PC-Compounds ::= {
{
id {
id cid 54705810
},
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
},
element {
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
9,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
21,
21,
21
},
aid2 {
11,
36,
10,
4,
6,
10,
5,
8,
7,
13,
7,
15,
16,
11,
14,
10,
11,
12,
17,
22,
23,
18,
24,
18,
25,
19,
26,
20,
27,
21,
28,
29,
30,
20,
31,
32,
33,
34,
35
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 46806, 10, -4 },
{ 32533, 10, -4 },
{ 50134, 10, -4 },
{ 58224, 10, -4 },
{ 66315, 10, -4 },
{ 53224, 10, -4 },
{ 63224, 10, -4 },
{ 57296, 10, -4 },
{ 39386, 10, -4 },
{ 40554, 10, -4 },
{ 47813, 10, -4 },
{ 30235, 10, -4 },
{ 74878, 10, -4 },
{ 66332, 10, -4 },
{ 47878, 10, -4 },
{ 68571, 10, -4 },
{ 29151, 10, -4 },
{ 74886, 10, -4 },
{ 53016, 10, -4 },
{ 63433, 10, -4 },
{ 2, 10, 0 },
{ 28758, 10, -4 },
{ 24048, 10, -4 },
{ 80294, 10, -4 },
{ 66637, 10, -4 },
{ 41678, 10, -4 },
{ 74771, 10, -4 },
{ 30628, 10, -4 },
{ 35338, 10, -4 },
{ 80307, 10, -4 },
{ 49896, 10, -4 },
{ 66553, 10, -4 },
{ 175, 10, -2 },
{ 14326, 10, -4 },
{ 225, 10, -2 },
{ 51836, 10, -4 }
},
y {
{ -27199, 10, -4 },
{ 5195, 10, -4 },
{ 3313, 10, -4 },
{ -2565, 10, -4 },
{ 3313, 10, -4 },
{ 12824, 10, -4 },
{ 12824, 10, -4 },
{ -1294, 10, -3 },
{ -11127, 10, -4 },
{ -776, 10, -4 },
{ -1725, 10, -3 },
{ -15159, 10, -4 },
{ -1997, 10, -4 },
{ -17396, 10, -4 },
{ 21763, 10, -4 },
{ 21763, 10, -4 },
{ -251, 10, -2 },
{ -12072, 10, -4 },
{ 30824, 10, -4 },
{ 30824, 10, -4 },
{ -29132, 10, -4 },
{ -9138, 10, -4 },
{ -15568, 10, -4 },
{ 1021, 10, -4 },
{ -23589, 10, -4 },
{ 21691, 10, -4 },
{ 21691, 10, -4 },
{ -31122, 10, -4 },
{ -24692, 10, -4 },
{ -15081, 10, -4 },
{ 36181, 10, -4 },
{ 36181, 10, -4 },
{ -23459, 10, -4 },
{ -31632, 10, -4 },
{ -34806, 10, -4 },
{ -30824, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
13,
14,
15,
16,
19
},
aid2 {
4,
6,
10,
5,
8,
7,
13,
7,
15,
16,
11,
14,
10,
11,
18,
18,
19,
20,
20
}
}
}
}
}
},
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 { 484, 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 2
},
{
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
8000000000005881FC00001E00000800000C0C819E0032C0F30C1200A803257254008280202122
20089821306CD80826F2C0919184700866C401C8D90798C0F00E80000200000200000000040000
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-propyl-1-azatetracyclo[7.6.1.05,16.010,15]hexa
deca-3,5,7,9(16),10,12,14-heptaen-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-propyl-1-azatetracyclo[7.6.1.05,16.010,15]hexa
deca-3,5,7,9(16),10,12,14-heptaen-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-propyl-1-azatetracyclo[7.6.1.05,16.
010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-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-propyl-1-azatetracyclo[7.6.1.05,16.010,15]hexa
deca-3,5,7,9(16),10,12,14-heptaen-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 "4-oxidanyl-3-propyl-1-azatetracyclo[7.6.1.05,16.010,15]hex
adeca-3,5,7,9(16),10,12,14-heptaen-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-propyl-1-azatetracyclo[7.6.1.05,16.010,15]hexa
deca-3,5,7,9(16),10,12,14-heptaen-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/C18H15NO2/c1-2-6-14-17(20)13-9-5-8-12-11-7-3-4-10
-15(11)19(16(12)13)18(14)21/h3-5,7-10,20H,2,6H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NMPBZWVXRNEOGQ-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 { 42, 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 "277.110278721"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H15NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "277.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)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 "277.110278721"
}
},
count {
heavy-atom 21,
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
}
}
}