PC-Compounds ::= {
{
id {
id cid 40645513
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
37,
37,
37,
38,
38,
38
},
aid2 {
25,
18,
22,
34,
37,
36,
38,
12,
18,
48,
17,
20,
22,
9,
10,
24,
30,
11,
30,
13,
14,
39,
15,
40,
41,
16,
42,
43,
16,
44,
45,
46,
47,
18,
19,
49,
21,
50,
51,
23,
52,
53,
54,
55,
56,
24,
25,
26,
57,
58,
27,
28,
59,
29,
60,
29,
61,
62,
31,
32,
33,
34,
63,
35,
64,
36,
36,
65,
66,
67,
68,
69,
70,
71
},
order {
single,
double,
double,
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,
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,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 7,
top 18,
bottom 19,
below 49,
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
},
conformers {
{
x {
{ 2181, 10, -3 },
{ 71537, 10, -4 },
{ 67469, 10, -4 },
{ 47014, 10, -4 },
{ 64334, 10, -4 },
{ 69726, 10, -4 },
{ 51646, 10, -4 },
{ 59334, 10, -4 },
{ 56244, 10, -4 },
{ 69334, 10, -4 },
{ 72425, 10, -4 },
{ 79671, 10, -4 },
{ 86363, 10, -4 },
{ 84671, 10, -4 },
{ 95498, 10, -4 },
{ 94453, 10, -4 },
{ 55714, 10, -4 },
{ 65659, 10, -4 },
{ 49836, 10, -4 },
{ 41701, 10, -4 },
{ 53903, 10, -4 },
{ 57524, 10, -4 },
{ 35823, 10, -4 },
{ 53457, 10, -4 },
{ 25878, 10, -4 },
{ 3989, 10, -3 },
{ 2, 10, 0 },
{ 34013, 10, -4 },
{ 24067, 10, -4 },
{ 64334, 10, -4 },
{ 64334, 10, -4 },
{ 55674, 10, -4 },
{ 72995, 10, -4 },
{ 55674, 10, -4 },
{ 72995, 10, -4 },
{ 64334, 10, -4 },
{ 38354, 10, -4 },
{ 72995, 10, -4 },
{ 76295, 10, -4 },
{ 81347, 10, -4 },
{ 89463, 10, -4 },
{ 86587, 10, -4 },
{ 79007, 10, -4 },
{ 97414, 10, -4 },
{ 101563, 10, -4 },
{ 100653, 10, -4 },
{ 95101, 10, -4 },
{ 66082, 10, -4 },
{ 59358, 10, -4 },
{ 44696, 10, -4 },
{ 45529, 10, -4 },
{ 36128, 10, -4 },
{ 4341, 10, -3 },
{ 59567, 10, -4 },
{ 56425, 10, -4 },
{ 48239, 10, -4 },
{ 48317, 10, -4 },
{ 4915, 10, -3 },
{ 46056, 10, -4 },
{ 13834, 10, -4 },
{ 36534, 10, -4 },
{ 20423, 10, -4 },
{ 50305, 10, -4 },
{ 78364, 10, -4 },
{ 78364, 10, -4 },
{ 41454, 10, -4 },
{ 32984, 10, -4 },
{ 35254, 10, -4 },
{ 69895, 10, -4 },
{ 78364, 10, -4 },
{ 76095, 10, -4 }
},
y {
{ 25205, 10, -4 },
{ 30432, 10, -4 },
{ 21296, 10, -4 },
{ -42363, 10, -4 },
{ -52363, 10, -4 },
{ 47657, 10, -4 },
{ 28341, 10, -4 },
{ 3025, 10, -4 },
{ -6485, 10, -4 },
{ 3025, 10, -4 },
{ -6485, 10, -4 },
{ 48703, 10, -4 },
{ 41271, 10, -4 },
{ 57363, 10, -4 },
{ 45339, 10, -4 },
{ 55284, 10, -4 },
{ 37477, 10, -4 },
{ 38522, 10, -4 },
{ 45567, 10, -4 },
{ 27296, 10, -4 },
{ 54702, 10, -4 },
{ 20251, 10, -4 },
{ 35386, 10, -4 },
{ 11116, 10, -4 },
{ 34341, 10, -4 },
{ 44522, 10, -4 },
{ 42431, 10, -4 },
{ 52612, 10, -4 },
{ 51566, 10, -4 },
{ -12363, 10, -4 },
{ -22363, 10, -4 },
{ -27363, 10, -4 },
{ -27363, 10, -4 },
{ -37363, 10, -4 },
{ -37363, 10, -4 },
{ -42363, 10, -4 },
{ -37363, 10, -4 },
{ -57363, 10, -4 },
{ 53902, 10, -4 },
{ 37627, 10, -4 },
{ 35902, 10, -4 },
{ 6326, 10, -3 },
{ 59885, 10, -4 },
{ 39442, 10, -4 },
{ 46628, 10, -4 },
{ 55284, 10, -4 },
{ 6145, 10, -3 },
{ 52673, 10, -4 },
{ 32461, 10, -4 },
{ 49034, 10, -4 },
