PC-Compounds ::= {
{
id {
id cid 70392359
},
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
},
element {
o,
n,
n,
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
}
},
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,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
18,
18,
18
},
aid2 {
17,
4,
8,
23,
10,
17,
41,
5,
19,
20,
11,
21,
22,
7,
9,
12,
14,
24,
25,
16,
26,
27,
10,
28,
13,
29,
30,
31,
15,
32,
15,
33,
34,
35,
36,
37,
38,
39,
40,
18,
42,
43,
44
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
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
},
conformers {
{
x {
{ 4744, 10, -3 },
{ 2269, 10, -3 },
{ 3012, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 2146, 10, -3 },
{ 128, 10, -2 },
{ 1403, 10, -3 },
{ 2146, 10, -3 },
{ 3012, 10, -3 },
{ 48671, 10, -4 },
{ 3012, 10, -3 },
{ 3878, 10, -3 },
{ 128, 10, -2 },
{ 3878, 10, -3 },
{ 5369, 10, -4 },
{ 3878, 10, -3 },
{ 3878, 10, -3 },
{ 35335, 10, -4 },
{ 27365, 10, -4 },
{ 36025, 10, -4 },
{ 43996, 10, -4 },
{ 2269, 10, -3 },
{ 10679, 10, -4 },
{ 6694, 10, -4 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 1609, 10, -3 },
{ 51771, 10, -4 },
{ 5404, 10, -3 },
{ 45571, 10, -4 },
{ 3012, 10, -3 },
{ 4415, 10, -3 },
{ 6599, 10, -4 },
{ 128, 10, -2 },
{ 19, 10, -1 },
{ 4415, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 24751, 10, -4 },
{ 4498, 10, -3 },
{ 3878, 10, -3 },
{ 3258, 10, -3 }
},
y {
{ 462, 10, -2 },
{ 936, 10, -2 },
{ 462, 10, -2 },
{ 986, 10, -2 },
{ 936, 10, -2 },
{ 212, 10, -2 },
{ 162, 10, -2 },
{ 986, 10, -2 },
{ 312, 10, -2 },
{ 362, 10, -2 },
{ 986, 10, -2 },
{ 162, 10, -2 },
{ 312, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 936, 10, -2 },
{ 512, 10, -2 },
{ 612, 10, -2 },
{ 103349, 10, -4 },
{ 103349, 10, -4 },
{ 8885, 10, -3 },
{ 8885, 10, -3 },
{ 874, 10, -2 },
{ 22026, 10, -4 },
{ 15123, 10, -4 },
{ 103349, 10, -4 },
{ 103349, 10, -4 },
{ 343, 10, -2 },
{ 93231, 10, -4 },
{ 1017, 10, -2 },
{ 103969, 10, -4 },
{ 1, 10, 0 },
{ 343, 10, -2 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 181, 10, -2 },
{ 98969, 10, -4 },
{ 905, 10, -2 },
{ 88231, 10, -4 },
{ 493, 10, -2 },
{ 612, 10, -2 },
{ 674, 10, -2 },
{ 612, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
10,
12,
13
},
aid2 {
9,
12,
10,
13,
15,
15
}
}
}
}
}
},
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 { 176, 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 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 5
},
{
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 '00000371E07320000000000000000000000000000000000000003000
00000000000000010000001E00100000000C08C1980432C082C000008802255250008200002102
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-ethylpropan-1-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-ethyl-1-propanamine"
},
{
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-ethylpropan-1-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-ethylpropan-1-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-ethylpropan-1-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;ethyl(propyl)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.C5H13N/c1-3-9-5-4-6-10(7-9)11-8(2)12;1-3
-5-6-4-2/h4-7H,3H2,1-2H3,(H,11,12);6H,3-5H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OZQIWLPALKVVLO-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 "250.204513457"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H26N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "250.38"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCNCC.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 "CCCNCC.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 "250.204513457"
}
},
count {
heavy-atom 18,
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 2,
tautomers -1
}
}
}