PC-Compounds ::= {
{
id {
id cid 16760016
},
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
},
element {
o,
n,
n,
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
},
charge {
{
aid 2,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
23
},
aid2 {
19,
4,
7,
10,
15,
11,
16,
37,
5,
8,
24,
6,
11,
12,
7,
25,
26,
27,
28,
9,
29,
30,
13,
14,
31,
13,
32,
33,
14,
16,
17,
18,
19,
34,
35,
36,
20,
21,
38,
23,
39,
40,
22,
41,
22,
42,
43,
44,
45,
46
},
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,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 4,
top 10,
bottom 7,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 2,
top 5,
bottom 8,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 11,
bottom 6,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 13,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
planar {
left 13,
ltop 9,
lbottom 10,
right 18,
rtop 23,
rbottom 39,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 76789, 10, -4 },
{ 33369, 10, -4 },
{ 49022, 10, -4 },
{ 4262, 10, -3 },
{ 4262, 10, -3 },
{ 33369, 10, -4 },
{ 27652, 10, -4 },
{ 51045, 10, -4 },
{ 59469, 10, -4 },
{ 41101, 10, -4 },
{ 51045, 10, -4 },
{ 35392, 10, -4 },
{ 53422, 10, -4 },
{ 59469, 10, -4 },
{ 2582, 10, -3 },
{ 39348, 10, -4 },
{ 25718, 10, -4 },
{ 58422, 10, -4 },
{ 68129, 10, -4 },
{ 3363, 10, -3 },
{ 2, 10, 0 },
{ 23956, 10, -4 },
{ 68422, 10, -4 },
{ 37928, 10, -4 },
{ 35891, 10, -4 },
{ 28, 10, -1 },
{ 23044, 10, -4 },
{ 23044, 10, -4 },
{ 47059, 10, -4 },
{ 5503, 10, -3 },
{ 6768, 10, -3 },
{ 35767, 10, -4 },
{ 42739, 10, -4 },
{ 21754, 10, -4 },
{ 21139, 10, -4 },
{ 29886, 10, -4 },
{ 52666, 10, -4 },
{ 23196, 10, -4 },
{ 55322, 10, -4 },
{ 68129, 10, -4 },
{ 36152, 10, -4 },
{ 13834, 10, -4 },
{ 20312, 10, -4 },
{ 68422, 10, -4 },
{ 74622, 10, -4 },
{ 68422, 10, -4 }
},
y {
{ 5488, 10, -4 },
{ -7245, 10, -4 },
{ 19866, 10, -4 },
{ -4239, 10, -4 },
{ 5488, 10, -4 },
{ 8494, 10, -4 },
{ 624, 10, -4 },
{ -9103, 10, -4 },
{ -4239, 10, -4 },
{ -14723, 10, -4 },
{ 10352, 10, -4 },
{ 11997, 10, -4 },
{ -14723, 10, -4 },
{ 5488, 10, -4 },
{ -13803, 10, -4 },
{ 20883, 10, -4 },
{ 1098, 10, -3 },
{ -23384, 10, -4 },
{ 10488, 10, -4 },
{ 28753, 10, -4 },
{ 1885, 10, -3 },
{ 27736, 10, -4 },
{ -23384, 10, -4 },
{ -11327, 10, -4 },
{ 14158, 10, -4 },
{ 11594, 10, -4 },
{ 4773, 10, -4 },
{ -3524, 10, -4 },
{ -13853, 10, -4 },
{ -13853, 10, -4 },
{ -6437, 10, -4 },
{ -17883, 10, -4 },
{ -20703, 10, -4 },
{ -9122, 10, -4 },
{ -17869, 10, -4 },
{ -18484, 10, -4 },
{ 24882, 10, -4 },
{ 5316, 10, -4 },
{ -28753, 10, -4 },
{ 16688, 10, -4 },
{ 34417, 10, -4 },
{ 18202, 10, -4 },
{ 32752, 10, -4 },
{ -29583, 10, -4 },
{ -23384, 10, -4 },
{ -17184, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
4,
5,
9,
12,
12,
16,
17,
20,
21
},
aid2 {
15,
24,
12,
31,
16,
17,
20,
21,
22,
22
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 636, 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 1
},
{
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 '00000371E07B2000000000000000000000000000000162C000003C40
80000000000058010000001E00100000000F28E1980632C083C0000088022C52C0008200002102
000888010864C8082032C0D191842008609000C8C9471889C09F80000000000200000000000000
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 "(1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azon
iapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde"
},
{
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 "(1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azon
iapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxaldehyde"
},
{
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 "(1R,11S,12E,14R,17R)-12
-ethylidene-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,
7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde"
},
{
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 "(1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azon
iapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde"
},
{
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 "(1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azon
iapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde"
},
{
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 "(1R,11S,12E,14R,17R)-12-ethylidene-14-methyl-8-aza-14-azon
iapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16
)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3-/t1
4-,18+,20+,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZEMNDQUOMWGCAZ-GHWIUQFXSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "307.181038361"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H23N2O+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "307.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=C1C[N+]2(CCC34C2CC1C(=C3NC5=CC=CC=C45)C=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C\1/C[N@+]2(CC[C@@]34[C@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)
C=O)C"
},
{
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 { 291, 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 "307.181038361"
}
},
count {
heavy-atom 23,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}