PC-Compounds ::= {
{
id {
id cid 53347942
},
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,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
33,
33,
33,
34,
34,
34
},
aid2 {
23,
24,
30,
33,
32,
34,
11,
22,
24,
14,
23,
57,
8,
9,
25,
26,
10,
26,
12,
13,
35,
15,
36,
37,
16,
38,
39,
18,
19,
40,
17,
41,
42,
17,
43,
44,
45,
46,
20,
47,
48,
21,
49,
50,
21,
51,
52,
53,
54,
23,
55,
56,
25,
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 {
{ 52981, 10, -4 },
{ 80559, 10, -4 },
{ 60104, 10, -4 },
{ 77425, 10, -4 },
{ 64736, 10, -4 },
{ 38968, 10, -4 },
{ 72425, 10, -4 },
{ 69334, 10, -4 },
{ 82425, 10, -4 },
{ 85515, 10, -4 },
{ 68804, 10, -4 },
{ 78749, 10, -4 },
{ 62926, 10, -4 },
{ 3309, 10, -3 },
{ 82816, 10, -4 },
{ 66993, 10, -4 },
{ 76938, 10, -4 },
{ 3618, 10, -3 },
{ 2309, 10, -3 },
{ 2809, 10, -3 },
{ 2, 10, 0 },
{ 54791, 10, -4 },
{ 48913, 10, -4 },
{ 70614, 10, -4 },
{ 66547, 10, -4 },
{ 77425, 10, -4 },
{ 77425, 10, -4 },
{ 68764, 10, -4 },
{ 86085, 10, -4 },
{ 68764, 10, -4 },
{ 86085, 10, -4 },
{ 77425, 10, -4 },
{ 51444, 10, -4 },
{ 86085, 10, -4 },
{ 62638, 10, -4 },
{ 78316, 10, -4 },
{ 84765, 10, -4 },
{ 57786, 10, -4 },
{ 58619, 10, -4 },
{ 30275, 10, -4 },
{ 87956, 10, -4 },
{ 87123, 10, -4 },
{ 67426, 10, -4 },
{ 60977, 10, -4 },
{ 82511, 10, -4 },
{ 7523, 10, -3 },
{ 41844, 10, -4 },
{ 3928, 10, -3 },
{ 17026, 10, -4 },
{ 23738, 10, -4 },
{ 32239, 10, -4 },
{ 23942, 10, -4 },
{ 169, 10, -2 },
{ 14336, 10, -4 },
{ 49219, 10, -4 },
{ 565, 10, -2 },
{ 36446, 10, -4 },
{ 61407, 10, -4 },
{ 6224, 10, -3 },
{ 63395, 10, -4 },
{ 91454, 10, -4 },
{ 91454, 10, -4 },
{ 54544, 10, -4 },
{ 46074, 10, -4 },
{ 48344, 10, -4 },
{ 82985, 10, -4 },
{ 91454, 10, -4 },
{ 89185, 10, -4 }
},
y {
{ 44293, 10, -4 },
{ 21068, 10, -4 },
{ -42591, 10, -4 },
{ -52591, 10, -4 },
{ 28113, 10, -4 },
{ 34113, 10, -4 },
{ 2797, 10, -4 },
{ -6713, 10, -4 },
{ 2797, 10, -4 },
{ -6713, 10, -4 },
{ 37248, 10, -4 },
{ 38294, 10, -4 },
{ 45339, 10, -4 },
{ 42203, 10, -4 },
{ 47429, 10, -4 },
{ 54474, 10, -4 },
{ 55519, 10, -4 },
{ 51713, 10, -4 },
{ 42203, 10, -4 },
{ 57591, 10, -4 },
{ 51713, 10, -4 },
{ 27068, 10, -4 },
{ 35158, 10, -4 },
{ 20023, 10, -4 },
{ 10887, 10, -4 },
{ -12591, 10, -4 },
{ -22591, 10, -4 },
{ -27591, 10, -4 },
{ -27591, 10, -4 },
{ -37591, 10, -4 },
{ -37591, 10, -4 },
{ -42591, 10, -4 },
{ -37591, 10, -4 },
{ -57591, 10, -4 },
{ 366, 10, -2 },
{ 32109, 10, -4 },
{ 36794, 10, -4 },
{ 48806, 10, -4 },
{ 40879, 10, -4 },
{ 36678, 10, -4 },
{ 43962, 10, -4 },
{ 51889, 10, -4 },
{ 60659, 10, -4 },
{ 55974, 10, -4 },
{ 58237, 10, -4 },
{ 61479, 10, -4 },
{ 49192, 10, -4 },
{ 57083, 10, -4 },
{ 40914, 10, -4 },
{ 36037, 10, -4 },
{ 62199, 10, -4 },
{ 62199, 10, -4 },
{ 57083, 10, -4 },
{ 49192, 10, -4 },
{ 2435, 10, -3 },
{ 21108, 10, -4 },
{ 28449, 10, -4 },
{ 14354, 10, -4 },
{ 6427, 10, -4 },
{ -24491, 10, -4 },
{ -24491, 10, -4 },
{ -40691, 10, -4 },
{ -32222, 10, -4 },
{ -34491, 10, -4 },
{ -42961, 10, -4 },
{ -62961, 10, -4 },
{ -60691, 10, -4 },
{ -52222, 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 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 '00000371F07BB8000000000000000000000000000001E20000003060
0000000000000001C000001E00180000000C2CC19B06331687C00400AA022372300092080220A0
001C88A0AE8C980D66A284B13B94302264DE118AA807B0D0100E20000100000040004000020000
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-N-[2-(cyclopentylamino)-2-oxo-ethyl]-2-[5-(3,
4-dimethoxyphenyl)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 "2021.05.07"
},
value sval "N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(3,4
-dimethoxyphenyl)-2-tetrazolyl]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-N-[2-(cyclopentylamino)-2-oxoet
hyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(3,4
-dimethoxyphenyl)tetrazol-2-yl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxidanylidene-ethyl
]-2-[5-(3,4-dimethoxyphenyl)-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 "2021.05.07"
},
value sval "N-cyclohexyl-N-[2-(cyclopentylamino)-2-keto-ethyl]-2-[5-(3
,4-dimethoxyphenyl)tetrazol-2-yl]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/c1-33-20-13-12-17(14-21(20)34-2)24-26-
28-30(27-24)16-23(32)29(19-10-4-3-5-11-19)15-22(31)25-18-8-6-7-9-18/h12-14,18-
19H,3-11,15-16H2,1-2H3,(H,25,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZGWGAAKMDBNVFV-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 { 38, 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)NC3CCCC3)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)NC3CCCC3)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 { 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 "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
}
}
}