PC-Compounds ::= {
{
id {
id cid 1153710
},
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
},
element {
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
36,
37,
37,
37
},
aid2 {
17,
20,
26,
29,
27,
29,
11,
17,
47,
16,
19,
20,
8,
9,
23,
30,
10,
30,
12,
13,
38,
14,
39,
40,
15,
41,
42,
15,
43,
44,
45,
46,
17,
18,
48,
21,
49,
50,
22,
51,
52,
23,
53,
54,
55,
24,
25,
56,
57,
26,
58,
28,
59,
27,
28,
60,
61,
62,
31,
32,
33,
35,
63,
36,
64,
35,
36,
37,
65,
66,
67,
68,
69
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 16,
above 6,
top 18,
bottom 17,
below 48,
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,
66,
67,
68,
69
},
conformers {
{
x {
{ 53147, 10, -4 },
{ 79128, 10, -4 },
{ 114571, 10, -4 },
{ 114571, 10, -4 },
{ 44487, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 53717, 10, -4 },
{ 69898, 10, -4 },
{ 66808, 10, -4 },
{ 35827, 10, -4 },
{ 34782, 10, -4 },
{ 26691, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 53147, 10, -4 },
{ 87788, 10, -4 },
{ 61808, 10, -4 },
{ 96448, 10, -4 },
{ 87788, 10, -4 },
{ 105109, 10, -4 },
{ 105109, 10, -4 },
{ 96448, 10, -4 },
{ 120407, 10, -4 },
{ 56808, 10, -4 },
{ 5093, 10, -3 },
{ 54997, 10, -4 },
{ 40984, 10, -4 },
{ 39174, 10, -4 },
{ 49119, 10, -4 },
{ 35107, 10, -4 },
{ 33296, 10, -4 },
{ 41026, 10, -4 },
{ 3543, 10, -3 },
{ 40982, 10, -4 },
{ 29791, 10, -4 },
{ 21675, 10, -4 },
{ 19336, 10, -4 },
{ 26916, 10, -4 },
{ 15851, 10, -4 },
{ 14984, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 67913, 10, -4 },
{ 63928, 10, -4 },
{ 83113, 10, -4 },
{ 75143, 10, -4 },
{ 56247, 10, -4 },
{ 47778, 10, -4 },
{ 50047, 10, -4 },
{ 59687, 10, -4 },
{ 55702, 10, -4 },
{ 96448, 10, -4 },
{ 82419, 10, -4 },
{ 96448, 10, -4 },
{ 125016, 10, -4 },
{ 125016, 10, -4 },
{ 61163, 10, -4 },
{ 38463, 10, -4 },
{ 51641, 10, -4 },
{ 28941, 10, -4 },
{ 2828, 10, -3 },
{ 29652, 10, -4 },
{ 38312, 10, -4 }
},
y {
{ 16374, 10, -4 },
{ 11374, 10, -4 },
{ 29422, 10, -4 },
{ 13327, 10, -4 },
{ 31374, 10, -4 },
{ 26374, 10, -4 },
{ 1375, 10, -4 },
{ -4503, 10, -4 },
{ -4503, 10, -4 },
{ -14014, 10, -4 },
{ 26374, 10, -4 },
{ 16429, 10, -4 },
{ 30442, 10, -4 },
{ 1435, 10, -3 },
{ 2301, 10, -3 },
{ 31374, 10, -4 },
{ 26374, 10, -4 },
{ 41374, 10, -4 },
{ 31374, 10, -4 },
{ 16374, 10, -4 },
{ 46374, 10, -4 },
{ 26374, 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 },
{ -38284, 10, -4 },
{ -3933, 10, -3 },
{ -29149, 10, -4 },
{ -46374, 10, -4 },
{ 22998, 10, -4 },
{ 10263, 10, -4 },
{ 16429, 10, -4 },
{ 35811, 10, -4 },
{ 34086, 10, -4 },
{ 11828, 10, -4 },
{ 8454, 10, -4 },
{ 27618, 10, -4 },
{ 19366, 10, -4 },
{ 37574, 10, -4 },
{ 25175, 10, -4 },
{ 40298, 10, -4 },
{ 47201, 10, -4 },
{ 36124, 10, -4 },
{ 36124, 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 },
{ -4273, 10, -3 },
{ -5139, 10, -3 },
{ -50019, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
10,
16,
22,
22,
24,
25,
26,
27,
31,
31,
32,
33,
34,
34
},
aid2 {
8,
9,
30,
10,
30,
6,
24,
25,
26,
28,
27,
28,
32,
33,
35,
36,
35,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 772, 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 7
},
{
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 '00000371F07BB8000000000000000000000000000001E24400003060
0000000000004801D000001E00180000000C2CC19B07331E87C00400AA022372300092080220A0
001C88A1AE8C981D66B284B13BB4302A64DE118EA807B0D0120E6000010000004000C000020000
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 "(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(p-tolyl)tetrazol
-2-yl]acetyl]amino]-N-cyclopentyl-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 "(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)-
2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylbutanamide"
},
{
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 "(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylp
henyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide"
},
{
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 "(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)t
etrazol-2-yl]acetyl]amino]-N-cyclopentylbutanamide"
},
{
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 "(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(4-methylphenyl)-
1,2,3,4-tetrazol-2-yl]ethanoyl]amino]-N-cyclopentyl-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 "(2S)-N-cyclopentyl-2-[piperonyl-[2-[5-(p-tolyl)tetrazol-2-
yl]acetyl]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/C27H32N6O4/c1-3-22(27(35)28-21-6-4-5-7-21)32(15-1
9-10-13-23-24(14-19)37-17-36-23)25(34)16-33-30-26(29-31-33)20-11-8-18(2)9-12-2
0/h8-14,21-22H,3-7,15-17H2,1-2H3,(H,28,35)/t22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HVTPLEZMHYFVCW-QFIPXVFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "504.24850352"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H32N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "504.6"
},
{
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)NC1CCCC1)N(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C
5=CC=C(C=C5)C"
},
{
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)NC1CCCC1)N(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N
=N4)C5=CC=C(C=C5)C"
},
{
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 "504.24850352"
}
},
count {
heavy-atom 37,
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
}
}
}