PC-Compounds ::= {
{
id {
id cid 70247646
},
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,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89
},
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,
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,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
27,
27,
28,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47
},
aid2 {
11,
61,
17,
18,
28,
26,
34,
26,
17,
20,
62,
29,
30,
73,
9,
10,
11,
48,
12,
49,
50,
13,
51,
52,
15,
53,
14,
54,
55,
14,
56,
57,
58,
59,
16,
17,
60,
18,
19,
22,
23,
63,
21,
26,
64,
25,
65,
66,
24,
67,
24,
68,
69,
27,
29,
30,
31,
32,
70,
71,
72,
33,
35,
74,
37,
38,
36,
75,
39,
76,
77,
36,
78,
79,
40,
80,
41,
81,
43,
44,
42,
82,
42,
83,
84,
45,
85,
46,
86,
47,
87,
47,
88,
89
},
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 8,
bottom 15,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 17,
bottom 16,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 21,
bottom 26,
below 64,
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,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89
},
conformers {
{
x {
{ 88961, 10, -4 },
{ 59605, 10, -4 },
{ 52927, 10, -4 },
{ 89426, 10, -4 },
{ 76534, 10, -4 },
{ 76069, 10, -4 },
{ 60071, 10, -4 },
{ 85389, 10, -4 },
{ 7871, 10, -3 },
{ 95174, 10, -4 },
{ 82282, 10, -4 },
{ 81817, 10, -4 },
{ 9828, 10, -3 },
{ 91602, 10, -4 },
{ 72497, 10, -4 },
{ 65819, 10, -4 },
{ 6939, 10, -3 },
{ 56034, 10, -4 },
{ 68925, 10, -4 },
{ 72962, 10, -4 },
{ 63177, 10, -4 },
{ 49355, 10, -4 },
{ 62247, 10, -4 },
{ 52462, 10, -4 },
{ 60071, 10, -4 },
{ 79641, 10, -4 },
{ 50608, 10, -4 },
{ 43142, 10, -4 },
{ 65907, 10, -4 },
{ 50608, 10, -4 },
{ 41948, 10, -4 },
{ 36464, 10, -4 },
{ 41948, 10, -4 },
{ 96104, 10, -4 },
{ 33288, 10, -4 },
{ 33288, 10, -4 },
{ 26678, 10, -4 },
{ 3957, 10, -3 },
{ 105889, 10, -4 },
{ 2, 10, 0 },
{ 32892, 10, -4 },
{ 23107, 10, -4 },
{ 112568, 10, -4 },
{ 108996, 10, -4 },
{ 122353, 10, -4 },
{ 118781, 10, -4 },
{ 125459, 10, -4 },
{ 79322, 10, -4 },
{ 73241, 10, -4 },
{ 74885, 10, -4 },
{ 9538, 10, -3 },
{ 101312, 10, -4 },
{ 88349, 10, -4 },
{ 81611, 10, -4 },
{ 75679, 10, -4 },
{ 10375, 10, -3 },
{ 102106, 10, -4 },
{ 96866, 10, -4 },
{ 89289, 10, -4 },
{ 76638, 10, -4 },
{ 95027, 10, -4 },
{ 82136, 10, -4 },
{ 74992, 10, -4 },
{ 68822, 10, -4 },
{ 62972, 10, -4 },
{ 57039, 10, -4 },
{ 43288, 10, -4 },
{ 64173, 10, -4 },
{ 48321, 10, -4 },
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{ 41948, 10, -4 },
{ 41948, 10, -4 },
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{ 27919, 10, -4 },
{ 24752, 10, -4 },
{ 45637, 10, -4 },
{ 13933, 10, -4 },
{ 34818, 10, -4 },
{ 18966, 10, -4 },
{ 110642, 10, -4 },
{ 104855, 10, -4 },
{ 126493, 10, -4 },
{ 120707, 10, -4 },
{ 131526, 10, -4 }
},
y {
{ 9335, 10, -4 },
{ 3148, 10, -4 },
{ 10591, 10, -4 },
{ -17119, 10, -4 },
{ -28686, 10, -4 },
{ -2233, 10, -4 },
{ -394, 10, -2 },
{ 26283, 10, -4 },
{ 33726, 10, -4 },
{ 28345, 10, -4 },
{ 16778, 10, -4 },
{ 43231, 10, -4 },
{ 3785, 10, -3 },
{ 45293, 10, -4 },
{ 14715, 10, -4 },
{ 22158, 10, -4 },
{ 521, 10, -3 },
{ 20096, 10, -4 },
{ 31664, 10, -4 },
{ -11738, 10, -4 },
{ -138, 10, -2 },
{ 27539, 10, -4 },
{ 39107, 10, -4 },
{ 37044, 10, -4 },
{ -23305, 10, -4 },
{ -19181, 10, -4 },
{ -26353, 10, -4 },
{ 8529, 10, -4 },
{ -31353, 10, -4 },
{ -36353, 10, -4 },
{ -21353, 10, -4 },
{ 15972, 10, -4 },
{ -41353, 10, -4 },
{ -24562, 10, -4 },
{ -26353, 10, -4 },
{ -36353, 10, -4 },
{ 1391, 10, -3 },
{ 25477, 10, -4 },
{ -225, 10, -2 },
{ 21353, 10, -4 },
{ 3292, 10, -3 },
{ 30858, 10, -4 },
{ -29943, 10, -4 },
{ -12994, 10, -4 },
{ -2788, 10, -3 },
{ -10932, 10, -4 },
{ -18375, 10, -4 },
