PC-Compounds ::= {
{
id {
id cid 5362129
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30
},
aid2 {
15,
16,
47,
16,
21,
26,
21,
9,
13,
15,
17,
19,
43,
9,
10,
11,
31,
12,
32,
13,
33,
34,
14,
35,
36,
14,
37,
38,
16,
39,
40,
41,
17,
18,
42,
44,
45,
46,
20,
21,
48,
22,
49,
50,
23,
51,
52,
24,
25,
27,
53,
28,
54,
29,
55,
56,
30,
57,
30,
58,
59,
60,
61,
62
},
order {
double,
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 10,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 12,
bottom 8,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 10,
bottom 16,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 18,
bottom 15,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 20,
bottom 21,
below 48,
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
},
conformers {
{
x {
{ 85891, 10, -4 },
{ 93897, 10, -4 },
{ 93897, 10, -4 },
{ 62216, 10, -4 },
{ 78689, 10, -4 },
{ 7302, 10, -3 },
{ 72508, 10, -4 },
{ 63509, 10, -4 },
{ 63509, 10, -4 },
{ 7302, 10, -3 },
{ 54047, 10, -4 },
{ 54047, 10, -4 },
{ 78897, 10, -4 },
{ 48211, 10, -4 },
{ 7611, 10, -3 },
{ 88897, 10, -4 },
{ 69418, 10, -4 },
{ 59637, 10, -4 },
{ 65817, 10, -4 },
{ 56036, 10, -4 },
{ 68907, 10, -4 },
{ 49344, 10, -4 },
{ 39563, 10, -4 },
{ 36473, 10, -4 },
{ 32872, 10, -4 },
{ 65306, 10, -4 },
{ 26691, 10, -4 },
{ 2309, 10, -3 },
{ 58615, 10, -4 },
{ 2, 10, 0 },
{ 63498, 10, -4 },
{ 63498, 10, -4 },
{ 78389, 10, -4 },
{ 70498, 10, -4 },
{ 56557, 10, -4 },
{ 48673, 10, -4 },
{ 48673, 10, -4 },
{ 56557, 10, -4 },
{ 81712, 10, -4 },
{ 43602, 10, -4 },
{ 43602, 10, -4 },
{ 6527, 10, -3 },
{ 78573, 10, -4 },
{ 60926, 10, -4 },
{ 53572, 10, -4 },
{ 58348, 10, -4 },
{ 100097, 10, -4 },
{ 63901, 10, -4 },
{ 58358, 10, -4 },
{ 50778, 10, -4 },
{ 47022, 10, -4 },
{ 54602, 10, -4 },
{ 40621, 10, -4 },
{ 34788, 10, -4 },
{ 69123, 10, -4 },
{ 7078, 10, -3 },
{ 24775, 10, -4 },
{ 18942, 10, -4 },
{ 54007, 10, -4 },
{ 54466, 10, -4 },
{ 63222, 10, -4 },
{ 13936, 10, -4 }
},
y {
{ 13919, 10, -4 },
{ 42259, 10, -4 },
{ 24939, 10, -4 },
{ -25317, 10, -4 },
{ -19965, 10, -4 },
{ 25509, 10, -4 },
{ -944, 10, -4 },
{ 38599, 10, -4 },
{ 28599, 10, -4 },
{ 41689, 10, -4 },
{ 41646, 10, -4 },
{ 25552, 10, -4 },
{ 33599, 10, -4 },
{ 33599, 10, -4 },
{ 15998, 10, -4 },
{ 33599, 10, -4 },
{ 8567, 10, -4 },
{ 10646, 10, -4 },
{ -8375, 10, -4 },
{ -6296, 10, -4 },
{ -17886, 10, -4 },
{ -13728, 10, -4 },
{ -11648, 10, -4 },
{ -2138, 10, -4 },
{ -1908, 10, -3 },
{ -34828, 10, -4 },
{ -59, 10, -4 },
{ -17001, 10, -4 },
{ -42259, 10, -4 },
{ -749, 10, -3 },
{ 47099, 10, -4 },
{ 20099, 10, -4 },
{ 44789, 10, -4 },
{ 47353, 10, -4 },
{ 47315, 10, -4 },
{ 44739, 10, -4 },
{ 22459, 10, -4 },
{ 19883, 10, -4 },
{ 28075, 10, -4 },
{ 37746, 10, -4 },
{ 29452, 10, -4 },
{ 3959, 10, -4 },
{ -2233, 10, -4 },
{ 1671, 10, -3 },
{ 11935, 10, -4 },
{ 4581, 10, -4 },
{ 42259, 10, -4 },
{ -2479, 10, -4 },
{ -548, 10, -4 },
{ -3011, 10, -4 },
{ -19476, 10, -4 },
{ -17013, 10, -4 },
{ 247, 10, -3 },
{ -24976, 10, -4 },
{ -39714, 10, -4 },
{ -31917, 10, -4 },
{ 5838, 10, -4 },
{ -21608, 10, -4 },
{ -38111, 10, -4 },
{ -46867, 10, -4 },
{ -46408, 10, -4 },
{ -6201, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
13,
17,
19,
23,
23,
24,
25,
27,
28
},
aid2 {
31,
32,
16,
7,
7,
24,
25,
27,
28,
30,
30
}
}
}
}
}
},
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 { 619, 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 10
},
{
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 '00000371F07B38000000000000000000000000000001E20000003000
00000000160000010000001E00100800000D28E19806320883C00600880221D218000200002000
000888818800880A603280913097600024960098880798D9B39E00000000000000000000000000
000000000001000000'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 "(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-ethoxycarbonyl-3-phenyl-pr
opyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbox
ylic acid"
},
{
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,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan
-2-yl]amino]-1-oxopropyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-ca
rboxylic acid"
},
{
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 "(2S,3aS,6aS)-1-[(2S<
/I>)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3
a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic
acid"
},
{
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 "(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan
-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbo
xylic acid"
},
{
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 "(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxidanylidene-4-p
henyl-butan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrr
ole-2-carboxylic acid"
},
{
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,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carbethoxy-3-phenyl-propyl
]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16
)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7
,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HDACQVRGBOVJII-JBDAPHQKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 14, 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 "416.23112213"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H32N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "416.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H
]3C[C@H]2C(=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 "2021.10.14"
},
value fval { 959, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "416.23112213"
}
},
count {
heavy-atom 30,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}