PC-Compounds ::= {
{
id {
id cid 50897242
},
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
},
element {
o,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
14,
4,
12,
17,
4,
14,
16,
5,
6,
8,
10,
13,
7,
9,
23,
11,
15,
24,
9,
25,
26,
27,
28,
14,
29,
30,
12,
31,
32,
33,
34,
18,
35,
16,
19,
20,
18,
36,
37,
38,
21,
39,
22,
40,
22,
41,
42
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 2,
top 3,
bottom 5,
below 6,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 8,
bottom 10,
below 13,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 7,
bottom 9,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 15,
bottom 11,
below 24,
parity counterclockwise,
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,
41,
42
},
conformers {
{
x {
{ 2413, 10, -3 },
{ 59014, 10, -4 },
{ 40536, 10, -4 },
{ 49775, 10, -4 },
{ 4897, 10, -3 },
{ 46115, 10, -4 },
{ 49775, 10, -4 },
{ 55421, 10, -4 },
{ 54202, 10, -4 },
{ 39301, 10, -4 },
{ 59014, 10, -4 },
{ 62841, 10, -4 },
{ 56956, 10, -4 },
{ 341, 10, -2 },
{ 40536, 10, -4 },
{ 3671, 10, -3 },
{ 67137, 10, -4 },
{ 66101, 10, -4 },
{ 34324, 10, -4 },
{ 26405, 10, -4 },
{ 23986, 10, -4 },
{ 2, 10, 0 },
{ 41366, 10, -4 },
{ 49775, 10, -4 },
{ 58994, 10, -4 },
{ 61204, 10, -4 },
{ 60357, 10, -4 },
{ 56427, 10, -4 },
{ 33706, 10, -4 },
{ 41369, 10, -4 },
{ 65161, 10, -4 },
{ 59823, 10, -4 },
{ 6776, 10, -3 },
{ 6776, 10, -3 },
{ 56242, 10, -4 },
{ 73102, 10, -4 },
{ 69822, 10, -4 },
{ 71106, 10, -4 },
{ 36762, 10, -4 },
{ 24098, 10, -4 },
{ 20231, 10, -4 },
{ 13856, 10, -4 }
},
y {
{ -11201, 10, -4 },
{ -4393, 10, -4 },
{ -4393, 10, -4 },
{ -822, 10, -3 },
{ -18128, 10, -4 },
{ 4846, 10, -4 },
{ 17912, 10, -4 },
{ -10641, 10, -4 },
{ -834, 10, -4 },
{ -2044, 10, -3 },
{ 14085, 10, -4 },
{ 4846, 10, -4 },
{ -24112, 10, -4 },
{ -11969, 10, -4 },
{ 14085, 10, -4 },
{ 4846, 10, -4 },
{ -1019, 10, -3 },
{ -20116, 10, -4 },
{ 22445, 10, -4 },
{ 3327, 10, -4 },
{ 21165, 10, -4 },
{ 11542, 10, -4 },
{ 8832, 10, -4 },
{ 26412, 10, -4 },
{ -15708, 10, -4 },
{ -8406, 10, -4 },
{ -1587, 10, -4 },
{ 4953, 10, -4 },
{ -23111, 10, -4 },
{ -26285, 10, -4 },
{ 14894, 10, -4 },
{ 20232, 10, -4 },
{ 1072, 10, -4 },
{ 862, 10, -3 },
{ -3027, 10, -3 },
{ -1188, 10, -3 },
{ -4602, 10, -4 },
{ -23776, 10, -4 },
{ 28146, 10, -4 },
{ -2428, 10, -4 },
{ 26099, 10, -4 },
{ 10709, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
7,
15,
15,
16,
19,
20,
21
},
aid2 {
6,
8,
24,
16,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 586, 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 0
},
{
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 '00000371E07B20000000000000000000000000000001E20000003C58
81000000162C58B10000001E00000000000F08C1980431C0830000008802255250008200002102
00088801086488882032C09191842008688502C8C8271C88C08F80000000000200000000000000
040001000001000000'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 "(8S,17R)-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,1
4]henicosa-2,9,11,13-tetraen-21-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 "(8S,17R)-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,1
4]heneicosa-2,9,11,13-tetraen-21-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 "(8S,17R)-5,15-diazahexacyclo[13.4.2.01,
16.05,16.08,17.09,14]henicosa-2,9,11,13
-tetraen-21-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 "(8S,17R)-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,1
4]henicosa-2,9,11,13-tetraen-21-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 "(8S,17R)-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,1
4]henicosa-2,9,11,13-tetraen-21-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 "(8S,17R)-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,1
4]heneicosa-2,9,11,13-tetraen-21-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/C19H20N2O/c22-17-12-18-8-3-10-20-11-7-13-14-4-1-2
-5-16(14)21(17)19(18,20)15(13)6-9-18/h1-5,8,13,15H,6-7,9-12H2/t13-,15-,18?,19?
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QIGPQWKGPHTVIF-PONQUPCTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "292.157563266"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H20N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "292.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC23CC(=O)N4C25C1C(CCN5CC=C3)C6=CC=CC=C64"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC23CC(=O)N4C25[C@H]1[C@H](CCN5CC=C3)C6=CC=CC=C64"
},
{
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 { 236, 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 "292.157563266"
}
},
count {
heavy-atom 22,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}