PC-Compounds ::= {
{
id {
id cid 151289
},
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,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23
},
aid2 {
11,
5,
8,
11,
5,
12,
15,
6,
13,
29,
6,
24,
7,
9,
10,
9,
25,
26,
27,
28,
13,
16,
14,
14,
17,
18,
19,
30,
31,
32,
20,
33,
22,
34,
21,
35,
23,
36,
21,
37,
38,
23,
39,
40
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 3,
bottom 6,
below 24,
parity any,
type tetrahedral
}
},
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 {
{ 8648, 10, -3 },
{ 69654, 10, -4 },
{ 66028, 10, -4 },
{ 45124, 10, -4 },
{ 62962, 10, -4 },
{ 53181, 10, -4 },
{ 50091, 10, -4 },
{ 66564, 10, -4 },
{ 56782, 10, -4 },
{ 4015, 10, -3 },
{ 79875, 10, -4 },
{ 762, 10, -2 },
{ 37086, 10, -4 },
{ 8317, 10, -3 },
{ 59251, 10, -4 },
{ 33334, 10, -4 },
{ 79393, 10, -4 },
{ 26994, 10, -4 },
{ 93816, 10, -4 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 89988, 10, -4 },
{ 97248, 10, -4 },
{ 58778, 10, -4 },
{ 72703, 10, -4 },
{ 6678, 10, -3 },
{ 59105, 10, -4 },
{ 51524, 10, -4 },
{ 45113, 10, -4 },
{ 54692, 10, -4 },
{ 5505, 10, -3 },
{ 6381, 10, -3 },
{ 35313, 10, -4 },
{ 75192, 10, -4 },
{ 25152, 10, -4 },
{ 97911, 10, -4 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 91881, 10, -4 },
{ 103318, 10, -4 }
},
y {
{ 15705, 10, -4 },
{ 10205, 10, -4 },
{ -7181, 10, -4 },
{ -969, 10, -4 },
{ 2774, 10, -4 },
{ 4853, 10, -4 },
{ 14363, 10, -4 },
{ 19716, 10, -4 },
{ 21795, 10, -4 },
{ 14338, 10, -4 },
{ 8197, 10, -4 },
{ -9426, 10, -4 },
{ 4881, 10, -4 },
{ -1685, 10, -4 },
{ -14535, 10, -4 },
{ 22132, 10, -4 },
{ -19795, 10, -4 },
{ 2563, 10, -4 },
{ -3777, 10, -4 },
{ 20049, 10, -4 },
{ 10198, 10, -4 },
{ -22132, 10, -4 },
{ -14069, 10, -4 },
{ -1802, 10, -4 },
{ 20578, 10, -4 },
{ 25912, 10, -4 },
{ 27543, 10, -4 },
{ 2508, 10, -3 },
{ -7169, 10, -4 },
{ -10333, 10, -4 },
{ -19094, 10, -4 },
{ -18736, 10, -4 },
{ 28008, 10, -4 },
{ -24354, 10, -4 },
{ -3357, 10, -4 },
{ 879, 10, -4 },
{ 24669, 10, -4 },
{ 8881, 10, -4 },
{ -28036, 10, -4 },
{ -15335, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
7,
10,
10,
12,
12,
13,
14,
16,
17,
18,
19,
20,
22
},
aid2 {
6,
13,
3,
7,
10,
13,
16,
14,
17,
18,
19,
20,
22,
21,
23,
21,
23
}
}
}
}
}
},
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 { 495, 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 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 "2021.10.14"
},
value binary '00000371E07B20000000000000000000000000000001600000003C78
81000000000058B1F400001E00100000000C08C19E0433C0F3C99000A803257254008280202502
200899213864D88860FAC0D591942188689702C8C9E71888C08E80000000000200000000000000
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 "21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,2
0]henicosa-2(10),4,6,8,15,17,19-heptaen-14-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 "21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,2
0]heneicosa-2(10),4,6,8,15,17,19-heptaen-14-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 "21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10
.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-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 "21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,2
0]henicosa-2(10),4,6,8,15,17,19-heptaen-14-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 "21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,2
0]henicosa-2(10),4,6,8,15,17,19-heptaen-14-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 "14-methyl-7,8,13,13b-tetrahydroquinazolino[2,3-a]beta-carb
olin-5-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/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-1
3-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "TXDUTHBFYKGSAH-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 { 31, 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 "303.137162174"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H17N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "303.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3"
},
{
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 { 393, 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 "303.137162174"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}