PC-Compounds ::= {
{
id {
id cid 40632043
},
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,
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,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
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,
15,
20,
26,
29,
27,
29,
12,
16,
20,
13,
15,
42,
9,
10,
23,
30,
11,
30,
14,
15,
37,
17,
18,
19,
22,
38,
39,
21,
40,
41,
43,
44,
45,
46,
47,
48,
49,
50,
51,
23,
24,
25,
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,
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,
double,
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 15,
bottom 14,
below 37,
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
},
conformers {
{
x {
{ 2613, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 107404, 10, -4 },
{ 107404, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 46551, 10, -4 },
{ 62731, 10, -4 },
{ 59641, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 113241, 10, -4 },
{ 49641, 10, -4 },
{ 43763, 10, -4 },
{ 4783, 10, -3 },
{ 33818, 10, -4 },
{ 41953, 10, -4 },
{ 2794, 10, -3 },
{ 32008, 10, -4 },
{ 54641, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 3732, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 28291, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 49081, 10, -4 },
{ 40611, 10, -4 },
{ 42881, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 117849, 10, -4 },
{ 117849, 10, -4 },
{ 53997, 10, -4 },
{ 31296, 10, -4 },
{ 44474, 10, -4 },
{ 21774, 10, -4 }
},
y {
{ -46374, 10, -4 },
{ 16374, 10, -4 },
{ 11374, 10, -4 },
{ 29422, 10, -4 },
{ 13327, 10, -4 },
{ 26374, 10, -4 },
{ 31374, 10, -4 },
{ 1375, 10, -4 },
{ -4503, 10, -4 },
{ -4503, 10, -4 },
{ -14014, 10, -4 },
{ 31374, 10, -4 },
{ 26374, 10, -4 },
{ 41374, 10, -4 },
{ 26374, 10, -4 },
{ 31374, 10, -4 },
{ 21374, 10, -4 },
{ 35035, 10, -4 },
{ 17714, 10, -4 },
{ 16374, 10, -4 },
{ 26374, 10, -4 },
{ 46374, 10, -4 },
{ 11374, 10, -4 },
{ 31374, 10, -4 },
{ 16374, 10, -4 },
{ 26374, 10, -4 },
{ 16374, 10, -4 },
{ 11374, 10, -4 },
{ 21374, 10, -4 },
{ -14014, 10, -4 },
{ -22104, 10, -4 },
{ -31239, 10, -4 },
{ -21059, 10, -4 },
{ -3933, 10, -3 },
{ -29149, 10, -4 },
{ -38284, 10, -4 },
{ 25175, 10, -4 },
{ 40298, 10, -4 },
{ 47201, 10, -4 },
{ 36124, 10, -4 },
{ 36124, 10, -4 },
{ 37574, 10, -4 },
{ 26744, 10, -4 },
{ 18275, 10, -4 },
{ 16005, 10, -4 },
{ 38135, 10, -4 },
{ 40404, 10, -4 },
{ 31935, 10, -4 },
{ 14614, 10, -4 },
{ 12345, 10, -4 },
{ 20814, 10, -4 },
{ 51744, 10, -4 },
{ 49474, 10, -4 },
{ 41005, 10, -4 },
{ 17201, 10, -4 },
{ 10298, 10, -4 },
{ 37574, 10, -4 },
{ 13274, 10, -4 },
{ 5175, 10, -4 },
{ 17227, 10, -4 },
{ 25522, 10, -4 },
{ -31888, 10, -4 },
{ -15395, 10, -4 },
{ -44994, 10, -4 },
{ -28501, 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,
21,
21,
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 { 759, 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 9
},
{
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
0000000000004801D000001F00180000000CACC19B0F331E87C00400AA022372300092080220A0
001C8821AE8C981D66B284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000
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-tert-butyl-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)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-fluorophenyl)-
2-tetrazolyl]-1-oxoethyl]amino]-N-tert-butylbutanamide"
},
{
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-tert-butylbutanamide"
},
{
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-tert-butylbutanamide"
},
{
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-tert-butyl-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-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]a
cetyl]-piperonyl-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/C25H29FN6O4/c1-5-19(24(34)27-25(2,3)4)31(13-16-6-
11-20-21(12-16)36-15-35-20)22(33)14-32-29-23(28-30-32)17-7-9-18(26)10-8-17/h6-
12,19H,5,13-15H2,1-4H3,(H,27,34)/t19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QKVTXNCCRWDNBY-LJQANCHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "CCC(C(=O)NC(C)(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 "CC[C@H](C(=O)NC(C)(C)C)N(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N
=N3)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
}
}
}