PC-Compounds ::= {
{
id {
id cid 1142881
},
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,
72,
73,
74
},
element {
o,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
39,
39,
39,
40,
40,
40
},
aid2 {
19,
23,
28,
31,
29,
31,
36,
39,
38,
40,
13,
19,
52,
20,
22,
23,
10,
11,
25,
32,
12,
32,
14,
15,
41,
16,
42,
43,
17,
44,
45,
18,
46,
47,
18,
48,
49,
50,
51,
20,
21,
53,
54,
55,
56,
24,
57,
58,
25,
26,
27,
59,
60,
28,
61,
30,
62,
29,
30,
63,
64,
65,
33,
34,
35,
36,
66,
37,
67,
38,
38,
68,
69,
70,
71,
72,
73,
74
},
order {
double,
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 8,
top 19,
bottom 21,
below 53,
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,
72,
73,
74
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 116065, 10, -4 },
{ 116065, 10, -4 },
{ 26655, 10, -4 },
{ 3479, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 55211, 10, -4 },
{ 71391, 10, -4 },
{ 68301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 121901, 10, -4 },
{ 58301, 10, -4 },
{ 52423, 10, -4 },
{ 42478, 10, -4 },
{ 56491, 10, -4 },
{ 366, 10, -2 },
{ 50613, 10, -4 },
{ 40668, 10, -4 },
{ 20777, 10, -4 },
{ 38857, 10, -4 },
{ 3732, 10, -3 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 45981, 10, -4 },
{ 68671, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 97942, 10, -4 },
{ 83913, 10, -4 },
{ 97942, 10, -4 },
{ 12651, 10, -3 },
{ 12651, 10, -3 },
{ 39956, 10, -4 },
{ 62657, 10, -4 },
{ 53135, 10, -4 },
{ 15761, 10, -4 },
{ 17133, 10, -4 },
{ 25793, 10, -4 },
{ 33193, 10, -4 },
{ 41379, 10, -4 },
{ 44521, 10, -4 }
},
y {
{ 23442, 10, -4 },
{ 18442, 10, -4 },
{ 3649, 10, -3 },
{ 20395, 10, -4 },
{ -21036, 10, -4 },
{ -39307, 10, -4 },
{ 38442, 10, -4 },
{ 33442, 10, -4 },
{ 8442, 10, -4 },
{ 2564, 10, -4 },
{ 2564, 10, -4 },
{ -6946, 10, -4 },
{ 33442, 10, -4 },
{ 38442, 10, -4 },
{ 23442, 10, -4 },
{ 33442, 10, -4 },
{ 18442, 10, -4 },
{ 23442, 10, -4 },
{ 33442, 10, -4 },
{ 38442, 10, -4 },
{ 48442, 10, -4 },
{ 38442, 10, -4 },
{ 23442, 10, -4 },
{ 33442, 10, -4 },
{ 18442, 10, -4 },
{ 38442, 10, -4 },
{ 23442, 10, -4 },
{ 33442, 10, -4 },
{ 23442, 10, -4 },
{ 18442, 10, -4 },
{ 28442, 10, -4 },
{ -6946, 10, -4 },
{ -15036, 10, -4 },
{ -13991, 10, -4 },
{ -24172, 10, -4 },
{ -22081, 10, -4 },
{ -32262, 10, -4 },
{ -31217, 10, -4 },
{ -29126, 10, -4 },
{ -48442, 10, -4 },
{ 39642, 10, -4 },
{ 43192, 10, -4 },
{ 43192, 10, -4 },
{ 17616, 10, -4 },
{ 24519, 10, -4 },
{ 39268, 10, -4 },
{ 32366, 10, -4 },
{ 13693, 10, -4 },
{ 13693, 10, -4 },
{ 24519, 10, -4 },
{ 17616, 10, -4 },
{ 44642, 10, -4 },
{ 41542, 10, -4 },
{ 48442, 10, -4 },
{ 54642, 10, -4 },
{ 48442, 10, -4 },
{ 43192, 10, -4 },
{ 43192, 10, -4 },
{ 24268, 10, -4 },
{ 17366, 10, -4 },
{ 44642, 10, -4 },
{ 20342, 10, -4 },
{ 12242, 10, -4 },
{ 24295, 10, -4 },
{ 3259, 10, -3 },
{ -8327, 10, -4 },
{ -2482, 10, -3 },
{ -37926, 10, -4 },
{ -25482, 10, -4 },
{ -34142, 10, -4 },
{ -3277, 10, -3 },
{ -50964, 10, -4 },
{ -54106, 10, -4 },
{ -45921, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
12,
20,
24,
24,
26,
27,
28,
29,
33,
33,
34,
35,
36,
37
},
aid2 {
10,
11,
32,
12,
32,
8,
26,
27,
28,
30,
29,
30,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
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 { 846, 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 9
},
{
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 '00000371F07BB8000000000000000000000000000001624000003060
C000000000004801D000001E00180000000C2CC19B07331E87C00400AA022372300092080220A0
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-(3,4-dimethoxyphe
nyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexyl-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-(3,4-dimethoxyphe
nyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclohexylpropanamide"
},
{
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-(3,4-dimet
hoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexylpropanamide"
},
{
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-(3,4-dimethoxyphe
nyl)tetrazol-2-yl]acetyl]amino]-N-cyclohexylpropanamide"
},
{
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-(3,4-dimethoxyphe
nyl)-1,2,3,4-tetrazol-2-yl]ethanoyl]amino]-N-cyclohexyl-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)-N-cyclohexyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2
-yl]acetyl]-piperonyl-amino]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/C28H34N6O6/c1-18(28(36)29-21-7-5-4-6-8-21)33(15-1
9-9-11-23-25(13-19)40-17-39-23)26(35)16-34-31-27(30-32-34)20-10-12-22(37-2)24(
14-20)38-3/h9-14,18,21H,4-8,15-17H2,1-3H3,(H,29,36)/t18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VZYLKIWYZAOHEA-GOSISDBHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "550.25398283"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H34N6O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "550.6"
},
{
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(=O)NC1CCCCC1)N(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C
5=CC(=C(C=C5)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 "C[C@H](C(=O)NC1CCCCC1)N(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=
N4)C5=CC(=C(C=C5)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 { 13, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "550.25398283"
}
},
count {
heavy-atom 40,
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
}
}
}