PC-Compounds ::= {
{
id {
id cid 54740974
},
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
},
element {
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
14,
14,
15,
15,
17,
17,
18,
19,
19,
19
},
aid2 {
13,
16,
34,
4,
11,
13,
5,
6,
7,
10,
8,
20,
21,
9,
22,
23,
9,
24,
25,
26,
27,
11,
14,
12,
16,
17,
15,
18,
28,
16,
19,
18,
29,
30,
31,
32,
33
},
order {
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 22298, 10, -4 },
{ 36571, 10, -4 },
{ 399, 10, -2 },
{ 4299, 10, -3 },
{ 5299, 10, -3 },
{ 37643, 10, -4 },
{ 58336, 10, -4 },
{ 42782, 10, -4 },
{ 53198, 10, -4 },
{ 5608, 10, -3 },
{ 4799, 10, -3 },
{ 47061, 10, -4 },
{ 3032, 10, -3 },
{ 64643, 10, -4 },
{ 29151, 10, -4 },
{ 37578, 10, -4 },
{ 56097, 10, -4 },
{ 64651, 10, -4 },
{ 2, 10, 0 },
{ 32853, 10, -4 },
{ 32945, 10, -4 },
{ 63034, 10, -4 },
{ 63127, 10, -4 },
{ 43843, 10, -4 },
{ 36945, 10, -4 },
{ 59035, 10, -4 },
{ 52137, 10, -4 },
{ 70059, 10, -4 },
{ 56402, 10, -4 },
{ 70072, 10, -4 },
{ 175, 10, -2 },
{ 14326, 10, -4 },
{ 225, 10, -2 },
{ 30917, 10, -4 }
},
y {
{ 4654, 10, -4 },
{ -27739, 10, -4 },
{ 2772, 10, -4 },
{ 12283, 10, -4 },
{ 12283, 10, -4 },
{ 21222, 10, -4 },
{ 21222, 10, -4 },
{ 30283, 10, -4 },
{ 30283, 10, -4 },
{ 2772, 10, -4 },
{ -3106, 10, -4 },
{ -1348, 10, -3 },
{ -1317, 10, -4 },
{ -2537, 10, -4 },
{ -11668, 10, -4 },
{ -1779, 10, -3 },
{ -17937, 10, -4 },
{ -12613, 10, -4 },
{ -157, 10, -2 },
{ 25159, 10, -4 },
{ 17176, 10, -4 },
{ 17176, 10, -4 },
{ 25159, 10, -4 },
{ 36392, 10, -4 },
{ 32374, 10, -4 },
{ 32374, 10, -4 },
{ 36392, 10, -4 },
{ 48, 10, -3 },
{ -24129, 10, -4 },
{ -15621, 10, -4 },
{ -10026, 10, -4 },
{ -182, 10, -2 },
{ -21374, 10, -4 },
{ -30283, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
3,
4,
5,
10,
10,
11,
12,
12,
13,
14,
15,
17
},
aid2 {
4,
11,
13,
5,
10,
11,
14,
12,
16,
17,
15,
18,
16,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 456, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
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 0
},
{
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 '00000371C07A30000000000000000000000000000001600000003060
8000000000005881F000001E00000800000C0C819E0032C0F30C1200A803257254008280202120
20089821304CD80826E2C0919184700866C401C8D90790C0F00E80000200000200000000040000
040000000000000000'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 "4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexa
deca-3,5,7,9(16),10(15)-pentaen-2-one"
},
{
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 "4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexa
deca-3,5,7,9(16),10(15)-pentaen-2-one"
},
{
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 "4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.05,16.
010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one"
},
{
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 "4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexa
deca-3,5,7,9(16),10(15)-pentaen-2-one"
},
{
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 "3-methyl-4-oxidanyl-1-azatetracyclo[7.6.1.05,16.010,15]hex
adeca-3,5,7,9(16),10(15)-pentaen-2-one"
},
{
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 "4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexa
deca-3,5,7,9(16),10(15)-pentaen-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H15NO2/c1-9-15(18)12-7-4-6-11-10-5-2-3-8-13(10
)17(14(11)12)16(9)19/h4,6-7,18H,2-3,5,8H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UYKXZGSXZSNHAW-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 { 31, 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 "253.110278721"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H15NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "253.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=CC=CC3=C2N(C1=O)C4=C3CCCC4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C2=CC=CC3=C2N(C1=O)C4=C3CCCC4)O"
},
{
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 { 422, 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 "253.110278721"
}
},
count {
heavy-atom 19,
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
}
}
}