PC-Compounds ::= {
{
id {
id cid 10314057
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
16,
17,
17,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
18,
24,
18,
6,
11,
13,
10,
16,
35,
6,
7,
10,
12,
8,
25,
11,
26,
27,
9,
28,
29,
14,
15,
30,
14,
31,
32,
16,
17,
15,
33,
34,
18,
19,
20,
21,
36,
23,
37,
22,
38,
22,
39,
40,
41,
42,
43,
44,
45,
46
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 10,
bottom 7,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 8,
bottom 5,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 15,
bottom 14,
below 30,
parity counterclockwise,
type tetrahedral
},
planar {
left 15,
ltop 9,
lbottom 13,
right 19,
rtop 23,
rbottom 37,
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 },
{ 68129, 10, -4 },
{ 33369, 10, -4 },
{ 49022, 10, -4 },
{ 4262, 10, -3 },
{ 4262, 10, -3 },
{ 33369, 10, -4 },
{ 51045, 10, -4 },
{ 59469, 10, -4 },
{ 51045, 10, -4 },
{ 27652, 10, -4 },
{ 35392, 10, -4 },
{ 41101, 10, -4 },
{ 59469, 10, -4 },
{ 53422, 10, -4 },
{ 39348, 10, -4 },
{ 25718, 10, -4 },
{ 68129, 10, -4 },
{ 58422, 10, -4 },
{ 3363, 10, -3 },
{ 2, 10, 0 },
{ 23956, 10, -4 },
{ 68422, 10, -4 },
{ 8545, 10, -3 },
{ 37928, 10, -4 },
{ 35891, 10, -4 },
{ 28, 10, -1 },
{ 47059, 10, -4 },
{ 5503, 10, -3 },
{ 6768, 10, -3 },
{ 23044, 10, -4 },
{ 23044, 10, -4 },
{ 35767, 10, -4 },
{ 42739, 10, -4 },
{ 52666, 10, -4 },
{ 23196, 10, -4 },
{ 55322, 10, -4 },
{ 36152, 10, -4 },
{ 13834, 10, -4 },
{ 20312, 10, -4 },
{ 68422, 10, -4 },
{ 74622, 10, -4 },
{ 68422, 10, -4 },
{ 8855, 10, -3 },
{ 90819, 10, -4 },
{ 8235, 10, -3 }
},
y {
{ 5488, 10, -4 },
{ 20488, 10, -4 },
{ -7245, 10, -4 },
{ 19866, 10, -4 },
{ 5488, 10, -4 },
{ -4239, 10, -4 },
{ 8494, 10, -4 },
{ -9103, 10, -4 },
{ -4239, 10, -4 },
{ 10352, 10, -4 },
{ 624, 10, -4 },
{ 11997, 10, -4 },
{ -14723, 10, -4 },
{ 5488, 10, -4 },
{ -14723, 10, -4 },
{ 20883, 10, -4 },
{ 1098, 10, -3 },
{ 10488, 10, -4 },
{ -23384, 10, -4 },
{ 28753, 10, -4 },
{ 1885, 10, -3 },
{ 27736, 10, -4 },
{ -23384, 10, -4 },
{ 10488, 10, -4 },
{ -11327, 10, -4 },
{ 14158, 10, -4 },
{ 11594, 10, -4 },
{ -13853, 10, -4 },
{ -13853, 10, -4 },
{ -6437, 10, -4 },
{ 4773, 10, -4 },
{ -3524, 10, -4 },
{ -17883, 10, -4 },
{ -20703, 10, -4 },
{ 24882, 10, -4 },
{ 5316, 10, -4 },
{ -28753, 10, -4 },
{ 34417, 10, -4 },
{ 18202, 10, -4 },
{ 32752, 10, -4 },
{ -29583, 10, -4 },
{ -23384, 10, -4 },
{ -17184, 10, -4 },
{ 5119, 10, -4 },
{ 13588, 10, -4 },
{ 15857, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
9,
12,
12,
16,
17,
20,
21
},
aid2 {
12,
25,
30,
16,
17,
20,
21,
22,
22
}
}
}
}
}
},
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 { 652, 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 4
},
{
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 '00000371E07B3000000000000000000000000000000162C000003C40
80000000000058010000001E00100000000F28C1980632C883C00400880224D248008200002102
000888010864C8082432C0F191843008649000C8E94798D9E39F80000000000200000000000000
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 "methyl
(1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]oc
tadeca-2,4,6,9-tetraene-10-carboxylate"
},
{
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 "(1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.
01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid methyl ester"
},
{
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 "methyl
(1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyc
lo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-te
traene-10-carboxylate"
},
{
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 "methyl
(1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]oc
tadeca-2,4,6,9-tetraene-10-carboxylate"
},
{
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 "methyl
(1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]oc
tadeca-2,4,6,9-tetraene-10-carboxylate"
},
{
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 "(1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.
01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)
21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t1
3-,16-,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AGZMFTKKLPHOMT-DUJTVWLASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 24, 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 "322.168127949"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H22N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "322.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC=C1CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O
)OC"
},
{
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 { 416, 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 "322.168127949"
}
},
count {
heavy-atom 24,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}