PC-Compounds ::= {
{
id {
id cid 71461827
},
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,
96,
97
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
2,
3,
4,
5,
6,
7,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
26,
26,
28,
29,
29,
30,
31,
31,
31,
32,
32,
35,
35,
35,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
46,
46,
47,
47,
48,
48,
49,
49,
52,
53,
54,
54,
54,
55,
55,
55
},
aid2 {
45,
25,
27,
33,
34,
36,
50,
96,
51,
97,
51,
53,
19,
25,
65,
18,
33,
66,
21,
36,
68,
28,
30,
70,
27,
35,
73,
31,
53,
83,
34,
54,
84,
22,
25,
56,
24,
27,
57,
21,
23,
58,
59,
34,
60,
29,
61,
62,
26,
30,
32,
63,
64,
28,
37,
39,
40,
41,
67,
33,
38,
69,
42,
43,
36,
71,
72,
44,
74,
51,
75,
76,
45,
77,
46,
78,
47,
79,
48,
80,
49,
81,
45,
82,
50,
85,
50,
86,
52,
87,
52,
88,
89,
55,
90,
91,
92,
93,
94,
95
},
order {
single,
double,
double,
double,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 12,
top 22,
bottom 25,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 11,
top 24,
bottom 27,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 13,
top 20,
bottom 34,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 16,
top 38,
bottom 33,
below 69,
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,
96,
97
},
conformers {
{
x {
{ 2, 10, 0 },
{ 77189, 10, -4 },
{ 74083, 10, -4 },
{ 86974, 10, -4 },
{ 71906, 10, -4 },
{ 54978, 10, -4 },
{ 79366, 10, -4 },
{ 115864, 10, -4 },
{ 119436, 10, -4 },
{ 93653, 10, -4 },
{ 60726, 10, -4 },
{ 83403, 10, -4 },
{ 71441, 10, -4 },
{ 55443, 10, -4 },
{ 61191, 10, -4 },
{ 106545, 10, -4 },
{ 84798, 10, -4 },
{ 73618, 10, -4 },
{ 57619, 10, -4 },
{ 5855, 10, -3 },
{ 68335, 10, -4 },
{ 66939, 10, -4 },
{ 55443, 10, -4 },
{ 47834, 10, -4 },
{ 70511, 10, -4 },
{ 45981, 10, -4 },
{ 64298, 10, -4 },
{ 45981, 10, -4 },
{ 70046, 10, -4 },
{ 61279, 10, -4 },
{ 99866, 10, -4 },
{ 41156, 10, -4 },
{ 90081, 10, -4 },
{ 75013, 10, -4 },
{ 6787, 10, -3 },
{ 64763, 10, -4 },
{ 3732, 10, -3 },
{ 102973, 10, -4 },
{ 3732, 10, -3 },
{ 79831, 10, -4 },
{ 63367, 10, -4 },
{ 44262, 10, -4 },
{ 31371, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 82937, 10, -4 },
{ 66474, 10, -4 },
{ 37584, 10, -4 },
{ 24692, 10, -4 },
{ 76259, 10, -4 },
{ 112758, 10, -4 },
{ 27799, 10, -4 },
{ 103438, 10, -4 },
{ 91477, 10, -4 },
{ 110116, 10, -4 },
{ 77758, 10, -4 },
{ 63686, 10, -4 },
{ 58344, 10, -4 },
{ 52411, 10, -4 },
{ 64194, 10, -4 },
{ 6147, 10, -3 },
{ 63114, 10, -4 },
{ 42571, 10, -4 },
{ 50147, 10, -4 },
{ 56585, 10, -4 },
{ 85329, 10, -4 },
{ 67479, 10, -4 },
{ 77508, 10, -4 },
{ 9794, 10, -3 },
{ 57369, 10, -4 },
{ 73339, 10, -4 },
{ 71695, 10, -4 },
{ 55124, 10, -4 },
{ 3732, 10, -3 },
{ 102767, 10, -4 },
{ 96834, 10, -4 },
{ 3732, 10, -3 },
{ 83971, 10, -4 },
{ 573, 10, -2 },
{ 50329, 10, -4 },
{ 29444, 10, -4 },
{ 23291, 10, -4 },
{ 112611, 10, -4 },
{ 86724, 10, -4 },
{ 89004, 10, -4 },
{ 62333, 10, -4 },
{ 3951, 10, -3 },
{ 18626, 10, -4 },
{ 23658, 10, -4 },
{ 86862, 10, -4 },
{ 95617, 10, -4 },
{ 96091, 10, -4 },
{ 105502, 10, -4 },
{ 114257, 10, -4 },
{ 114731, 10, -4 },
{ 75225, 10, -4 },
{ 121931, 10, -4 }
},
y {
{ -73835, 10, -4 },
{ 10749, 10, -4 },
{ 1244, 10, -4 },
{ 12811, 10, -4 },
{ -61168, 10, -4 },
{ -29334, 10, -4 },
{ 73161, 10, -4 },
{ 45451, 10, -4 },
{ 28503, 10, -4 },
{ 5368, 10, -4 },
{ 1613, 10, -3 },
{ 29759, 10, -4 },
{ -34715, 10, -4 },
{ -71882, 10, -4 },
{ -10324, 10, -4 },
{ 16935, 10, -4 },
{ -49601, 10, -4 },
{ 27697, 10, -4 },
{ 6624, 10, -4 },
{ -46282, 10, -4 },
{ -4422, 10, -3 },
{ 3514, 10, -3 },
{ -55788, 10, -4 },
{ 4562, 10, -4 },
{ 18192, 10, -4 },
{ -58835, 10, -4 },
{ -819, 10, -4 },
{ -68835, 10, -4 },
{ 44645, 10, -4 },
{ -63835, 10, -4 },
{ 24378, 10, -4 },
{ 12005, 10, -4 },
{ 22316, 10, -4 },
{ -51663, 10, -4 },
{ -17767, 10, -4 },
{ -27272, 10, -4 },
{ -53835, 10, -4 },
{ 33884, 10, -4 },
{ -73835, 10, -4 },
{ 46707, 10, -4 },
{ 52088, 10, -4 },
{ 2151, 10, -3 },
{ 9943, 10, -4 },
{ -58835, 10, -4 },
{ -68835, 10, -4 },
{ 56213, 10, -4 },
{ 61593, 10, -4 },
{ 28954, 10, -4 },
{ 17386, 10, -4 },
{ 63656, 10, -4 },
{ 35946, 10, -4 },
{ 26891, 10, -4 },
{ 743, 10, -3 },
{ -57044, 10, -4 },
{ -13, 10, -4 },
{ 23082, 10, -4 },
{ 7903, 10, -4 },
{ -40086, 10, -4 },
{ -45409, 10, -4 },
{ -39606, 10, -4 },
