PC-Compounds ::= {
{
id {
id cid 54677847
},
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,
45,
46,
47,
48
},
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
12,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25
},
aid2 {
14,
45,
13,
4,
10,
13,
7,
9,
6,
13,
14,
8,
26,
27,
11,
17,
12,
28,
29,
14,
18,
11,
19,
20,
15,
30,
31,
16,
32,
33,
22,
34,
35,
21,
36,
21,
37,
23,
38,
24,
39,
40,
25,
41,
42,
24,
43,
44,
46,
47,
48
},
order {
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
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,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 67275, 10, -4 },
{ 53002, 10, -4 },
{ 70604, 10, -4 },
{ 78694, 10, -4 },
{ 59855, 10, -4 },
{ 50704, 10, -4 },
{ 86784, 10, -4 },
{ 4962, 10, -3 },
{ 77765, 10, -4 },
{ 73694, 10, -4 },
{ 83694, 10, -4 },
{ 40469, 10, -4 },
{ 61024, 10, -4 },
{ 68282, 10, -4 },
{ 39386, 10, -4 },
{ 30235, 10, -4 },
{ 95347, 10, -4 },
{ 86801, 10, -4 },
{ 68347, 10, -4 },
{ 8904, 10, -3 },
{ 95355, 10, -4 },
{ 29151, 10, -4 },
{ 73486, 10, -4 },
{ 83902, 10, -4 },
{ 2, 10, 0 },
{ 49227, 10, -4 },
{ 44518, 10, -4 },
{ 51097, 10, -4 },
{ 55807, 10, -4 },
{ 38993, 10, -4 },
{ 34283, 10, -4 },
{ 40862, 10, -4 },
{ 45572, 10, -4 },
{ 28758, 10, -4 },
{ 24048, 10, -4 },
{ 100763, 10, -4 },
{ 87107, 10, -4 },
{ 62148, 10, -4 },
{ 9524, 10, -3 },
{ 100777, 10, -4 },
{ 30628, 10, -4 },
{ 35338, 10, -4 },
{ 70365, 10, -4 },
{ 87023, 10, -4 },
{ 72305, 10, -4 },
{ 175, 10, -2 },
{ 14326, 10, -4 },
{ 225, 10, -2 }
},
y {
{ -14071, 10, -4 },
{ 18322, 10, -4 },
{ 16441, 10, -4 },
{ 10563, 10, -4 },
{ 2001, 10, -4 },
{ -2032, 10, -4 },
{ 16441, 10, -4 },
{ -11973, 10, -4 },
{ 188, 10, -4 },
{ 25951, 10, -4 },
{ 25951, 10, -4 },
{ -16005, 10, -4 },
{ 12351, 10, -4 },
{ -4122, 10, -4 },
{ -25946, 10, -4 },
{ -29978, 10, -4 },
{ 11131, 10, -4 },
{ -4269, 10, -4 },
{ 34891, 10, -4 },
{ 34891, 10, -4 },
{ 1055, 10, -4 },
{ -39919, 10, -4 },
{ 43951, 10, -4 },
{ 43951, 10, -4 },
{ -43951, 10, -4 },
{ 399, 10, -3 },
{ -244, 10, -3 },
{ -17994, 10, -4 },
{ -11564, 10, -4 },
{ -9983, 10, -4 },
{ -16413, 10, -4 },
{ -31968, 10, -4 },
{ -25537, 10, -4 },
{ -23956, 10, -4 },
{ -30387, 10, -4 },
{ 14148, 10, -4 },
{ -10461, 10, -4 },
{ 34819, 10, -4 },
{ 34819, 10, -4 },
{ -1953, 10, -4 },
{ -45941, 10, -4 },
{ -3951, 10, -3 },
{ 49309, 10, -4 },
{ 49309, 10, -4 },
{ -17696, 10, -4 },
{ -38278, 10, -4 },
{ -46451, 10, -4 },
{ -49625, 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,
7,
7,
9,
9,
10,
10,
11,
17,
18,
19,
20,
23
},
aid2 {
4,
10,
13,
7,
9,
13,
14,
11,
17,
14,
18,
11,
19,
20,
21,
21,
23,
24,
24
}
}
}
}
}
},
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 { 54, 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 "2021.05.07"
},
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 6
},
{
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 '00000371E07A30000000000000000000000000000001600000003060
8000000000005881FC00001E00000800000C0C819E0032C0F30C1200A803257254008280202122
20089821306CD80826F2C0919184700866C401C8D90798C8F08E80000200000200000000040000
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 "3-heptyl-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 "2021.05.07"
},
value sval "3-heptyl-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 "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-heptyl-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 "2021.05.07"
},
value sval "3-heptyl-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 "2021.05.07"
},
value sval "3-heptyl-4-oxidanyl-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 "3-heptyl-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 "2021.05.07"
},
value sval "InChI=1S/C22H23NO2/c1-2-3-4-5-6-11-18-21(24)17-13-9-12-16-
15-10-7-8-14-19(15)23(20(16)17)22(18)25/h7-10,12-14,24H,2-6,11H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JZFKROGLJGCBEJ-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 { 63, 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 "333.172878976"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "333.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCCC1=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 "CCCCCCCC1=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 "333.172878976"
}
},
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
}
}
}