PC-Compounds ::= {
{
id {
id cid 71305069
},
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,
90,
91,
92,
93,
94,
95
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
18,
19,
19,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52
},
aid2 {
13,
59,
17,
20,
22,
29,
35,
43,
46,
17,
18,
56,
16,
22,
58,
20,
26,
64,
24,
29,
65,
28,
35,
74,
14,
15,
17,
16,
53,
54,
18,
19,
20,
55,
21,
23,
57,
25,
60,
24,
25,
61,
27,
62,
63,
31,
66,
67,
68,
69,
70,
29,
30,
71,
32,
72,
73,
33,
34,
36,
37,
41,
75,
42,
76,
38,
39,
77,
40,
78,
45,
79,
80,
43,
81,
43,
82,
44,
83,
44,
84,
85,
86,
87,
88,
47,
89,
90,
48,
49,
50,
91,
51,
92,
52,
93,
52,
94,
95
},
order {
single,
single,
double,
double,
double,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 15,
bottom 14,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 9,
top 14,
bottom 20,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 11,
top 27,
bottom 22,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 12,
top 30,
bottom 29,
below 71,
parity counterclockwise,
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,
90,
91,
92,
93,
94,
95
},
conformers {
{
x {
{ 43709, 10, -4 },
{ 62619, 10, -4 },
{ 36626, 10, -4 },
{ 72112, 10, -4 },
{ 95385, 10, -4 },
{ 103485, 10, -4 },
{ 71988, 10, -4 },
{ 46783, 10, -4 },
{ 61955, 10, -4 },
{ 43698, 10, -4 },
{ 78156, 10, -4 },
{ 93328, 10, -4 },
{ 46783, 10, -4 },
{ 54883, 10, -4 },
{ 3732, 10, -3 },
{ 53855, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 44727, 10, -4 },
{ 2866, 10, -3 },
{ 71084, 10, -4 },
{ 2, 10, 0 },
{ 79184, 10, -4 },
{ 2, 10, 0 },
{ 3457, 10, -3 },
{ 88312, 10, -4 },
{ 85228, 10, -4 },
{ 86256, 10, -4 },
{ 761, 10, -2 },
{ 33542, 10, -4 },
{ 75072, 10, -4 },
{ 24414, 10, -4 },
{ 41642, 10, -4 },
{ 102457, 10, -4 },
{ 83172, 10, -4 },
{ 65943, 10, -4 },
{ 110557, 10, -4 },
{ 82144, 10, -4 },
{ 64915, 10, -4 },
{ 23386, 10, -4 },
{ 40614, 10, -4 },
{ 73016, 10, -4 },
{ 31486, 10, -4 },
{ 119686, 10, -4 },
{ 62859, 10, -4 },
{ 61831, 10, -4 },
{ 52703, 10, -4 },
{ 69931, 10, -4 },
{ 51675, 10, -4 },
{ 68903, 10, -4 },
{ 59775, 10, -4 },
{ 57591, 10, -4 },
{ 60846, 10, -4 },
{ 53218, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 61318, 10, -4 },
{ 47866, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 73524, 10, -4 },
{ 14631, 10, -4 },
{ 48721, 10, -4 },
{ 72496, 10, -4 },
{ 28386, 10, -4 },
{ 3306, 10, -3 },
{ 85781, 10, -4 },
{ 93972, 10, -4 },
{ 90844, 10, -4 },
{ 90888, 10, -4 },
{ 69916, 10, -4 },
{ 7459, 10, -3 },
{ 92691, 10, -4 },
{ 19391, 10, -4 },
{ 47302, 10, -4 },
{ 88832, 10, -4 },
{ 60921, 10, -4 },
{ 114033, 10, -4 },
{ 106105, 10, -4 },
{ 87166, 10, -4 },
{ 59256, 10, -4 },
{ 17726, 10, -4 },
{ 45636, 10, -4 },
{ 30848, 10, -4 },
{ 117154, 10, -4 },
{ 125345, 10, -4 },
{ 122217, 10, -4 },
{ 56675, 10, -4 },
{ 61349, 10, -4 },
{ 4768, 10, -3 },
{ 75591, 10, -4 },
{ 46015, 10, -4 },
{ 73926, 10, -4 },
{ 59138, 10, -4 }
},
y {
{ -42994, 10, -4 },
{ -60558, 10, -4 },
{ -3848, 10, -3 },
{ -44866, 10, -4 },
{ -17327, 10, -4 },
{ -11464, 10, -4 },
{ 40574, 10, -4 },
{ -68605, 10, -4 },
{ -30836, 10, -4 },
{ -22669, 10, -4 },
{ -19108, 10, -4 },
{ 2567, 10, -4 },
{ -5251, 10, -3 },
{ -46647, 10, -4 },
{ -55558, 10, -4 },
{ -367, 10, -2 },
{ -60558, 10, -4 },
{ -65558, 10, -4 },
{ -50558, 10, -4 },
{ -32616, 10, -4 },
{ -70558, 10, -4 },
{ -34919, 10, -4 },
{ -55558, 10, -4 },
{ -29055, 10, -4 },
{ -65558, 10, -4 },
{ -18586, 10, -4 },
{ -33138, 10, -4 },
{ -3297, 10, -4 },
{ -13244, 10, -4 },
{ 786, 10, -4 },
{ -8639, 10, -4 },
{ 10733, 10, -4 },
{ -4556, 10, -4 },
{ -2775, 10, -4 },
{ -1516, 10, -4 },
{ 16597, 10, -4 },
{ 14816, 10, -4 },
{ 4347, 10, -4 },
{ 26544, 10, -4 },
{ 24763, 10, -4 },
{ 5391, 10, -4 },
{ 7172, 10, -4 },
{ 30627, 10, -4 },
{ 11255, 10, -4 },
{ 264, 10, -4 },
{ 44657, 10, -4 },
{ 54604, 10, -4 },
{ 58687, 10, -4 },
{ 60468, 10, -4 },
{ 68634, 10, -4 },
{ 70415, 10, -4 },
{ 74498, 10, -4 },
{ -52224, 10, -4 },
{ -44948, 10, -4 },
{ -30532, 10, -4 },
