PC-Compounds ::= {
{
id {
id cid 44592945
},
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,
49,
50
},
element {
o,
o,
o,
n,
n,
c,
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,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
17,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
25,
25,
25,
26,
26,
26
},
aid2 {
16,
23,
25,
24,
26,
6,
14,
19,
6,
16,
18,
7,
8,
10,
12,
15,
9,
11,
27,
13,
17,
28,
11,
29,
30,
31,
32,
16,
33,
34,
14,
35,
36,
37,
38,
20,
39,
18,
21,
22,
20,
40,
41,
42,
23,
43,
24,
44,
24,
45,
46,
47,
48,
49,
50
},
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,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 5,
bottom 7,
below 8,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 10,
bottom 12,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 9,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 13,
bottom 17,
below 28,
parity clockwise,
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,
43,
44,
45,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 40157, 10, -4 },
{ 33957, 10, -4 },
{ 26118, 10, -4 },
{ 75042, 10, -4 },
{ 56564, 10, -4 },
{ 65803, 10, -4 },
{ 64997, 10, -4 },
{ 62142, 10, -4 },
{ 65803, 10, -4 },
{ 71449, 10, -4 },
{ 7023, 10, -3 },
{ 55329, 10, -4 },
{ 75042, 10, -4 },
{ 78868, 10, -4 },
{ 72984, 10, -4 },
{ 50127, 10, -4 },
{ 56564, 10, -4 },
{ 52737, 10, -4 },
{ 83164, 10, -4 },
{ 82129, 10, -4 },
{ 50351, 10, -4 },
{ 42432, 10, -4 },
{ 40014, 10, -4 },
{ 36028, 10, -4 },
{ 37819, 10, -4 },
{ 2, 10, 0 },
{ 57394, 10, -4 },
{ 65803, 10, -4 },
{ 75022, 10, -4 },
{ 77232, 10, -4 },
{ 76384, 10, -4 },
{ 72454, 10, -4 },
{ 49734, 10, -4 },
{ 57397, 10, -4 },
{ 81188, 10, -4 },
{ 75851, 10, -4 },
{ 83787, 10, -4 },
{ 83787, 10, -4 },
{ 72269, 10, -4 },
{ 8913, 10, -3 },
{ 8585, 10, -3 },
{ 87133, 10, -4 },
{ 5279, 10, -3 },
{ 40126, 10, -4 },
{ 43538, 10, -4 },
{ 40214, 10, -4 },
{ 321, 10, -2 },
{ 24904, 10, -4 },
{ 16207, 10, -4 },
{ 15096, 10, -4 }
},
y {
{ -18319, 10, -4 },
{ 22005, 10, -4 },
{ 3081, 10, -4 },
{ -1151, 10, -3 },
{ -1151, 10, -3 },
{ -15337, 10, -4 },
{ -25245, 10, -4 },
{ -2271, 10, -4 },
{ 10794, 10, -4 },
{ -17759, 10, -4 },
{ -7951, 10, -4 },
{ -27557, 10, -4 },
{ 6967, 10, -4 },
{ -2271, 10, -4 },
{ -31229, 10, -4 },
{ -19086, 10, -4 },
{ 6967, 10, -4 },
{ -2271, 10, -4 },
{ -17308, 10, -4 },
{ -27233, 10, -4 },
{ 15328, 10, -4 },
{ -379, 10, -3 },
{ 14048, 10, -4 },
{ 4425, 10, -4 },
{ 31229, 10, -4 },
{ 10991, 10, -4 },
{ 1715, 10, -4 },
{ 19294, 10, -4 },
{ -22826, 10, -4 },
{ -15523, 10, -4 },
{ -8704, 10, -4 },
{ -2164, 10, -4 },
{ -30228, 10, -4 },
{ -33402, 10, -4 },
{ 7777, 10, -4 },
{ 13114, 10, -4 },
{ -6046, 10, -4 },
{ 1503, 10, -4 },
{ -37388, 10, -4 },
{ -18997, 10, -4 },
{ -11719, 10, -4 },
{ -30893, 10, -4 },
{ 21028, 10, -4 },
{ -9545, 10, -4 },
{ 28834, 10, -4 },
{ 36948, 10, -4 },
{ 33624, 10, -4 },
{ 14784, 10, -4 },
{ 15895, 10, -4 },
{ 7198, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
17,
17,
18,
21,
22,
23
},
aid2 {
8,
10,
28,
18,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 68, 10, 1 }
},
{
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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371E07B30000000000000000000000000000001E20000003C58
81000000162C58B10000001E00000000000F0CC1980633C6830004008802255250008208002122
000888010EEC888D2632C4B19B84302A6EC51BCAE827BCD8F38FA0400102000240004080020400
048001000001000000'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 "(1S,8R,17R)-11,12-dimethoxy-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 "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,8R,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,
16.05,16.08,17.09,14]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 "(1S,8R,17R)-11,12-dimethoxy-5,15-diaz
ahexacyclo[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 "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,8R,17R)-11,12-dimethoxy-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 "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,8R,17R)-11,12-dimethoxy-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 "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,8R,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,
16.05,16.08,17.09,14]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/C21H24N2O3/c1-25-17-10-14-13-5-9-22-8-3-6-20-7-4-
15(13)21(20,22)23(19(24)12-20)16(14)11-18(17)26-2/h3,6,10-11,13,15H,4-5,7-9,12
H2,1-2H3/t13-,15+,20-,21?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BOPPUHZKIKFBHH-BTMSGPRDSA-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 "352.17869263"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "352.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C2C(=C1)C3CCN4CC=CC56C4(C3CC5)N2C(=O)C6)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C2C(=C1)[C@@H]3CCN4CC=C[C@]56C4([C@@H]3CC5)N2C(=O
)C6)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 42, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "352.17869263"
}
},
count {
heavy-atom 26,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}