PC-Compounds ::= {
{
id {
id cid 40586385
},
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
},
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,
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,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35
},
aid2 {
36,
17,
26,
29,
27,
29,
20,
12,
15,
20,
16,
17,
45,
9,
10,
23,
30,
11,
30,
17,
18,
37,
14,
16,
38,
39,
21,
22,
40,
19,
41,
42,
43,
44,
46,
47,
48,
24,
25,
23,
49,
50,
51,
52,
53,
54,
55,
56,
26,
57,
28,
58,
27,
28,
59,
60,
61,
31,
32,
33,
34,
62,
35,
63,
36,
64,
36,
65
},
order {
single,
double,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 6,
top 17,
bottom 18,
below 37,
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
},
conformers {
{
x {
{ 4345, 10, -3 },
{ 63301, 10, -4 },
{ 124725, 10, -4 },
{ 124725, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63871, 10, -4 },
{ 80052, 10, -4 },
{ 76962, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 130561, 10, -4 },
{ 66962, 10, -4 },
{ 61084, 10, -4 },
{ 65151, 10, -4 },
{ 51138, 10, -4 },
{ 59273, 10, -4 },
{ 45261, 10, -4 },
{ 49328, 10, -4 },
{ 77331, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 2866, 10, -3 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 54641, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 106603, 10, -4 },
{ 92573, 10, -4 },
{ 106603, 10, -4 },
{ 13517, 10, -3 },
{ 13517, 10, -3 },
{ 71317, 10, -4 },
{ 48617, 10, -4 },
{ 61795, 10, -4 },
{ 39095, 10, -4 }
},
y {
{ -43874, 10, -4 },
{ 18874, 10, -4 },
{ 31922, 10, -4 },
{ 15827, 10, -4 },
{ 13874, 10, -4 },
{ 28874, 10, -4 },
{ 33874, 10, -4 },
{ 3875, 10, -4 },
{ -2003, 10, -4 },
{ -2003, 10, -4 },
{ -11514, 10, -4 },
{ 33874, 10, -4 },
{ 33874, 10, -4 },
{ 28874, 10, -4 },
{ 33874, 10, -4 },
{ 28874, 10, -4 },
{ 28874, 10, -4 },
{ 43874, 10, -4 },
{ 28874, 10, -4 },
{ 18874, 10, -4 },
{ 33874, 10, -4 },
{ 18874, 10, -4 },
{ 13874, 10, -4 },
{ 33874, 10, -4 },
{ 18874, 10, -4 },
{ 28874, 10, -4 },
{ 18874, 10, -4 },
{ 13874, 10, -4 },
{ 23874, 10, -4 },
{ -11514, 10, -4 },
{ -19604, 10, -4 },
{ -28739, 10, -4 },
{ -18559, 10, -4 },
{ -3683, 10, -3 },
{ -26649, 10, -4 },
{ -35784, 10, -4 },
{ 36974, 10, -4 },
{ 38624, 10, -4 },
{ 38624, 10, -4 },
{ 35074, 10, -4 },
{ 38624, 10, -4 },
{ 38624, 10, -4 },
{ 24125, 10, -4 },
{ 24125, 10, -4 },
{ 40075, 10, -4 },
{ 43874, 10, -4 },
{ 50075, 10, -4 },
{ 43874, 10, -4 },
{ 39244, 10, -4 },
{ 36974, 10, -4 },
{ 28505, 10, -4 },
{ 18874, 10, -4 },
{ 12674, 10, -4 },
{ 18874, 10, -4 },
{ 19701, 10, -4 },
{ 12798, 10, -4 },
{ 40075, 10, -4 },
{ 15774, 10, -4 },
{ 7675, 10, -4 },
{ 19727, 10, -4 },
{ 28022, 10, -4 },
{ -29388, 10, -4 },
{ -12895, 10, -4 },
{ -42494, 10, -4 },
{ -26001, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
11,
12,
19,
19,
24,
25,
26,
27,
31,
31,
32,
33,
34,
35
},
aid2 {
9,
10,
30,
11,
30,
6,
24,
25,
26,
28,
27,
28,
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 { 737, 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 10
},
{
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 '00000371E07BB9000000000000000000000000000001624000003060
0000000000004801D000001F00180000000D2CC19B0F331E87C00400AA022372300092080220A0
001C88A1AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000
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)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)t
etrazol-2-yl]acetyl]amino]-N-isopentyl-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 "(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)-
2-tetrazolyl]-1-oxoethyl]amino]-N-(3-methylbutyl)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 "(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorop
henyl)tetrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)propanamide"
},
{
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)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)t
etrazol-2-yl]acetyl]amino]-N-(3-methylbutyl)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 "(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)-
1,2,3,4-tetrazol-2-yl]ethanoyl]amino]-N-(3-methylbutyl)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 "(2R)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-pipero
nyl-amino]-N-isoamyl-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/C25H29FN6O4/c1-16(2)10-11-27-25(34)17(3)31(13-18-
4-9-21-22(12-18)36-15-35-21)23(33)14-32-29-24(28-30-32)19-5-7-20(26)8-6-19/h4-
9,12,16-17H,10-11,13-15H2,1-3H3,(H,27,34)/t17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KHZFEVVNPWAYMO-QGZVFWFLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "496.22343159"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H29FN6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "496.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CCNC(=O)C(C)N(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4
=CC=C(C=C4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H](C(=O)NCCC(C)C)N(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N
3)C4=CC=C(C=C4)F"
},
{
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 "496.22343159"
}
},
count {
heavy-atom 36,
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
}
}
}