PC-Compounds ::= {
{
id {
id cid 636755
},
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,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
23,
24,
24,
24
},
aid2 {
15,
22,
24,
5,
13,
18,
5,
15,
17,
6,
7,
9,
11,
14,
8,
10,
25,
12,
16,
26,
10,
27,
28,
29,
30,
15,
31,
32,
13,
33,
34,
35,
36,
19,
37,
17,
20,
21,
19,
38,
39,
40,
23,
41,
22,
42,
23,
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,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 4,
bottom 6,
below 7,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 9,
bottom 11,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 8,
bottom 10,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 12,
bottom 16,
below 26,
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
},
conformers {
{
x {
{ 76016, 10, -4 },
{ 90054, 10, -4 },
{ 41131, 10, -4 },
{ 59609, 10, -4 },
{ 5037, 10, -3 },
{ 51176, 10, -4 },
{ 5403, 10, -3 },
{ 5037, 10, -3 },
{ 44724, 10, -4 },
{ 45943, 10, -4 },
{ 60844, 10, -4 },
{ 41131, 10, -4 },
{ 37304, 10, -4 },
{ 43189, 10, -4 },
{ 66045, 10, -4 },
{ 59609, 10, -4 },
{ 63436, 10, -4 },
{ 33008, 10, -4 },
{ 34044, 10, -4 },
{ 65822, 10, -4 },
{ 73741, 10, -4 },
{ 80145, 10, -4 },
{ 76159, 10, -4 },
{ 96173, 10, -4 },
{ 60541, 10, -4 },
{ 5037, 10, -3 },
{ 41151, 10, -4 },
{ 38941, 10, -4 },
{ 39788, 10, -4 },
{ 43718, 10, -4 },
{ 66439, 10, -4 },
{ 58776, 10, -4 },
{ 34984, 10, -4 },
{ 40322, 10, -4 },
{ 32386, 10, -4 },
{ 32386, 10, -4 },
{ 43904, 10, -4 },
{ 27043, 10, -4 },
{ 30323, 10, -4 },
{ 2904, 10, -3 },
{ 63383, 10, -4 },
{ 76047, 10, -4 },
{ 79914, 10, -4 },
{ 91268, 10, -4 },
{ 99966, 10, -4 },
{ 101077, 10, -4 }
},
y {
{ -11201, 10, -4 },
{ 10198, 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 },
{ 11542, 10, -4 },
{ 21165, 10, -4 },
{ 18108, 10, -4 },
{ 10311, 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 },
{ 21902, 10, -4 },
{ 23013, 10, -4 },
{ 14315, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
16,
16,
17,
20,
21,
22
},
aid2 {
3,
9,
25,
26,
17,
20,
21,
23,
22,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 633, 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 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 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 '00000371E07B30000000000000000000000000000001E20000003C58
81000000162C58B10000001E00000000000F0CC1980633C6830004008802255250008208002122
000888010E6C888C2632C4B19B8430286EC51BC8E8279CD8F38FA0000002000200004000000400
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 "(1S,8R,16S,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,1
6.05,16.08,17.09,14]henicosa-2,9(14),10,12-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,16S,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,1
6.05,16.08,17.09,14]heneicosa-2,9(14),10,12-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,16S,17R)-12-methoxy-5,1
5-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9(14),10,12-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,16S,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,1
6.05,16.08,17.09,14]henicosa-2,9(14),10,12-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,16S,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,1
6.05,16.08,17.09,14]henicosa-2,9(14),10,12-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,16S,17R)-12-methoxy-5,15-diazahexacyclo[13.4.2.01,1
6.05,16.08,17.09,14]heneicosa-2,9(14),10,12-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/C20H22N2O2/c1-24-13-3-4-15-14-6-10-21-9-2-7-19-8-
5-16(14)20(19,21)22(17(15)11-13)18(23)12-19/h2-4,7,11,14,16H,5-6,8-10,12H2,1H3
/t14-,16+,19-,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GHZIYRPRBMQWSP-ZXUOCUECSA-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 "322.168127949"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H22N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC2=C(C=C1)C3CCN4CC=CC56C4(C3CC5)N2C(=O)C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC2=C(C=C1)[C@@H]3CCN4CC=C[C@]56[C@]4([C@@H]3CC5)N2C(
=O)C6"
},
{
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 { 328, 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 "322.168127949"
}
},
count {
heavy-atom 24,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}