{ 41107, 10, -4 },
{ 24578, 10, -4 },
{ 21336, 10, -4 },
{ 52181, 10, -4 },
{ 60366, 10, -4 },
{ 57224, 10, -4 },
{ 14583, 10, -4 },
{ 6656, 10, -4 },
{ 4517, 10, -3 },
{ 41783, 10, -4 },
{ 58276, 10, -4 },
{ 56582, 10, -4 },
{ -24263, 10, -4 },
{ -24263, 10, -4 },
{ -40463, 10, -4 },
{ -31994, 10, -4 },
{ -34263, 10, -4 },
{ -42732, 10, -4 },
{ -62732, 10, -4 },
{ -60463, 10, -4 },
{ -51994, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
11,
17,
23,
23,
25,
26,
27,
28,
31,
31,
32,
33,
34,
35
},
aid2 {
9,
10,
30,
11,
30,
7,
25,
26,
27,
28,
29,
29,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 772, 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 8
},
{
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 1
},
{
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 '00000371F07BB9000000000000000000000000000001E20000003060
0000000000000001D000001F00180000000C2CC19B0E331687C00400AA022372300092080220A0
001C88A1AE8C980D66B284B13B94302A64DE118AA807B0D0100E20000100000040004000020000
008000000000000000'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 "(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-
2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]butanamide"
},
{
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 "(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)-2-tetraz
olyl]-1-oxoethyl]-[(2-fluorophenyl)methyl]amino]butanamide"
},
{
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 "(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyph
enyl)tetrazol-2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]butanamide"
},
{
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 "(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-
2-yl]acetyl]-[(2-fluorophenyl)methyl]amino]butanamide"
},
{
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 "(2R)-N-cyclopentyl-2-[2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-t
etrazol-2-yl]ethanoyl-[(2-fluorophenyl)methyl]amino]butanamide"
},
{
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 "(2R)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-
2-yl]acetyl]-(2-fluorobenzyl)amino]butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H33FN6O4/c1-4-22(27(36)29-20-10-6-7-11-20)33(1
6-19-9-5-8-12-21(19)28)25(35)17-34-31-26(30-32-34)18-13-14-23(37-2)24(15-18)38
-3/h5,8-9,12-15,20,22H,4,6-7,10-11,16-17H2,1-3H3,(H,29,36)/t22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LHMBGTWWFMPMNL-JOCHJYFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "524.25473172"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H33FN6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C(=O)NC1CCCC1)N(CC2=CC=CC=C2F)C(=O)CN3N=C(N=N3)C4=CC(=
C(C=C4)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@H](C(=O)NC1CCCC1)N(CC2=CC=CC=C2F)C(=O)CN3N=C(N=N3)C4=
CC(=C(C=C4)OC)OC"
},
{
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 { 112, 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 "524.25473172"
}
},
count {
heavy-atom 38,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}