PC-Compounds ::= {
{
id {
id cid 71401945
},
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
},
element {
f,
o,
o,
o,
o,
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,
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,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
17,
17,
18,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
33,
33,
34,
34
},
aid2 {
35,
16,
21,
26,
32,
12,
21,
40,
16,
17,
41,
18,
19,
45,
22,
55,
56,
26,
57,
58,
32,
61,
62,
13,
16,
36,
14,
37,
38,
15,
19,
18,
23,
20,
26,
39,
25,
42,
24,
43,
44,
22,
27,
46,
28,
47,
30,
31,
29,
48,
32,
49,
50,
29,
51,
52,
33,
53,
34,
54,
35,
59,
35,
60
},
order {
single,
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,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 6,
top 16,
bottom 13,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 20,
bottom 26,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 9,
top 27,
bottom 21,
below 46,
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
},
conformers {
{
x {
{ 81421, 10, -4 },
{ 72566, 10, -4 },
{ 79244, 10, -4 },
{ 55637, 10, -4 },
{ 96173, 10, -4 },
{ 66353, 10, -4 },
{ 56103, 10, -4 },
{ 46783, 10, -4 },
{ 7971, 10, -3 },
{ 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 },
{ 76138, 10, -4 },
{ 82816, 10, -4 },
{ 2866, 10, -3 },
{ 72101, 10, -4 },
{ 2866, 10, -3 },
{ 52531, 10, -4 },
{ 92601, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81886, 10, -4 },
{ 65422, 10, -4 },
{ 9928, 10, -3 },
{ 84993, 10, -4 },
{ 68529, 10, -4 },
{ 78314, 10, -4 },
{ 57748, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 6335, 10, -3 },
{ 64427, 10, -4 },
{ 50036, 10, -4 },
{ 58819, 10, -4 },
{ 692, 10, -2 },
{ 75132, 10, -4 },
{ 48709, 10, -4 },
{ 86957, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 97865, 10, -4 },
{ 90289, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 86027, 10, -4 },
{ 59356, 10, -4 },
{ 8385, 10, -3 },
{ 73643, 10, -4 },
{ 38605, 10, -4 },
{ 4082, 10, -3 },
{ 91059, 10, -4 },
{ 64388, 10, -4 },
{ 113206, 10, -4 },
{ 110991, 10, -4 }
},
y {
{ 50046, 10, -4 },
{ -4923, 10, -4 },
{ -12366, 10, -4 },
{ 26911, 10, -4 },
{ -442, 10, -2 },
{ -23934, 10, -4 },
{ 458, 10, -4 },
{ -44153, 10, -4 },
{ -3882, 10, -3 },
{ 15344, 10, -4 },
{ -32633, 10, -4 },
{ -16491, 10, -4 },
{ -18553, 10, -4 },
{ -28058, 10, -4 },
{ -31105, 10, -4 },
{ -6985, 10, -4 },
{ 9963, 10, -4 },
{ -41105, 10, -4 },
{ -36105, 10, -4 },
{ 12025, 10, -4 },
{ -21871, 10, -4 },
{ -29314, 10, -4 },
{ -26105, 10, -4 },
{ 2153, 10, -3 },
{ -46105, 10, -4 },
{ 17406, 10, -4 },
{ -27252, 10, -4 },
{ -31105, 10, -4 },
{ -41105, 10, -4 },
{ 23592, 10, -4 },
{ 28973, 10, -4 },
{ -34695, 10, -4 },
{ 33098, 10, -4 },
{ 38478, 10, -4 },
{ 40541, 10, -4 },
{ -22384, 10, -4 },
{ -12356, 10, -4 },
{ -17679, 10, -4 },
{ 5348, 10, -4 },
{ -29827, 10, -4 },
{ -821, 10, -4 },
{ -36105, 10, -4 },
{ 5828, 10, -4 },
{ 11152, 10, -4 },
{ -50046, 10, -4 },
{ -33929, 10, -4 },
{ -19905, 10, -4 },
{ -52305, 10, -4 },
{ -23976, 10, -4 },
{ -215, 10, -2 },
{ -28005, 10, -4 },
{ -44205, 10, -4 },
{ 18978, 10, -4 },
{ 27695, 10, -4 },
{ -43434, 10, -4 },
{ -40098, 10, -4 },
{ 19958, 10, -4 },
{ 945, 10, -3 },
{ 34376, 10, -4 },
{ 43093, 10, -4 },
{ -37248, 10, -4 },
{ -2674, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
12,
14,
14,
15,
15,
17,
18,
22,
23,
24,
24,
25,
28,
30,
31,
33,
34
},
aid2 {
18,
19,
6,
15,
19,
18,
23,
7,
25,
9,
28,
30,
31,
29,
29,
33,
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 { 775, 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 6
},
{
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 11
},
{
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 '00000371E07BB9000000000000000000000000000001600000003060
0000000000005801F400001F00100000000C28C19E0C3CC0F2C99000A803357754008280203102
2008D9A1B864980860FAC0D1B1942008609600C8C8071D89C08E80000000000200000000000000
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)-2-amino-N-[(1R)-2-[[(1S)-2-amino-1-[(4-fluorophenyl)m
ethyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]butanediamide"
},
{
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-amino-N-[(2R)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1
-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide"
},
{
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-amino-N-[(2R)-1-[[(2S)-
1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-
oxopropan-2-yl]butanediamide"
},
{
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-amino-N-[(2R)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1
-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide"
},
{
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-azanyl-N-[(2R)-1-[[(2S)-1-azanyl-3-(4-fluorophenyl)
-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2
-yl]butanediamide"
},
{
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-amino-N-[(1R)-2-[[(1S)-2-amino-1-(4-fluorobenzyl)-2
-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]succinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H27FN6O4/c25-15-7-5-13(6-8-15)9-19(22(28)33)30
-24(35)20(31-23(34)17(26)11-21(27)32)10-14-12-29-18-4-2-1-3-16(14)18/h1-8,12,1
7,19-20,29H,9-11,26H2,(H2,27,32)(H2,28,33)(H,30,35)(H,31,34)/t17-,19-,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IVEFUXLILVHXAP-YSIASYRMSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -8, 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 "482.20778153"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27FN6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CC=C(C=C3)F)C(=O)N)NC(
=O)C(CC(=O)N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)N[C@@H](CC3=CC=C(C=C3)F)C
(=O)N)NC(=O)[C@H](CC(=O)N)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 { 186, 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 "482.20778153"
}
},
count {
heavy-atom 35,
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
}
}
}