PC-Compounds ::= {
{
id {
id cid 5281345
},
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,
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,
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,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
12,
41,
15,
6,
10,
16,
14,
19,
40,
6,
7,
12,
25,
8,
26,
9,
11,
27,
13,
28,
29,
10,
18,
30,
31,
15,
32,
33,
34,
35,
14,
17,
15,
36,
37,
38,
19,
21,
20,
39,
22,
42,
43,
44,
23,
45,
24,
46,
24,
47,
48
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 12,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 5,
bottom 8,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
planar {
left 9,
ltop 7,
lbottom 10,
right 18,
rtop 20,
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,
47,
48
},
conformers {
{
x {
{ 64552, 10, -4 },
{ 2, 10, 0 },
{ 62862, 10, -4 },
{ 2739, 10, -3 },
{ 52304, 10, -4 },
{ 56131, 10, -4 },
{ 43066, 10, -4 },
{ 52304, 10, -4 },
{ 50483, 10, -4 },
{ 60114, 10, -4 },
{ 33827, 10, -4 },
{ 54893, 10, -4 },
{ 43066, 10, -4 },
{ 33827, 10, -4 },
{ 3, 10, 0 },
{ 726, 10, -2 },
{ 4226, 10, -3 },
{ 48208, 10, -4 },
{ 32592, 10, -4 },
{ 38637, 10, -4 },
{ 49496, 10, -4 },
{ 2949, 10, -3 },
{ 46623, 10, -4 },
{ 36553, 10, -4 },
{ 58491, 10, -4 },
{ 63311, 10, -4 },
{ 38516, 10, -4 },
{ 53114, 10, -4 },
{ 58451, 10, -4 },
{ 66288, 10, -4 },
{ 60688, 10, -4 },
{ 33018, 10, -4 },
{ 2768, 10, -3 },
{ 54352, 10, -4 },
{ 48716, 10, -4 },
{ 7119, 10, -3 },
{ 78638, 10, -4 },
{ 74011, 10, -4 },
{ 52731, 10, -4 },
{ 21209, 10, -4 },
{ 66156, 10, -4 },
{ 40434, 10, -4 },
{ 32703, 10, -4 },
{ 3684, 10, -3 },
{ 55509, 10, -4 },
{ 23444, 10, -4 },
{ 50904, 10, -4 },
{ 34764, 10, -4 }
},
y {
{ 25967, 10, -4 },
{ 4481, 10, -4 },
{ 11898, 10, -4 },
{ -12334, 10, -4 },
{ 1372, 10, -3 },
{ 4481, 10, -4 },
{ 17547, 10, -4 },
{ -4758, 10, -4 },
{ 24278, 10, -4 },
{ 2153, 10, -3 },
{ 1372, 10, -3 },
{ 23379, 10, -4 },
{ -8585, 10, -4 },
{ -4758, 10, -4 },
{ 4481, 10, -4 },
{ 9623, 10, -4 },
{ -18493, 10, -4 },
{ 34016, 10, -4 },
{ -20805, 10, -4 },
{ 36914, 10, -4 },
{ -25899, 10, -4 },
{ -30684, 10, -4 },
{ -35847, 10, -4 },
{ -38256, 10, -4 },
{ 14125, 10, -4 },
{ -69, 10, -4 },
{ 24726, 10, -4 },
{ -10905, 10, -4 },
{ -5567, 10, -4 },
{ 22103, 10, -4 },
{ 27703, 10, -4 },
{ 19867, 10, -4 },
{ 14529, 10, -4 },
{ 29556, 10, -4 },
{ 23919, 10, -4 },
{ 3586, 10, -4 },
{ 8213, 10, -4 },
{ 1566, 10, -3 },
{ 38256, 10, -4 },
{ -11858, 10, -4 },
{ 31956, 10, -4 },
{ 42848, 10, -4 },
{ 38712, 10, -4 },
{ 30981, 10, -4 },
{ -24387, 10, -4 },
{ -32056, 10, -4 },
{ -40332, 10, -4 },
{ -44192, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
7,
13,
13,
17,
17,
19,
21,
22,
23
},
aid2 {
14,
19,
12,
26,
27,
14,
17,
19,
21,
22,
23,
24,
24
}
}
}
}
}
},
charge 0,
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 { 532, 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 3
},
{
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 2
},
{
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 '00000371E07B30000000000000000000000000000001600000003C40
00000000180058B1F000001E00100800000D2CE19E0632C0F3C99200A803A47244008280202702
20089921B864D80830F2C095B1846108669000C8C90798DDF29E80000000000200000000000000
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,14S,15E)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10
,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-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 "(1R,14S,15E)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10
,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-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 "(1R,14S,15E)-15-ethylidene-18-(hydrox
ymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-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 "(1R,14S,15E)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10
,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-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 "(1R,14S,15E)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10
,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-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 "(1R,14S,15E)-15-ethylidene-17-methyl-18-methylol-10,17-dia
zatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-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/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(
13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/b12-3-
/t14-,16?,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PXFBZOLANLWPMH-SMLHJDAJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "324.183778013"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H24N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "324.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=C1CN(C2CC3=C(C(=O)CC1C2CO)NC4=CC=CC=C34)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/CN([C@@H]2CC3=C(C(=O)C[C@H]1C2CO)NC4=CC=CC=C34)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 { 563, 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 "324.183778013"
}
},
count {
heavy-atom 24,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}