PC-Compounds ::= {
{
id {
id cid 54705738
},
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
},
element {
o,
o,
n,
c,
c,
c,
c,
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,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
11,
35,
10,
4,
6,
10,
5,
8,
7,
12,
7,
15,
16,
11,
14,
10,
11,
13,
17,
28,
18,
26,
27,
17,
29,
19,
30,
20,
31,
32,
21,
22,
20,
33,
34,
23,
36,
24,
37,
25,
38,
25,
39,
40
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 47889, 10, -4 },
{ 33616, 10, -4 },
{ 51218, 10, -4 },
{ 59308, 10, -4 },
{ 67398, 10, -4 },
{ 54308, 10, -4 },
{ 64308, 10, -4 },
{ 58379, 10, -4 },
{ 40469, 10, -4 },
{ 41638, 10, -4 },
{ 48896, 10, -4 },
{ 75961, 10, -4 },
{ 31318, 10, -4 },
{ 67416, 10, -4 },
{ 48961, 10, -4 },
{ 69655, 10, -4 },
{ 7597, 10, -3 },
{ 30235, 10, -4 },
{ 541, 10, -2 },
{ 64516, 10, -4 },
{ 38302, 10, -4 },
{ 21084, 10, -4 },
{ 37218, 10, -4 },
{ 2, 10, 0 },
{ 28068, 10, -4 },
{ 29842, 10, -4 },
{ 25132, 10, -4 },
{ 81377, 10, -4 },
{ 67721, 10, -4 },
{ 42762, 10, -4 },
{ 75854, 10, -4 },
{ 81391, 10, -4 },
{ 50979, 10, -4 },
{ 67637, 10, -4 },
{ 52919, 10, -4 },
{ 43976, 10, -4 },
{ 16082, 10, -4 },
{ 4222, 10, -3 },
{ 14326, 10, -4 },
{ 27396, 10, -4 }
},
y {
{ -20119, 10, -4 },
{ 12274, 10, -4 },
{ 10392, 10, -4 },
{ 4515, 10, -4 },
{ 10392, 10, -4 },
{ 19903, 10, -4 },
{ 19903, 10, -4 },
{ -586, 10, -3 },
{ -4048, 10, -4 },
{ 6303, 10, -4 },
{ -1017, 10, -3 },
{ 5083, 10, -4 },
{ -808, 10, -3 },
{ -10317, 10, -4 },
{ 28842, 10, -4 },
{ 28842, 10, -4 },
{ -4993, 10, -4 },
{ -18021, 10, -4 },
{ 37903, 10, -4 },
{ 37903, 10, -4 },
{ -2393, 10, -3 },
{ -22053, 10, -4 },
{ -33871, 10, -4 },
{ -31994, 10, -4 },
{ -37903, 10, -4 },
{ -2058, 10, -4 },
{ -8488, 10, -4 },
{ 81, 10, -2 },
{ -16509, 10, -4 },
{ 28771, 10, -4 },
{ 28771, 10, -4 },
{ -8001, 10, -4 },
{ 4326, 10, -3 },
{ 4326, 10, -3 },
{ -23744, 10, -4 },
{ -2143, 10, -3 },
{ -18389, 10, -4 },
{ -37534, 10, -4 },
{ -34494, 10, -4 },
{ -44067, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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,
12,
14,
15,
16,
18,
18,
19,
21,
22,
23,
24
},
aid2 {
4,
6,
10,
5,
8,
7,
12,
7,
15,
16,
11,
14,
10,
11,
17,
17,
19,
20,
21,
22,
20,
23,
24,
25,
25
}
}
}
}
}
},
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 { 577, 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 "2021.10.14"
},
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 1
},
{
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 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 "2021.10.14"
},
value binary '00000371C07A30000000000000000000000000000001600000003060
C100000000005881FC00001E00000800000C0C819E0030C0F30C1200A803257254008280202122
20089821306CD80826F2C0919184700866C401C8D90798C8F08E80000200000200000000040000
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 "3-benzyl-4-hydroxy-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 "2021.10.14"
},
value sval "4-hydroxy-3-(phenylmethyl)-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 "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-benzyl-4-hydroxy-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 "2021.10.14"
},
value sval "3-benzyl-4-hydroxy-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 "2021.10.14"
},
value sval "4-oxidanyl-3-(phenylmethyl)-1-azatetracyclo[7.6.1.05,16.01
0,15]hexadeca-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 "2021.10.14"
},
value sval "3-benzyl-4-hydroxy-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 "2021.10.14"
},
value sval "InChI=1S/C22H15NO2/c24-21-17-11-6-10-16-15-9-4-5-12-19(15)
23(20(16)17)22(25)18(21)13-14-7-2-1-3-8-14/h1-12,24H,13H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZTGOAIMRLCHKBE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 47, 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 "325.110278721"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H15NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "325.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)CC2=C(C3=CC=CC4=C3N(C2=O)C5=CC=CC=C45)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)CC2=C(C3=CC=CC4=C3N(C2=O)C5=CC=CC=C45)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 422, 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 "325.110278721"
}
},
count {
heavy-atom 25,
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
}
}
}