PC-Compounds ::= {
{
id {
id cid 70392509
},
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
},
element {
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
20,
20,
20
},
aid2 {
19,
4,
6,
24,
14,
19,
47,
5,
7,
21,
9,
22,
23,
8,
25,
26,
27,
28,
29,
10,
30,
31,
32,
33,
34,
35,
36,
37,
12,
13,
15,
17,
38,
39,
14,
40,
16,
18,
41,
18,
42,
43,
44,
45,
46,
20,
48,
49,
50
},
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,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 2,
top 5,
bottom 7,
below 21,
parity any,
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
},
conformers {
{
x {
{ 51771, 10, -4 },
{ 3135, 10, -3 },
{ 3445, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 57331, 10, -4 },
{ 2579, 10, -3 },
{ 1713, 10, -3 },
{ 2579, 10, -3 },
{ 3445, 10, -3 },
{ 3445, 10, -3 },
{ 4311, 10, -3 },
{ 1713, 10, -3 },
{ 4311, 10, -3 },
{ 4311, 10, -3 },
{ 4311, 10, -3 },
{ 28059, 10, -4 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 3135, 10, -3 },
{ 36025, 10, -4 },
{ 43996, 10, -4 },
{ 1649, 10, -3 },
{ 2269, 10, -3 },
{ 2889, 10, -3 },
{ 52656, 10, -4 },
{ 44685, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 54231, 10, -4 },
{ 627, 10, -2 },
{ 60431, 10, -4 },
{ 15009, 10, -4 },
{ 11024, 10, -4 },
{ 2042, 10, -3 },
{ 3445, 10, -3 },
{ 4848, 10, -3 },
{ 1093, 10, -3 },
{ 1713, 10, -3 },
{ 2333, 10, -3 },
{ 4848, 10, -3 },
{ 29081, 10, -4 },
{ 4931, 10, -3 },
{ 4311, 10, -3 },
{ 3691, 10, -3 }
},
y {
{ 462, 10, -2 },
{ 1086, 10, -2 },
{ 462, 10, -2 },
{ 1036, 10, -2 },
{ 1086, 10, -2 },
{ 1036, 10, -2 },
{ 936, 10, -2 },
{ 1086, 10, -2 },
{ 1036, 10, -2 },
{ 1036, 10, -2 },
{ 212, 10, -2 },
{ 162, 10, -2 },
{ 312, 10, -2 },
{ 362, 10, -2 },
{ 162, 10, -2 },
{ 312, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 512, 10, -2 },
{ 612, 10, -2 },
{ 1005, 10, -2 },
{ 113349, 10, -4 },
{ 113349, 10, -4 },
{ 1148, 10, -2 },
{ 9885, 10, -3 },
{ 9885, 10, -3 },
{ 936, 10, -2 },
{ 874, 10, -2 },
{ 936, 10, -2 },
{ 113349, 10, -4 },
{ 113349, 10, -4 },
{ 108969, 10, -4 },
{ 1005, 10, -2 },
{ 98231, 10, -4 },
{ 98231, 10, -4 },
{ 1005, 10, -2 },
{ 108969, 10, -4 },
{ 22026, 10, -4 },
{ 15123, 10, -4 },
{ 343, 10, -2 },
{ 1, 10, 0 },
{ 343, 10, -2 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 181, 10, -2 },
{ 493, 10, -2 },
{ 612, 10, -2 },
{ 674, 10, -2 },
{ 612, 10, -2 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
11,
11,
13,
14,
15,
16
},
aid2 {
7,
13,
15,
14,
16,
18,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 2, 10, 2 }
},
{
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 2
},
{
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 2
},
{
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 6
},
{
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 '00000371E07B20000000000000000000000000000000000000003000
00000000000000010000001E00100000000C28C1980432C082C000008802255250008200002102
00088880086488082022C09191842008609400C8C8071080800E00000040000000000000008000
000000000000000000'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-(3-ethylphenyl)acetamide;N-propylbutan-2-amine"
},
{
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-(3-ethylphenyl)acetamide;N-propyl-2-butanamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-ethylphenyl)acetamide;N-propylbutan-2-a
mine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-ethylphenyl)acetamide;N-propylbutan-2-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-ethylphenyl)ethanamide;N-propylbutan-2-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-ethylphenyl)acetamide;propyl(sec-butyl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C10H13NO.C7H17N/c1-3-9-5-4-6-10(7-9)11-8(2)12;1-4
-6-8-7(3)5-2/h4-7H,3H2,1-2H3,(H,11,12);7-8H,4-6H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SQSVKDUWWHZNOH-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "278.235813585"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H30N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "278.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCNC(C)CC.CCC1=CC(=CC=C1)NC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCNC(C)CC.CCC1=CC(=CC=C1)NC(=O)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 { 411, 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 "278.235813585"
}
},
count {
heavy-atom 20,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}