PC-Compounds ::= {
{
id {
id cid 896
},
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
},
element {
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
16,
16,
17,
17,
17
},
aid2 {
13,
17,
15,
8,
9,
23,
10,
15,
27,
6,
7,
9,
8,
11,
10,
18,
19,
12,
20,
21,
22,
13,
24,
14,
25,
14,
26,
16,
28,
29,
30,
31,
32,
33
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 96565, 10, -4 },
{ 64103, 10, -4 },
{ 80102, 10, -4 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 6721, 10, -3 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 76995, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 89887, 10, -4 },
{ 92993, 10, -4 },
{ 2, 10, 0 },
{ 67004, 10, -4 },
{ 61072, 10, -4 },
{ 76139, 10, -4 },
{ 77201, 10, -4 },
{ 83133, 10, -4 },
{ 66029, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 75961, 10, -4 },
{ 98886, 10, -4 },
{ 94919, 10, -4 },
{ 871, 10, -2 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -3373, 10, -4 },
{ 10366, 10, -4 },
{ -21421, 10, -4 },
{ 15747, 10, -4 },
{ -5326, 10, -4 },
{ -8373, 10, -4 },
{ 4179, 10, -4 },
{ -18373, 10, -4 },
{ -13373, 10, -4 },
{ 6241, 10, -4 },
{ -3373, 10, -4 },
{ -23373, 10, -4 },
{ -8373, 10, -4 },
{ -18373, 10, -4 },
{ 17809, 10, -4 },
{ 27314, 10, -4 },
{ -8373, 10, -4 },
{ 10376, 10, -4 },
{ 5053, 10, -4 },
{ -13373, 10, -4 },
{ 45, 10, -4 },
{ 5368, 10, -4 },
{ -27314, 10, -4 },
{ 2827, 10, -4 },
{ -29573, 10, -4 },
{ -21473, 10, -4 },
{ 20361, 10, -4 },
{ 25388, 10, -4 },
{ 33207, 10, -4 },
{ 2924, 10, -3 },
{ -3004, 10, -4 },
{ -11473, 10, -4 },
{ -13743, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
6,
8,
11,
12,
13
},
aid2 {
8,
9,
6,
9,
8,
11,
12,
13,
14,
14
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 27, 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 "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371E07330000000000000000000000000000001600000003000
0000000000005801F000001E00100000000C0CC19E063EC6F2C99400A803357754008288203122
2008D9A03E6C980C26E2C4B19B84302864D611C8E807B0D0F20E80400100000200000080020000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)
7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DRLFMBDRBRZALE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 8, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "232.121177757"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H16N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "232.28"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 541, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "232.121177757"
}
},
count {
heavy-atom 17,
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
}
}
}