{ 3806, 10, -3 },
{ 30261, 10, -4 },
{ 1286, 10, -4 },
{ -119, 10, -3 },
{ 20744, 10, -4 },
{ 35652, 10, -4 },
{ -63835, 10, -4 },
{ -33436, 10, -4 },
{ 18485, 10, -4 },
{ -77776, 10, -4 },
{ -20687, 10, -4 },
{ -12888, 10, -4 },
{ -11602, 10, -4 },
{ -47635, 10, -4 },
{ 4008, 10, -3 },
{ 34757, 10, -4 },
{ -80035, 10, -4 },
{ 42093, 10, -4 },
{ 5081, 10, -3 },
{ 22789, 10, -4 },
{ 405, 10, -3 },
{ -55735, 10, -4 },
{ 18214, 10, -4 },
{ -43708, 10, -4 },
{ 57491, 10, -4 },
{ 66208, 10, -4 },
{ 34847, 10, -4 },
{ 16107, 10, -4 },
{ 31506, 10, -4 },
{ -61185, 10, -4 },
{ -61659, 10, -4 },
{ -52904, 10, -4 },
{ -4154, 10, -4 },
{ -4628, 10, -4 },
{ 4128, 10, -4 },
{ 77776, 10, -4 },
{ 4673, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
18,
19,
21,
23,
23,
26,
26,
28,
29,
29,
31,
32,
32,
37,
39,
40,
41,
42,
43,
44,
46,
47,
48,
49
},
aid2 {
28,
30,
12,
11,
13,
26,
30,
28,
37,
39,
40,
41,
16,
42,
43,
44,
45,
46,
47,
48,
49,
45,
50,
50,
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 { 136, 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 9
},
{
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 9
},
{
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 18
},
{
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 '00000371F07FBC000400000000000000000000000001600000003060
C000000000005801F400001E02100800000C2EC19E243ECEF2C99200A80335F75C008280203127
2008D9A1BE6E980866FAC393B394700866D611C8D807BFC9E08EA4000000020200004800000004
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 "(3S)-3-acetamido-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[2-[[(1S)-1
-[(6-chloro-1H-indol-3-yl)methyl]-2-(methylamino)-2-oxo-ethyl]amino]-2-oxo-eth
yl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-4-
oxo-butanoic 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 "(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-(6-chlor
o-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-o
xo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-ox
obutanoic 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 "(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-
[[2-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropa
n-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyp
henyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic 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 "(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-(6-chlor
o-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-o
xo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-ox
obutanoic 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 "(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-(6-chlor
anyl-1H-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-2-oxida
nylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-(4-hydroxy
phenyl)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic 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 "(3S)-3-acetamido-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[2-[[(1S)-1
-[(6-chloro-1H-indol-3-yl)methyl]-2-keto-2-(methylamino)ethyl]amino]-2-keto-et
hyl]amino]-2-keto-ethyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-4-keto-
butyric 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/C38H42ClN7O9/c1-21(47)43-32(18-34(50)51)38(55)46-
30(15-23-8-11-26(48)12-9-23)37(54)45-29(14-22-6-4-3-5-7-22)36(53)42-20-33(49)4
4-31(35(52)40-2)16-24-19-41-28-17-25(39)10-13-27(24)28/h3-13,17,19,29-32,41,48
H,14-16,18,20H2,1-2H3,(H,40,52)(H,42,53)(H,43,47)(H,44,49)(H,45,54)(H,46,55)(H
,50,51)/t29-,30-,31-,32-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RWBJJOCAPDVLKF-YDPTYEFTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "775.2732536"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C38H42ClN7O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "776.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=CC
=C2)C(=O)NCC(=O)NC(CC3=CNC4=C3C=CC(=C4)Cl)C(=O)NC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[
C@@H](CC2=CC=CC=C2)C(=O)NCC(=O)N[C@@H](CC3=CNC4=C3C=CC(=C4)Cl)C(=O)NC"
},
{
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 { 248, 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 "775.2732536"
}
},
count {
heavy-atom 55,
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
}
}
}