PC-Compounds ::= {
{
id {
id cid 53393837
},
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
},
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
33,
33,
33,
34,
34,
34
},
aid2 {
20,
21,
30,
33,
32,
34,
11,
17,
21,
18,
19,
20,
8,
9,
25,
26,
10,
26,
12,
13,
35,
14,
36,
37,
15,
38,
39,
16,
40,
41,
16,
42,
43,
44,
45,
20,
46,
47,
22,
48,
49,
23,
50,
51,
25,
24,
52,
53,
24,
54,
55,
56,
57,
58,
59,
27,
28,
29,
30,
60,
31,
61,
32,
32,
62,
63,
64,
65,
66,
67,
68
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
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,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 53903, 10, -4 },
{ 81482, 10, -4 },
{ 61027, 10, -4 },
{ 78347, 10, -4 },
{ 65659, 10, -4 },
{ 3989, 10, -3 },
{ 73347, 10, -4 },
{ 70257, 10, -4 },
{ 83347, 10, -4 },
{ 86437, 10, -4 },
{ 69726, 10, -4 },
{ 79671, 10, -4 },
{ 63848, 10, -4 },
{ 83739, 10, -4 },
{ 67916, 10, -4 },
{ 77861, 10, -4 },
{ 55714, 10, -4 },
{ 34013, 10, -4 },
{ 35823, 10, -4 },
{ 49836, 10, -4 },
{ 71537, 10, -4 },
{ 24067, 10, -4 },
{ 25878, 10, -4 },
{ 2, 10, 0 },
{ 67469, 10, -4 },
{ 78347, 10, -4 },
{ 78347, 10, -4 },
{ 69687, 10, -4 },
{ 87007, 10, -4 },
{ 69687, 10, -4 },
{ 87007, 10, -4 },
{ 78347, 10, -4 },
{ 52366, 10, -4 },
{ 87007, 10, -4 },
{ 7337, 10, -3 },
{ 79239, 10, -4 },
{ 85687, 10, -4 },
{ 58708, 10, -4 },
{ 59541, 10, -4 },
{ 88879, 10, -4 },
{ 88046, 10, -4 },
{ 68348, 10, -4 },
{ 619, 10, -2 },
{ 83433, 10, -4 },
{ 76152, 10, -4 },
{ 50141, 10, -4 },
{ 57422, 10, -4 },
{ 39585, 10, -4 },
{ 32304, 10, -4 },
{ 35391, 10, -4 },
{ 41839, 10, -4 },
{ 245, 10, -2 },
{ 18052, 10, -4 },
{ 20305, 10, -4 },
{ 27587, 10, -4 },
{ 1486, 10, -3 },
{ 15693, 10, -4 },
{ 62329, 10, -4 },
{ 63162, 10, -4 },
{ 64318, 10, -4 },
{ 92377, 10, -4 },
{ 92377, 10, -4 },
{ 55466, 10, -4 },
{ 46997, 10, -4 },
{ 49266, 10, -4 },
{ 83907, 10, -4 },
{ 92377, 10, -4 },
{ 90107, 10, -4 }
},
y {
{ 45329, 10, -4 },
{ 22104, 10, -4 },
{ -41555, 10, -4 },
{ -51555, 10, -4 },
{ 29149, 10, -4 },
{ 35148, 10, -4 },
{ 3833, 10, -4 },
{ -5677, 10, -4 },
{ 3833, 10, -4 },
{ -5677, 10, -4 },
{ 38284, 10, -4 },
{ 3933, 10, -3 },
{ 46374, 10, -4 },
{ 48465, 10, -4 },
{ 5551, 10, -3 },
{ 56555, 10, -4 },
{ 28104, 10, -4 },
{ 43239, 10, -4 },
{ 26013, 10, -4 },
{ 36194, 10, -4 },
{ 21059, 10, -4 },
{ 42193, 10, -4 },
{ 24968, 10, -4 },
{ 33058, 10, -4 },
{ 11923, 10, -4 },
{ -11555, 10, -4 },
{ -21555, 10, -4 },
{ -26555, 10, -4 },
{ -26555, 10, -4 },
{ -36555, 10, -4 },
{ -36555, 10, -4 },
{ -41555, 10, -4 },
{ -36555, 10, -4 },
{ -56555, 10, -4 },
{ 33268, 10, -4 },
{ 33145, 10, -4 },
{ 3783, 10, -3 },
{ 49842, 10, -4 },
{ 41915, 10, -4 },
{ 44998, 10, -4 },
{ 52925, 10, -4 },
{ 61695, 10, -4 },
{ 5701, 10, -3 },
{ 59273, 10, -4 },
{ 62515, 10, -4 },
{ 25386, 10, -4 },
{ 22144, 10, -4 },
{ 45957, 10, -4 },
{ 49198, 10, -4 },
{ 19828, 10, -4 },
{ 24513, 10, -4 },
{ 48378, 10, -4 },
{ 43693, 10, -4 },
{ 2225, 10, -3 },
{ 19008, 10, -4 },
{ 36525, 10, -4 },
{ 28598, 10, -4 },
{ 1539, 10, -3 },
{ 7463, 10, -4 },
{ -23455, 10, -4 },
{ -23455, 10, -4 },
{ -39655, 10, -4 },
{ -31186, 10, -4 },
{ -33455, 10, -4 },
{ -41925, 10, -4 },
{ -61925, 10, -4 },
{ -59655, 10, -4 },
{ -51186, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
10,
27,
27,
28,
29,
30,
31
},
aid2 {
8,
9,
26,
10,
26,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 67, 10, 1 }
},
{
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 0
},
{
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 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 "2021.05.07"
},
value binary '00000371F07BB8000000000000000000000000000001600000003C60
8000000000000001C000001E00080000000C2CC19B06331687000400AA022372300092080220A0
001C8820AE8C980D66A284B13B94302264CE118AA807B0D0100E20000100000040004000020000
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 "N-cyclohexyl-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2
-oxo-2-(1-piperidyl)ethyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-cyclohexyl-2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-N-[2
-oxo-2-(1-piperidinyl)ethyl]acetamide"
},
{
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 "N-cyclohexyl-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-y
l]-N-(2-oxo-2-piperidin-1-ylethyl)acetamide"
},
{
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 "N-cyclohexyl-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2
-oxo-2-piperidin-1-ylethyl)acetamide"
},
{
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 "N-cyclohexyl-2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2
-yl]-N-(2-oxidanylidene-2-piperidin-1-yl-ethyl)ethanamide"
},
{
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 "N-cyclohexyl-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2
-keto-2-piperidino-ethyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H34N6O4/c1-33-20-12-11-18(15-21(20)34-2)24-25-
27-30(26-24)17-23(32)29(19-9-5-3-6-10-19)16-22(31)28-13-7-4-8-14-28/h11-12,15,
19H,3-10,13-14,16-17H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LYQUSYNMLDLOMX-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "470.26415359"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H34N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)N(CC(=O)N3CCCCC3)C4CCCCC4
)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)N(CC(=O)N3CCCCC3)C4CCCCC4
)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 { 103, 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 "470.26415359"
}
},
count {
heavy-atom 34,
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
}
}
}