PC-Compounds ::= {
{
id {
id cid 3179325
},
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,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
21,
22,
22,
23,
23,
24,
25,
25,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34
},
aid2 {
35,
24,
28,
26,
28,
20,
21,
15,
16,
21,
14,
20,
51,
9,
10,
25,
29,
11,
29,
13,
17,
18,
36,
14,
37,
38,
39,
40,
19,
41,
42,
20,
43,
44,
45,
46,
47,
48,
49,
50,
22,
23,
25,
24,
52,
27,
53,
26,
54,
55,
27,
56,
57,
58,
30,
31,
32,
33,
59,
34,
60,
35,
61,
35,
62
},
order {
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 145692, 10, -4 },
{ 145692, 10, -4 },
{ 84268, 10, -4 },
{ 92928, 10, -4 },
{ 101588, 10, -4 },
{ 92928, 10, -4 },
{ 75608, 10, -4 },
{ 66472, 10, -4 },
{ 74562, 10, -4 },
{ 64781, 10, -4 },
{ 75608, 10, -4 },
{ 84268, 10, -4 },
{ 84268, 10, -4 },
{ 110249, 10, -4 },
{ 101588, 10, -4 },
{ 75608, 10, -4 },
{ 66947, 10, -4 },
{ 118909, 10, -4 },
{ 92928, 10, -4 },
{ 92928, 10, -4 },
{ 127569, 10, -4 },
{ 118909, 10, -4 },
{ 136229, 10, -4 },
{ 84268, 10, -4 },
{ 136229, 10, -4 },
{ 127569, 10, -4 },
{ 151528, 10, -4 },
{ 59781, 10, -4 },
{ 49836, 10, -4 },
{ 43958, 10, -4 },
{ 45768, 10, -4 },
{ 34013, 10, -4 },
{ 35823, 10, -4 },
{ 29945, 10, -4 },
{ 75608, 10, -4 },
{ 86388, 10, -4 },
{ 90374, 10, -4 },
{ 82147, 10, -4 },
{ 78162, 10, -4 },
{ 114234, 10, -4 },
{ 106263, 10, -4 },
{ 103709, 10, -4 },
{ 107694, 10, -4 },
{ 69408, 10, -4 },
{ 75608, 10, -4 },
{ 81808, 10, -4 },
{ 70047, 10, -4 },
{ 61578, 10, -4 },
{ 63847, 10, -4 },
{ 98298, 10, -4 },
{ 127569, 10, -4 },
{ 11354, 10, -3 },
{ 80283, 10, -4 },
{ 88253, 10, -4 },
{ 127569, 10, -4 },
{ 156136, 10, -4 },
{ 156136, 10, -4 },
{ 4648, 10, -3 },
{ 49413, 10, -4 },
{ 30368, 10, -4 },
{ 33301, 10, -4 }
},
y {
{ 23171, 10, -4 },
{ 22035, 10, -4 },
{ 5941, 10, -4 },
{ 8988, 10, -4 },
{ 33988, 10, -4 },
{ 18988, 10, -4 },
{ -6012, 10, -4 },
{ 23988, 10, -4 },
{ 1992, 10, -3 },
{ 33933, 10, -4 },
{ 36012, 10, -4 },
{ -26012, 10, -4 },
{ -21012, 10, -4 },
{ -11012, 10, -4 },
{ 23988, 10, -4 },
{ 8988, 10, -4 },
{ -36012, 10, -4 },
{ -21012, 10, -4 },
{ 18988, 10, -4 },
{ 3988, 10, -4 },
{ 23988, 10, -4 },
{ 23988, 10, -4 },
{ 8988, 10, -4 },
{ 18988, 10, -4 },
{ 18988, 10, -4 },
{ 8988, 10, -4 },
{ 3988, 10, -4 },
{ 13988, 10, -4 },
{ 27352, 10, -4 },
{ 26307, 10, -4 },
{ 34397, 10, -4 },
{ 17171, 10, -4 },
{ 33352, 10, -4 },
{ 16126, 10, -4 },
{ 24216, 10, -4 },
{ -19812, 10, -4 },
{ -26838, 10, -4 },
{ -19936, 10, -4 },
{ -5186, 10, -4 },
{ -12089, 10, -4 },
{ 28737, 10, -4 },
{ 28737, 10, -4 },
{ 3162, 10, -4 },
{ 10064, 10, -4 },
{ -36012, 10, -4 },
{ -42212, 10, -4 },
{ -36012, 10, -4 },
{ -15643, 10, -4 },
{ -17912, 10, -4 },
{ -26382, 10, -4 },
{ -9112, 10, -4 },
{ 30188, 10, -4 },
{ 5888, 10, -4 },
{ 14238, 10, -4 },
{ 14238, 10, -4 },
{ -2212, 10, -4 },
{ 9841, 10, -4 },
{ 18135, 10, -4 },
{ 40061, 10, -4 },
{ 12155, 10, -4 },
{ 38367, 10, -4 },
{ 10462, 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,
19,
19,
22,
23,
24,
26,
30,
30,
31,
32,
33,
34
},
aid2 {
9,
10,
29,
11,
29,
22,
23,
24,
27,
26,
27,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 { 708, 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 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 "2021.10.14"
},
value binary '00000371E07BB9000000000000000000000000000001624000003060
0000000000004801D000001F00180000000D04C19B0F331E87C00400AA022372300092080220A0
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)-2-[5-(4-fluorophenyl)tetraz
ol-2-yl]-N-[2-(isopentylamino)-2-oxo-ethyl]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)-2-[5-(4-fluorophenyl)-2-tet
razolyl]-N-[2-(3-methylbutylamino)-2-oxoethyl]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)-2-[5-(4-fluorophenyl
)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]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)-2-[5-(4-fluorophenyl)tetraz
ol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]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)-2-[5-(4-fluorophenyl)-1,2,3
,4-tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxidanylidene-ethyl]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 "2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[2-(isoamylamino)-2-
keto-ethyl]-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/C24H27FN6O4/c1-16(2)9-10-26-22(32)13-30(12-17-3-8
-20-21(11-17)35-15-34-20)23(33)14-31-28-24(27-29-31)18-4-6-19(25)7-5-18/h3-8,1
1,16H,9-10,12-15H2,1-2H3,(H,26,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UZWHUASLSXWNKE-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 { 39, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "482.20778153"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H27FN6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "482.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CCNC(=O)CN(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 "2021.10.14"
},
value sval "CC(C)CCNC(=O)CN(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 "2021.10.14"
},
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 "482.20778153"
}
},
count {
heavy-atom 35,
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
}
}
}