3 },
{ 5, 10, -1 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ -1, 10, 0 },
{ -55, 10, -4 },
{ 5, 10, -1 },
{ -15, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -14067, 10, -4 },
{ -1, 10, 0 },
{ -3, 10, 0 },
{ -6636, 10, -4 },
{ -3, 10, 0 },
{ 2024, 10, -4 },
{ -4, 10, 0 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ 0, 10, 0 },
{ -25, 10, -1 },
{ 15, 10, -1 },
{ 2, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -45, 10, -1 },
{ 45, 10, -1 },
{ 35, 10, -1 },
{ -181, 10, -2 },
{ -219, 10, -2 },
{ -6623, 10, -4 },
{ -1975, 10, -3 },
{ -1975, 10, -3 },
{ -38, 10, -2 },
{ -19437, 10, -4 },
{ -17712, 10, -4 },
{ -5251, 10, -4 },
{ -5251, 10, -4 },
{ -31077, 10, -4 },
{ -24174, 10, -4 },
{ -11243, 10, -4 },
{ -2992, 10, -4 },
{ 4094, 10, -4 },
{ -24631, 10, -4 },
{ -331, 10, -2 },
{ -35369, 10, -4 },
{ -4, 10, 0 },
{ -462, 10, -2 },
{ -4, 10, 0 },
{ -162, 10, -2 },
{ -9174, 10, -4 },
{ -16077, 10, -4 },
{ 19, 10, -2 },
{ 119, 10, -2 },
{ 21077, 10, -4 },
{ 14174, 10, -4 },
{ -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-up,
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
21,
24,
24,
25,
27,
28,
31,
32
},
aid2 {
7,
18,
13,
22,
27,
28,
9,
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 { 659, 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 3
},
{
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 '00000371F07B38004000000000000000000000000001600000003000
00000000000000010000001E04100000000D3CE5D806B20882C00408880221D218020200002000
10088881C800880A6032A0913497200024D6019888079CC9A08E00000000000000000000000000
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-[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]pentox
y]-3-phenyl-propanoyl]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-[(2S,3S)-3-methyl-2-[[(2S)-5-oxo-2-pyrrolidinyl
]methylamino]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-[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrol
idin-2-yl]methylamino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutano
ate"
},
{
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-[(2S,3S)-3-methyl-2-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]pentox
y]-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-[(2S,3S)-3-methyl-2-[[(2S)-5-oxidanylidenepyrrolidin-2-yl]methylam
ino]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-[(2S,3S)-2-[[(2S)-5-ketopyrrolidin-2-yl]methyla
mino]-3-methyl-pentoxy]-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/C26H41N3O5S/c1-5-18(2)22(27-16-20-11-12-24(30)28-
20)17-34-23(15-19-9-7-6-8-10-19)25(31)29-21(13-14-35-4)26(32)33-3/h6-10,18,20-
23,27H,5,11-17H2,1-4H3,(H,28,30)(H,29,31)/t18-,20-,21-,22+,23?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XITRCKPQLQPNEJ-GNCJRNFWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "507.27669259"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H41N3O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "507.7"
},
{
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)NCC2CCC(=O)N2"
},
{
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@@H](COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)O
C)NC[C@@H]2CCC(=O)N2"
},
{
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 { 131, 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 "507.27669259"
}
},
count {
heavy-atom 35,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}