PC-Compounds ::= {
{
id {
id cid 9552017
},
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
},
element {
cl,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
19,
21,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
28,
30,
30,
31,
31
},
aid2 {
32,
14,
17,
14,
16,
23,
28,
20,
29,
11,
16,
40,
21,
29,
51,
11,
12,
13,
33,
14,
34,
15,
35,
36,
37,
38,
39,
41,
42,
43,
18,
20,
44,
45,
25,
26,
20,
22,
24,
22,
23,
46,
27,
27,
47,
30,
49,
31,
50,
48,
29,
52,
53,
32,
54,
32,
55
},
order {
single,
single,
single,
double,
double,
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 13,
bottom 12,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 10,
bottom 14,
below 34,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 141523, 10, -4 },
{ 106603, 10, -4 },
{ 159224, 10, -4 },
{ 63301, 10, -4 },
{ 141523, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 150583, 10, -4 },
{ 150583, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 77331, 10, -4 },
{ 66592, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 123923, 10, -4 },
{ 109893, 10, -4 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 141451, 10, -4 },
{ 156692, 10, -4 },
{ 152674, 10, -4 },
{ 23291, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ 22327, 10, -4 },
{ 2327, 10, -4 },
{ 17327, 10, -4 },
{ -7673, 10, -4 },
{ 22673, 10, -4 },
{ -7673, 10, -4 },
{ 2085, 10, -4 },
{ 7327, 10, -4 },
{ 198, 10, -3 },
{ -7673, 10, -4 },
{ 2327, 10, -4 },
{ -12673, 10, -4 },
{ -12673, 10, -4 },
{ 7327, 10, -4 },
{ -22673, 10, -4 },
{ 2327, 10, -4 },
{ 7327, 10, -4 },
{ 7327, 10, -4 },
{ 7327, 10, -4 },
{ 2327, 10, -4 },
{ 7327, 10, -4 },
{ 2327, 10, -4 },
{ 17327, 10, -4 },
{ 17327, 10, -4 },
{ 2327, 10, -4 },
{ 17327, 10, -4 },
{ 22327, 10, -4 },
{ 17535, 10, -4 },
{ 7119, 10, -4 },
{ 7327, 10, -4 },
{ 22327, 10, -4 },
{ 17327, 10, -4 },
{ -4573, 10, -4 },
{ -773, 10, -4 },
{ -6847, 10, -4 },
{ -1375, 10, -3 },
{ -18043, 10, -4 },
{ -15773, 10, -4 },
{ -7304, 10, -4 },
{ 13527, 10, -4 },
{ -22673, 10, -4 },
{ -28873, 10, -4 },
{ -22673, 10, -4 },
{ 12076, 10, -4 },
{ 12076, 10, -4 },
{ -3873, 10, -4 },
{ 20427, 10, -4 },
{ 28527, 10, -4 },
{ -3873, 10, -4 },
{ 20427, 10, -4 },
{ -422, 10, -3 },
{ 16474, 10, -4 },
{ 23372, 10, -4 },
{ 4227, 10, -4 },
{ 28527, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
18,
18,
19,
19,
21,
21,
23,
24,
25,
26,
30,
31
},
aid2 {
13,
8,
25,
26,
22,
24,
22,
23,
27,
27,
30,
31,
32,
32
}
}
}
}
}
},
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 { 709, 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 "2021.10.14"
},
value ival 6
},
{
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 2
},
{
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 9
},
{
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 '00000371E07B38000400000000000000000000000000000000003C60
80000000000000B14000001E02100000000D2EE1982632CE82C004008802A5D258028208002527
00088881CF6EC80E2632C5B7BF873928E4D611D8E9879CDCA3CE24000040000010004800008000
002000000000000000'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 "[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]
(2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methyl-pentanoate"
},
{
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,3S)-2-[[(4-chlorophenyl)-oxomethyl]amino]-3-methylpent
anoic acid [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] ester"
},
{
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 "[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]
(2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate"
},
{
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 "[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]
(2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate"
},
{
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 "[2-oxidanylidene-2-(3-oxidanylidene-4H-1,4-benzoxazin-6-yl
)ethyl] (2S,3S)-2-[(4-chlorophenyl)carbonylamino]-3-methyl-pentanoate"
},
{
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,3S)-2-[(4-chlorobenzoyl)amino]-3-methyl-valeric acid
[2-keto-2-(3-keto-4H-1,4-benzoxazin-6-yl)ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H23ClN2O6/c1-3-13(2)21(26-22(29)14-4-7-16(24)8
-5-14)23(30)32-11-18(27)15-6-9-19-17(10-15)25-20(28)12-31-19/h4-10,13,21H,3,11
-12H2,1-2H3,(H,25,28)(H,26,29)/t13-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IWMSCMDMGRNTHY-ZSEKCTLFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "458.1244642"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H23ClN2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "458.9"
},
{
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(=O)OCC(=O)C1=CC2=C(C=C1)OCC(=O)N2)NC(=O)C3=CC=C(
C=C3)Cl"
},
{
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@@H](C(=O)OCC(=O)C1=CC2=C(C=C1)OCC(=O)N2)NC(=O
)C3=CC=C(C=C3)Cl"
},
{
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 { 111, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "458.1244642"
}
},
count {
heavy-atom 32,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}