PC-Compounds ::= {
{
id {
id cid 1153880
},
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
},
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
}
},
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,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
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,
18,
21,
26,
29,
27,
29,
12,
18,
48,
19,
20,
21,
9,
10,
23,
30,
11,
30,
13,
14,
37,
15,
38,
39,
16,
40,
41,
17,
42,
43,
17,
44,
45,
46,
47,
19,
49,
50,
22,
51,
52,
23,
24,
25,
53,
54,
26,
55,
28,
56,
27,
28,
57,
58,
59,
31,
32,
33,
34,
60,
35,
61,
36,
62,
36,
63
},
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 84268, 10, -4 },
{ 92928, 10, -4 },
{ 145692, 10, -4 },
{ 145692, 10, -4 },
{ 92928, 10, -4 },
{ 101588, 10, -4 },
{ 75608, 10, -4 },
{ 66472, 10, -4 },
{ 74562, 10, -4 },
{ 64781, 10, -4 },
{ 84268, 10, -4 },
{ 75608, 10, -4 },
{ 84268, 10, -4 },
{ 66947, 10, -4 },
{ 75608, 10, -4 },
{ 66947, 10, -4 },
{ 92928, 10, -4 },
{ 101588, 10, -4 },
{ 110249, 10, -4 },
{ 92928, 10, -4 },
{ 118909, 10, -4 },
{ 84268, 10, -4 },
{ 127569, 10, -4 },
{ 118909, 10, -4 },
{ 136229, 10, -4 },
{ 136229, 10, -4 },
{ 127569, 10, -4 },
{ 151528, 10, -4 },
{ 59781, 10, -4 },
{ 49836, 10, -4 },
{ 45768, 10, -4 },
{ 43958, 10, -4 },
{ 35823, 10, -4 },
{ 34013, 10, -4 },
{ 29945, 10, -4 },
{ 89637, 10, -4 },
{ 79593, 10, -4 },
{ 71622, 10, -4 },
{ 86388, 10, -4 },
{ 90374, 10, -4 },
{ 64827, 10, -4 },
{ 60842, 10, -4 },
{ 71622, 10, -4 },
{ 79593, 10, -4 },
{ 60842, 10, -4 },
{ 64827, 10, -4 },
{ 98298, 10, -4 },
{ 103709, 10, -4 },
{ 107694, 10, -4 },
{ 114234, 10, -4 },
{ 106263, 10, -4 },
{ 80283, 10, -4 },
{ 88253, 10, -4 },
{ 127569, 10, -4 },
{ 11354, 10, -3 },
{ 127569, 10, -4 },
{ 156136, 10, -4 },
{ 156136, 10, -4 },
{ 49413, 10, -4 },
{ 4648, 10, -3 },
{ 33301, 10, -4 },
{ 30368, 10, -4 }
},
y {
{ 18171, 10, -4 },
{ 3988, 10, -4 },
{ 28988, 10, -4 },
{ 17035, 10, -4 },
{ 941, 10, -4 },
{ -11012, 10, -4 },
{ 13988, 10, -4 },
{ 18988, 10, -4 },
{ 14921, 10, -4 },
{ 28933, 10, -4 },
{ 31012, 10, -4 },
{ -16012, 10, -4 },
{ -11012, 10, -4 },
{ -26012, 10, -4 },
{ -16012, 10, -4 },
{ -31012, 10, -4 },
{ -26012, 10, -4 },
{ -1012, 10, -4 },
{ 3988, 10, -4 },
{ 18988, 10, -4 },
{ 18988, 10, -4 },
{ 13988, 10, -4 },
{ 13988, 10, -4 },
{ 18988, 10, -4 },
{ 3988, 10, -4 },
{ 13988, 10, -4 },
{ 3988, 10, -4 },
{ -1012, 10, -4 },
{ 8988, 10, -4 },
{ 22352, 10, -4 },
{ 21307, 10, -4 },
{ 12171, 10, -4 },
{ 29397, 10, -4 },
{ 11126, 10, -4 },
{ 28352, 10, -4 },
{ 19216, 10, -4 },
{ -19112, 10, -4 },
{ -6263, 10, -4 },
{ -6263, 10, -4 },
{ -31838, 10, -4 },
{ -24936, 10, -4 },
{ -10186, 10, -4 },
{ -17089, 10, -4 },
{ -35762, 10, -4 },
{ -35762, 10, -4 },
{ -24936, 10, -4 },
{ -31838, 10, -4 },
{ -14112, 10, -4 },
{ -1838, 10, -4 },
{ 5064, 10, -4 },
{ 23737, 10, -4 },
{ 23737, 10, -4 },
{ 9238, 10, -4 },
{ 9238, 10, -4 },
{ 25188, 10, -4 },
{ 888, 10, -4 },
{ -7212, 10, -4 },
{ 4841, 10, -4 },
{ 13135, 10, -4 },
{ 7155, 10, -4 },
{ 35061, 10, -4 },
{ 5462, 10, -4 },
{ 33367, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
11,
22,
22,
24,
25,
26,
27,
31,
31,
32,
33,
34,
35
},
aid2 {
9,
10,
30,
11,
30,
24,
25,
26,
28,
27,
28,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 748, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 8
},
{
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 "2021.10.14"
},
value binary '00000371E07BB9000000000000000000000000000001624000003060
C000000000004801D000001F00180000000C2CC19B0F311E87C00400AA022372300092080220A0
001C88A0AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-ox
o-ethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-ox
oethyl]-2-[5-(4-fluorophenyl)-2-tetrazolyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohe
xylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-ox
oethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-ox
idanylidene-ethyl]-2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-(cyclohexylamino)-2-keto-ethyl]-2-[5-(4-fluorophenyl)
tetrazol-2-yl]-N-piperonyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H27FN6O4/c26-19-9-7-18(8-10-19)25-28-30-32(29-
25)15-24(34)31(14-23(33)27-20-4-2-1-3-5-20)13-17-6-11-21-22(12-17)36-16-35-21/
h6-12,20H,1-5,13-16H2,(H,27,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HVSWWWGNXWJOSF-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "494.20778153"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H27FN6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "494.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(CC1)NC(=O)CN(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5
=CC=C(C=C5)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(CC1)NC(=O)CN(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5
=CC=C(C=C5)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 112, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "494.20778153"
}
},
count {
heavy-atom 36,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}