PC-Compounds ::= {
{
id {
id cid 60584189
},
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
},
element {
o,
o,
o,
o,
n,
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,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
12,
19,
25,
20,
26,
23,
27,
10,
11,
12,
7,
8,
10,
28,
9,
29,
30,
9,
31,
32,
33,
34,
35,
36,
13,
37,
38,
14,
15,
16,
17,
18,
21,
39,
22,
40,
20,
41,
19,
42,
23,
23,
24,
43,
24,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
order {
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 36322, 10, -4 },
{ 43393, 10, -4 },
{ 33733, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 509, 10, -2 },
{ 30333, 10, -4 },
{ 37926, 10, -4 },
{ 49381, 10, -4 },
{ 41788, 10, -4 },
{ 32129, 10, -4 },
{ 27745, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 }
},
y {
{ 1267, 10, -3 },
{ -2233, 10, -3 },
{ -2233, 10, -3 },
{ -3233, 10, -3 },
{ 1267, 10, -3 },
{ 2767, 10, -3 },
{ 25082, 10, -4 },
{ 3733, 10, -3 },
{ 34741, 10, -4 },
{ 2267, 10, -3 },
{ 767, 10, -3 },
{ 767, 10, -3 },
{ 1267, 10, -3 },
{ -233, 10, -3 },
{ 2267, 10, -3 },
{ 767, 10, -3 },
{ -733, 10, -3 },
{ -733, 10, -3 },
{ -1733, 10, -3 },
{ -1733, 10, -3 },
{ 2767, 10, -3 },
{ 1267, 10, -3 },
{ -2233, 10, -3 },
{ 2267, 10, -3 },
{ -1733, 10, -3 },
{ -1733, 10, -3 },
{ -3733, 10, -3 },
{ 31445, 10, -4 },
{ 23478, 10, -4 },
{ 19093, 10, -4 },
{ 38934, 10, -4 },
{ 43318, 10, -4 },
{ 4073, 10, -3 },
{ 33137, 10, -4 },
{ 21594, 10, -4 },
{ 28496, 10, -4 },
{ 2921, 10, -4 },
{ 2921, 10, -4 },
{ 2577, 10, -3 },
{ 147, 10, -3 },
{ -423, 10, -3 },
{ -423, 10, -3 },
{ 3387, 10, -3 },
{ 957, 10, -3 },
{ 2577, 10, -3 },
{ -22699, 10, -4 },
{ -1423, 10, -3 },
{ -1196, 10, -3 },
{ -1196, 10, -3 },
{ -1423, 10, -3 },
{ -22699, 10, -4 },
{ -3196, 10, -3 },
{ -4043, 10, -3 },
{ -42699, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
16,
17,
18,
19,
20,
21,
22
},
aid2 {
15,
16,
17,
18,
21,
22,
20,
19,
23,
23,
24,
24
}
}
}
}
}
},
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 { 447, 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 4
},
{
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 '00000371E07A38000000000000000000000000006000000000003060
00000000000000014000001E00000000000D04C198063206830004008802215210008208002420
000888010E8CC80D273284B51B84312A65C6158AA987BAFC1ECE20000108000040004000021000
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-benzyl-N-(cyclobutylmethyl)-3,4,5-trimethoxy-benzamide"
},
{
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-(cyclobutylmethyl)-3,4,5-trimethoxy-N-(phenylmethyl)benz
amide"
},
{
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-benzyl-N-(cyclobutylmethyl)-3,4,5-trimetho
xybenzamide"
},
{
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-benzyl-N-(cyclobutylmethyl)-3,4,5-trimethoxybenzamide"
},
{
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-(cyclobutylmethyl)-3,4,5-trimethoxy-N-(phenylmethyl)benz
amide"
},
{
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-benzyl-N-(cyclobutylmethyl)-3,4,5-trimethoxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H27NO4/c1-25-19-12-18(13-20(26-2)21(19)27-3)22
(24)23(15-17-10-7-11-17)14-16-8-5-4-6-9-16/h4-6,8-9,12-13,17H,7,10-11,14-15H2,
1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZZFBCOCJDMGQKY-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 { 41, 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 "369.19400834"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H27NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC(=C1OC)OC)C(=O)N(CC2CCC2)CC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC(=C1OC)OC)C(=O)N(CC2CCC2)CC3=CC=CC=C3"
},
{
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 { 48, 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 "369.19400834"
}
},
count {
heavy-atom 27,
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
}
}
}