PC-Compounds ::= {
{
id {
id cid 58597805
},
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
},
element {
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
19,
30,
11,
5,
11,
38,
8,
14,
15,
6,
8,
32,
7,
33,
34,
9,
10,
35,
36,
37,
39,
40,
41,
42,
43,
44,
17,
13,
22,
23,
45,
16,
46,
47,
48,
49,
50,
51,
52,
53,
19,
24,
21,
25,
19,
20,
26,
21,
27,
54,
55,
56,
57,
58,
59,
60,
28,
61,
29,
62,
28,
63,
29,
64,
65,
66,
31,
67,
68,
69,
70,
71
},
order {
single,
single,
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,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 8,
bottom 6,
below 32,
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,
70,
71
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 92573, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 66592, 10, -4 },
{ 103503, 10, -4 },
{ 111972, 10, -4 },
{ 109703, 10, -4 },
{ 104142, 10, -4 },
{ 97942, 10, -4 },
{ 91742, 10, -4 },
{ 3732, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 },
{ 60201, 10, -4 },
{ 57932, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -175, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 425, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ 275, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ 125, 10, -2 },
{ -475, 10, -2 },
{ -375, 10, -2 },
{ 525, 10, -2 },
{ 375, 10, -2 },
{ -325, 10, -2 },
{ 75, 10, -2 },
{ -175, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ -525, 10, -2 },
{ -525, 10, -2 },
{ -375, 10, -2 },
{ 125, 10, -2 },
{ -225, 10, -2 },
{ -25, 10, -2 },
{ -325, 10, -2 },
{ 75, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ 213, 10, -2 },
{ 1775, 10, -3 },
{ 1775, 10, -3 },
{ 306, 10, -2 },
{ 36423, 10, -4 },
{ 43326, 10, -4 },
{ 256, 10, -2 },
{ 17131, 10, -4 },
{ 194, 10, -2 },
{ 27869, 10, -4 },
{ 375, 10, -2 },
{ 437, 10, -2 },
{ 375, 10, -2 },
{ -537, 10, -2 },
{ -31674, 10, -4 },
{ -38577, 10, -4 },
{ 525, 10, -2 },
{ 587, 10, -2 },
{ 525, 10, -2 },
{ 42869, 10, -4 },
{ 344, 10, -2 },
{ 32131, 10, -4 },
{ -56, 10, -2 },
{ -47131, 10, -4 },
{ -556, 10, -2 },
{ -57869, 10, -4 },
{ -57869, 10, -4 },
{ -556, 10, -2 },
{ -47131, 10, -4 },
{ -437, 10, -2 },
{ 187, 10, -2 },
{ -194, 10, -2 },
{ -56, 10, -2 },
{ -356, 10, -2 },
{ 106, 10, -2 },
{ -2725, 10, -3 },
{ -2725, 10, -3 },
{ -12131, 10, -4 },
{ -144, 10, -2 },
{ -22869, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
16,
16,
17,
17,
18,
18,
20,
20,
24,
25,
26,
27
},
aid2 {
3,
19,
24,
21,
25,
19,
26,
21,
27,
28,
29,
28,
29
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 519, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 11
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07B30000000000000000000000000000000000000003060
00000000000000014000001E00100000000D2CE19806320683C004008802215210008208002420
000888810C0CC80C663284B51B963928E4D61188A98798C8F08E80000200000800000000040000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(1R)-1-[(dimethylamino)methyl]-3-methyl-butyl]-3-(2-eth
oxy-3-isobutyl-phenyl)benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]-3-[2-ethoxy
-3-(2-methylpropyl)phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R)-1-(dimethylamino)-4-methylpentan-2-y
l]-3-[2-ethoxy-3-(2-methylpropyl)phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]-3-[2-ethoxy
-3-(2-methylpropyl)phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2R)-1-(dimethylamino)-4-methyl-pentan-2-yl]-3-[2-ethox
y-3-(2-methylpropyl)phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(1R)-1-[(dimethylamino)methyl]-3-methyl-butyl]-3-(2-eth
oxy-3-isobutyl-phenyl)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C27H40N2O2/c1-8-31-26-22(15-19(2)3)12-10-14-25(26
)21-11-9-13-23(17-21)27(30)28-24(16-20(4)5)18-29(6)7/h9-14,17,19-20,24H,8,15-1
6,18H2,1-7H3,(H,28,30)/t24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CSZVPVOQXBQEMY-XMMPIXPASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 65, 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 "424.308978523"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H40N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=C(C=CC=C1C2=CC(=CC=C2)C(=O)NC(CC(C)C)CN(C)C)CC(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=C(C=CC=C1C2=CC(=CC=C2)C(=O)N[C@H](CC(C)C)CN(C)C)CC(C
)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 416, 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 "424.308978523"
}
},
count {
heavy-atom 31,
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
}
}
}