PC-Compounds ::= {
{
id {
id cid 70249484
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
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,
13,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
25,
25,
26,
26,
27,
27,
28,
29,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35
},
aid2 {
9,
51,
17,
20,
33,
24,
64,
24,
17,
19,
52,
29,
30,
61,
9,
10,
11,
36,
15,
37,
12,
38,
39,
13,
40,
41,
14,
42,
43,
14,
44,
45,
46,
47,
16,
17,
48,
18,
49,
50,
20,
22,
21,
24,
53,
25,
23,
54,
55,
26,
56,
27,
29,
28,
57,
28,
58,
30,
31,
59,
60,
32,
34,
62,
35,
63,
65,
66,
67,
35,
68,
69
},
order {
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 8,
bottom 15,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 9,
top 16,
bottom 17,
below 48,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 21,
bottom 24,
below 53,
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
},
conformers {
{
x {
{ 59209, 10, -4 },
{ 79244, 10, -4 },
{ 105028, 10, -4 },
{ 76138, 10, -4 },
{ 63246, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 72101, 10, -4 },
{ 68994, 10, -4 },
{ 65422, 10, -4 },
{ 81886, 10, -4 },
{ 68529, 10, -4 },
{ 84993, 10, -4 },
{ 78314, 10, -4 },
{ 75673, 10, -4 },
{ 85458, 10, -4 },
{ 72566, 10, -4 },
{ 92136, 10, -4 },
{ 59674, 10, -4 },
{ 101921, 10, -4 },
{ 49889, 10, -4 },
{ 8903, 10, -3 },
{ 46783, 10, -4 },
{ 66353, 10, -4 },
{ 1086, 10, -2 },
{ 95708, 10, -4 },
{ 3732, 10, -3 },
{ 105493, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 114813, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 76242, 10, -4 },
{ 64854, 10, -4 },
{ 59953, 10, -4 },
{ 61597, 10, -4 },
{ 82092, 10, -4 },
{ 88024, 10, -4 },
{ 68323, 10, -4 },
{ 62391, 10, -4 },
{ 90462, 10, -4 },
{ 88818, 10, -4 },
{ 83578, 10, -4 },
{ 76002, 10, -4 },
{ 69606, 10, -4 },
{ 90721, 10, -4 },
{ 83145, 10, -4 },
{ 55069, 10, -4 },
{ 5864, 10, -3 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 82963, 10, -4 },
{ 114666, 10, -4 },
{ 93782, 10, -4 },
{ 109634, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 80279, 10, -4 },
{ 116091, 10, -4 },
{ 12088, 10, -3 },
{ 113534, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 14715, 10, -4 },
{ -7614, 10, -4 },
{ 15521, 10, -4 },
{ -17119, 10, -4 },
{ -28686, 10, -4 },
{ -2233, 10, -4 },
{ -394, 10, -2 },
{ 26283, 10, -4 },
{ 16778, 10, -4 },
{ 33726, 10, -4 },
{ 28345, 10, -4 },
{ 43231, 10, -4 },
{ 3785, 10, -3 },
{ 45293, 10, -4 },
{ 9335, 10, -4 },
{ 11397, 10, -4 },
{ -171, 10, -4 },
{ 3954, 10, -4 },
{ -11738, 10, -4 },
{ 6016, 10, -4 },
{ -138, 10, -2 },
{ -5551, 10, -4 },
{ -23305, 10, -4 },
{ -19181, 10, -4 },
{ -1427, 10, -4 },
{ -12994, 10, -4 },
{ -26353, 10, -4 },
{ -10932, 10, -4 },
{ -31353, 10, -4 },
{ -36353, 10, -4 },
{ -21353, 10, -4 },
{ -41353, 10, -4 },
{ 17583, 10, -4 },
{ -26353, 10, -4 },
{ -36353, 10, -4 },
{ 21668, 10, -4 },
{ 21392, 10, -4 },
{ 36646, 10, -4 },
{ 28847, 10, -4 },
{ 22148, 10, -4 },
{ 27472, 10, -4 },
{ 49428, 10, -4 },
{ 44104, 10, -4 },
{ 3493, 10, -3 },
{ 42729, 10, -4 },
{ 4857, 10, -3 },
{ 51046, 10, -4 },
{ 8056, 10, -4 },
{ 14673, 10, -4 },
{ 17149, 10, -4 },
{ 1933, 10, -3 },
{ 2382, 10, -4 },
{ -7123, 10, -4 },
{ -7604, 10, -4 },
{ -12927, 10, -4 },
{ -683, 10, -3 },
{ -148, 10, -4 },
{ -18888, 10, -4 },
{ -15547, 10, -4 },
{ -31353, 10, -4 },
{ -45293, 10, -4 },
{ -15153, 10, -4 },
{ -47553, 10, -4 },
{ -21734, 10, -4 },
{ 11517, 10, -4 },
{ 18862, 10, -4 },
{ 2365, 10, -3 },
{ -23253, 10, -4 },
{ -39453, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
15,
18,
18,
19,
20,
22,
23,
23,
25,
26,
27,
27,
30,
31,
32,
34
},
aid2 {
29,
30,
1,
16,
20,
22,
6,
25,
26,
27,
29,
28,
28,
30,
31,
32,
34,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 697, 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 5
},
{
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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371F07B38000000000000000000000000000001600000003060
C000000000005801F400001E00100800000D3CE19E063ECEF2C99600A80335F75C008288203122
2008D9A1BE6C980E36F6C4B1BB84702866F611D8E80798FDFECE80000000000A00000000000000
140000000000000000'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 "(2S)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl
]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid"
},
{
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-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl
]-1-oxopropyl]amino]-3-(1H-indol-3-yl)propanoic acid"
},
{
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 "(2S)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl
)methyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid"
},
{
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 "(2S)-2-[[3-cyclohexyl-3-hydroxy-2-[(2-methoxyphenyl)methyl
]propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid"
},
{
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 "(2S)-2-[[3-cyclohexyl-2-[(2-methoxyphenyl)methyl]-3-oxidan
yl-propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid"
},
{
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-[(3-cyclohexyl-3-hydroxy-2-o-anisyl-propanoyl)amino
]-3-(1H-indol-3-yl)propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H34N2O5/c1-35-25-14-8-5-11-19(25)15-22(26(31)1
8-9-3-2-4-10-18)27(32)30-24(28(33)34)16-20-17-29-23-13-7-6-12-21(20)23/h5-8,11
-14,17-18,22,24,26,29,31H,2-4,9-10,15-16H2,1H3,(H,30,32)(H,33,34)/t22?,24-,26?
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LDXZHFWJDYQBPO-NEQFMPMPSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "478.24677219"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H34N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "478.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1CC(C(C2CCCCC2)O)C(=O)NC(CC3=CNC4=CC=CC=C43)C(
=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1CC(C(C2CCCCC2)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C
43)C(=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 "2021.05.07"
},
value fval { 112, 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 "478.24677219"
}
},
count {
heavy-atom 35,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}