PC-Compounds ::= {
{
id {
id cid 70683451
},
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
},
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,
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,
4,
5,
6,
6,
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,
18,
18,
19,
20,
21,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
26,
28,
28,
29,
30,
30,
30,
31,
31,
32,
32,
34,
34,
35,
35,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
43,
43,
43,
43,
44,
44,
44,
46,
46,
46
},
aid2 {
17,
23,
27,
36,
72,
33,
40,
45,
45,
13,
23,
51,
17,
18,
53,
19,
20,
56,
27,
67,
68,
33,
37,
71,
14,
17,
47,
15,
48,
49,
16,
20,
19,
22,
21,
27,
50,
24,
52,
25,
54,
55,
28,
57,
26,
29,
58,
31,
32,
30,
59,
60,
29,
61,
62,
33,
63,
64,
34,
65,
35,
66,
36,
69,
36,
70,
38,
39,
41,
73,
42,
74,
41,
42,
75,
76,
44,
45,
77,
78,
46,
79,
80,
81,
82,
83
},
order {
double,
double,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 8,
top 14,
bottom 17,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 9,
top 21,
bottom 27,
below 50,
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
},
conformers {
{
x {
{ 72566, 10, -4 },
{ 79244, 10, -4 },
{ 55637, 10, -4 },
{ 81421, 10, -4 },
{ 96173, 10, -4 },
{ 135779, 10, -4 },
{ 14867, 10, -3 },
{ 66353, 10, -4 },
{ 56103, 10, -4 },
{ 46783, 10, -4 },
{ 42746, 10, -4 },
{ 109065, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 62781, 10, -4 },
{ 59209, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 68994, 10, -4 },
{ 2866, 10, -3 },
{ 76138, 10, -4 },
{ 2866, 10, -3 },
{ 72101, 10, -4 },
{ 82816, 10, -4 },
{ 52531, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 92601, 10, -4 },
{ 65422, 10, -4 },
{ 81886, 10, -4 },
{ 9928, 10, -3 },
{ 68529, 10, -4 },
{ 84993, 10, -4 },
{ 78314, 10, -4 },
{ 115743, 10, -4 },
{ 125528, 10, -4 },
{ 112637, 10, -4 },
{ 1291, 10, -2 },
{ 132207, 10, -4 },
{ 119315, 10, -4 },
{ 152242, 10, -4 },
{ 162027, 10, -4 },
{ 145564, 10, -4 },
{ 168706, 10, -4 },
{ 57748, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 53142, 10, -4 },
{ 64427, 10, -4 },
{ 58819, 10, -4 },
{ 50036, 10, -4 },
{ 692, 10, -2 },
{ 75132, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 77553, 10, -4 },
{ 85129, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 97865, 10, -4 },
{ 90289, 10, -4 },
{ 59356, 10, -4 },
{ 86027, 10, -4 },
{ 38605, 10, -4 },
{ 4082, 10, -3 },
{ 64388, 10, -4 },
{ 91059, 10, -4 },
{ 110991, 10, -4 },
{ 87488, 10, -4 },
{ 127454, 10, -4 },
{ 10657, 10, -3 },
{ 138274, 10, -4 },
{ 117389, 10, -4 },
{ 146979, 10, -4 },
{ 154555, 10, -4 },
{ 167291, 10, -4 },
{ 159715, 10, -4 },
{ 164091, 10, -4 },
{ 172846, 10, -4 },
{ 17332, 10, -3 }
},
y {
{ 5998, 10, -4 },
{ -1445, 10, -4 },
{ 37832, 10, -4 },
{ 60967, 10, -4 },
{ -33279, 10, -4 },
{ -51484, 10, -4 },
{ -39916, 10, -4 },
{ -13012, 10, -4 },
{ 11379, 10, -4 },
{ -33231, 10, -4 },
{ 26265, 10, -4 },
{ -21712, 10, -4 },
{ -5569, 10, -4 },
{ -7632, 10, -4 },
{ -17137, 10, -4 },
{ -20184, 10, -4 },
{ 3936, 10, -4 },
{ 20884, 10, -4 },
{ -30184, 10, -4 },
{ -25184, 10, -4 },
{ 22946, 10, -4 },
{ -15184, 10, -4 },
{ -1095, 10, -3 },
{ -35184, 10, -4 },
{ 32451, 10, -4 },
{ -18393, 10, -4 },
{ 28327, 10, -4 },
{ -20184, 10, -4 },
{ -30184, 10, -4 },
{ -16331, 10, -4 },
{ 39894, 10, -4 },
{ 34514, 10, -4 },
{ -23774, 10, -4 },
{ 494, 10, -2 },
{ 44019, 10, -4 },
{ 51462, 10, -4 },
{ -29155, 10, -4 },
{ -27093, 10, -4 },
{ -3866, 10, -3 },
{ -44041, 10, -4 },
{ -34536, 10, -4 },
{ -46103, 10, -4 },
{ -56865, 10, -4 },
{ -54803, 10, -4 },
{ -49422, 10, -4 },
{ -62246, 10, -4 },
{ -11463, 10, -4 },