{ 25004, 10, -4 },
{ 36646, 10, -4 },
{ 28847, 10, -4 },
{ 22148, 10, -4 },
{ 27472, 10, -4 },
{ 18056, 10, -4 },
{ 49428, 10, -4 },
{ 44104, 10, -4 },
{ 3493, 10, -3 },
{ 42729, 10, -4 },
{ 4857, 10, -3 },
{ 51046, 10, -4 },
{ 10101, 10, -4 },
{ 10613, 10, -4 },
{ -954, 10, -4 },
{ 32942, 10, -4 },
{ -7123, 10, -4 },
{ -7604, 10, -4 },
{ -12927, 10, -4 },
{ 26261, 10, -4 },
{ 45, 10, -1 },
{ 41659, 10, -4 },
{ 5252, 10, -4 },
{ 2776, 10, -4 },
{ -31353, 10, -4 },
{ -45293, 10, -4 },
{ -15153, 10, -4 },
{ -47553, 10, -4 },
{ -27838, 10, -4 },
{ -30314, 10, -4 },
{ -23253, 10, -4 },
{ -39453, 10, -4 },
{ 8016, 10, -4 },
{ 26756, 10, -4 },
{ 20074, 10, -4 },
{ 38813, 10, -4 },
{ 35473, 10, -4 },
{ -35836, 10, -4 },
{ -838, 10, -3 },
{ -32495, 10, -4 },
{ -5039, 10, -4 },
{ -17097, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
11,
15,
16,
16,
18,
19,
20,
22,
23,
25,
25,
27,
27,
30,
31,
32,
32,
33,
35,
37,
38,
39,
39,
40,
41,
43,
44,
45,
46
},
aid2 {
29,
30,
1,
17,
18,
19,
22,
23,
6,
24,
24,
27,
29,
30,
31,
33,
35,
37,
38,
36,
36,
40,
41,
43,
44,
42,
42,
45,
46,
47,
47
}
}
}
}
}
},
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 { 958, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 14
},
{
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 '00000371F07F38000000000000000000000000000001600000003060
C183000000005801F400001E00100800000D3CE19E063CCEF2C99600A80335F75C008288203122
2008D9A1BE6C980E36F6C4B5BB877828E6F611D8E807FAD9F28E80000000000A00000000000000
140000000000000000'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 "benzyl
(2S)-2-[[(2S,3S)-2-(2-benzyloxyphenyl)-3-cyclohexyl-3-hydroxy-propanoyl]amino
]-3-(1H-indol-3-yl)propanoate"
},
{
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)-2-[[(2S,3S)-3-cyclohexyl-3-hydroxy-1-oxo-2-(2-phenylm
ethoxyphenyl)propyl]amino]-3-(1H-indol-3-yl)propanoic acid (phenylmethyl) 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 "benzyl
(2S)-2-[[(2S,3S)-3-cyclohexyl-3-hydroxy-2-(2-phenylmetho
xyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate"
},
{
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 "benzyl
(2S)-2-[[(2S,3S)-3-cyclohexyl-3-hydroxy-2-(2-phenylmethoxyphenyl)propanoyl]am
ino]-3-(1H-indol-3-yl)propanoate"
},
{
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 "(phenylmethyl)
(2S)-2-[[(2S,3S)-3-cyclohexyl-3-oxidanyl-2-(2-phenylmethoxyphenyl)propanoyl]a
mino]-3-(1H-indol-3-yl)propanoate"
},
{
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)-2-[[(2S,3S)-2-(2-benzoxyphenyl)-3-cyclohexyl-3-hydrox
y-propanoyl]amino]-3-(1H-indol-3-yl)propionic acid benzyl 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/C40H42N2O5/c43-38(30-18-8-3-9-19-30)37(33-21-11-1
3-23-36(33)46-26-28-14-4-1-5-15-28)39(44)42-35(40(45)47-27-29-16-6-2-7-17-29)2
4-31-25-41-34-22-12-10-20-32(31)34/h1-2,4-7,10-17,20-23,25,30,35,37-38,41,43H,
3,8-9,18-19,24,26-27H2,(H,42,44)/t35-,37-,38-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FJFBBYVCABLQRD-VRQIXWKPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 79, 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 "630.30937244"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C40H42N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "630.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(CC1)C(C(C2=CC=CC=C2OCC3=CC=CC=C3)C(=O)NC(CC4=CNC5=CC
=CC=C54)C(=O)OCC6=CC=CC=C6)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(CC1)[C@@H]([C@H](C2=CC=CC=C2OCC3=CC=CC=C3)C(=O)N[C@@
H](CC4=CNC5=CC=CC=C54)C(=O)OCC6=CC=CC=C6)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 { 101, 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 "630.30937244"
}
},
count {
heavy-atom 47,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}