{ -74498, 10, -4 },
{ -44358, 10, -4 },
{ -24669, 10, -4 },
{ -38394, 10, -4 },
{ -76758, 10, -4 },
{ -52458, 10, -4 },
{ -26524, 10, -4 },
{ -68658, 10, -4 },
{ -19034, 10, -4 },
{ -16576, 10, -4 },
{ -18143, 10, -4 },
{ -24599, 10, -4 },
{ -38798, 10, -4 },
{ -3567, 10, -3 },
{ -27479, 10, -4 },
{ -5829, 10, -4 },
{ 1229, 10, -4 },
{ -5227, 10, -4 },
{ 8734, 10, -4 },
{ -8192, 10, -4 },
{ -5307, 10, -4 },
{ 14065, 10, -4 },
{ 11181, 10, -4 },
{ 9481, 10, -4 },
{ 8662, 10, -4 },
{ 3018, 10, -3 },
{ 27295, 10, -4 },
{ 7923, 10, -4 },
{ 10807, 10, -4 },
{ 17422, 10, -4 },
{ -5395, 10, -4 },
{ -2267, 10, -4 },
{ 5924, 10, -4 },
{ 451, 10, -2 },
{ 38644, 10, -4 },
{ 55052, 10, -4 },
{ 57937, 10, -4 },
{ 71166, 10, -4 },
{ 74051, 10, -4 },
{ 80665, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
15,
15,
16,
18,
19,
21,
23,
24,
28,
31,
31,
32,
32,
33,
34,
36,
37,
39,
40,
41,
42,
47,
47,
48,
49,
50,
51
},
aid2 {
1,
18,
19,
9,
21,
23,
25,
25,
11,
12,
33,
34,
36,
37,
41,
42,
39,
40,
43,
43,
44,
44,
48,
49,
50,
51,
52,
52
}
}
}
}
}
},
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 { 121, 10, 1 }
},
{
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 6
},
{
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 16
},
{
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 '00000371F07FB8000000000000000000000000000001600000003060
C1800000000058015400001E00100800000C6CE1980632C682C006008802255250028208002122
00088881CE6C880E6632C4B5BB967828E6D611D8F807BECBE08EA0000000000200004000000000
040000000000000000'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)-N-[(1S)-2-[[(1S)-2-(benzylamino)-1-[[(3R)-3-hydroxy-2
-oxo-indolin-3-yl]methyl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-benzyl
oxyphenyl)-2-(propanoylamino)propanamide"
},
{
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)-N-[(2S)-1-[[(2S)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-y
l]-1-oxo-1-[(phenylmethyl)amino]propan-2-yl]amino]-1-oxopropan-2-yl]-2-(1-oxop
ropylamino)-3-(4-phenylmethoxyphenyl)propanamide"
},
{
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)-N-[(2S)-1-[[(2S)-1-(benzy
lamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]
amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)-2-(propanoylamino)propanami
de"
},
{
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)-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-
oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethox
yphenyl)-2-(propanoylamino)propanamide"
},
{
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)-N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(
3R)-3-oxidanyl-2-oxidanylidene-1H-indol-3-yl]-1-[(phenylmethyl)amino]propan-2-
yl]amino]propan-2-yl]-3-(4-phenylmethoxyphenyl)-2-(propanoylamino)propanamide"
},
{
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)-3-(4-benzoxyphenyl)-N-[(1S)-2-[[(1S)-2-(benzylamino)-
1-[[(3R)-3-hydroxy-2-keto-indolin-3-yl]methyl]-2-keto-ethyl]amino]-2-keto-1-me
thyl-ethyl]-2-propionamido-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C40H43N5O7/c1-3-35(46)43-33(22-27-18-20-30(21-19-
27)52-25-29-14-8-5-9-15-29)38(49)42-26(2)36(47)44-34(37(48)41-24-28-12-6-4-7-1
3-28)23-40(51)31-16-10-11-17-32(31)45-39(40)50/h4-21,26,33-34,51H,3,22-25H2,1-
2H3,(H,41,48)(H,42,49)(H,43,46)(H,44,47)(H,45,50)/t26-,33-,34-,40+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UPCQGZMTNDPEIQ-FJNZMQIUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "705.31624873"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H43N5O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "705.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NC(C)C(=O)NC(CC
3(C4=CC=CC=C4NC3=O)O)C(=O)NCC5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N[C@@H](C)
C(=O)N[C@@H](C[C@]3(C4=CC=CC=C4NC3=O)O)C(=O)NCC5=CC=CC=C5"
},
{
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 { 175, 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 "705.31624873"
}
},
count {
heavy-atom 52,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}