{ -1435, 10, -4 },
{ -6758, 10, -4 },
{ 19606, 10, -4 },
{ -18906, 10, -4 },
{ -25184, 10, -4 },
{ 101, 10, -2 },
{ 1675, 10, -3 },
{ 22073, 10, -4 },
{ -39125, 10, -4 },
{ -8984, 10, -4 },
{ -41384, 10, -4 },
{ -2167, 10, -3 },
{ -24146, 10, -4 },
{ -17084, 10, -4 },
{ -33284, 10, -4 },
{ -13055, 10, -4 },
{ -10578, 10, -4 },
{ 38616, 10, -4 },
{ 29899, 10, -4 },
{ 3088, 10, -3 },
{ 20372, 10, -4 },
{ 54014, 10, -4 },
{ 45297, 10, -4 },
{ -15819, 10, -4 },
{ 62246, 10, -4 },
{ -21199, 10, -4 },
{ -39939, 10, -4 },
{ -33257, 10, -4 },
{ -51996, 10, -4 },
{ -60141, 10, -4 },
{ -62617, 10, -4 },
{ -51526, 10, -4 },
{ -4905, 10, -3 },
{ -66386, 10, -4 },
{ -6686, 10, -3 },
{ -58105, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
13,
15,
15,
16,
16,
18,
19,
22,
24,
25,
25,
28,
31,
32,
34,
35,
37,
37,
38,
39,
40,
40
},
aid2 {
19,
20,
8,
16,
20,
19,
22,
9,
24,
28,
29,
31,
32,
29,
34,
35,
36,
36,
38,
39,
41,
42,
41,
42
}
}
}
}
}
},
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 { 104, 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
C000000000005801F400001E00100800000C2CC19E043ECEF2C99600A80335F75C008288203122
2008D9A1BE6C980C66F2C6B1BB967A28E4D611C8F807BDC9E08EA0400000000200004080000000
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 "[4-[[4-[[(1S)-2-[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]
-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-oxo-butanoyl]
amino]phenyl] butanoate"
},
{
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 "butanoic acid
[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-
(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutyl]amino]phenyl] ester"
},
{
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 "[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyp
henyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino
]-4-oxobutanoyl]amino]phenyl] butanoate"
},
{
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 "[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopr
opan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino
]phenyl] butanoate"
},
{
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 "[4-[[4-[[(2S)-1-[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxid
anylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]ami
no]-4-oxidanylidene-butanoyl]amino]phenyl] butanoate"
},
{
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 "butyric acid
[4-[[4-[[(1S)-2-[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-1-(1H-
indol-3-ylmethyl)-2-keto-ethyl]amino]-4-keto-butanoyl]amino]phenyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H37N5O7/c1-2-5-32(43)46-25-14-10-23(11-15-25)3
7-30(41)16-17-31(42)38-29(19-22-20-36-27-7-4-3-6-26(22)27)34(45)39-28(33(35)44
)18-21-8-12-24(40)13-9-21/h3-4,6-15,20,28-29,36,40H,2,5,16-19H2,1H3,(H2,35,44)
(H,37,41)(H,38,42)(H,39,45)/t28-,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JXWZPSPIJGIVDN-VMPREFPWSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "627.26929854"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H37N5O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "627.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)OC1=CC=C(C=C1)NC(=O)CCC(=O)NC(CC2=CNC3=CC=CC=C32)C
(=O)NC(CC4=CC=C(C=C4)O)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)OC1=CC=C(C=C1)NC(=O)CCC(=O)N[C@@H](CC2=CNC3=CC=CC=
C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N"
},
{
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 { 193, 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 "627.26929854"
}
},
count {
heavy-atom 46,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}