PC-Compounds ::= {
{
id {
id cid 11783895
},
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,
51,
52,
53,
54
},
element {
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
22,
22,
23,
23,
23,
24,
25,
25,
27,
27,
27,
28,
28,
28
},
aid2 {
7,
21,
21,
24,
27,
26,
28,
7,
12,
16,
10,
20,
23,
8,
9,
10,
11,
14,
13,
15,
17,
19,
29,
12,
30,
31,
32,
33,
18,
34,
35,
20,
22,
21,
36,
37,
18,
38,
39,
19,
40,
41,
42,
43,
24,
25,
44,
45,
46,
47,
26,
26,
48,
49,
50,
51,
52,
53,
54
},
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 5,
below 9,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 10,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 13,
bottom 15,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 8,
bottom 19,
below 29,
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,
51,
52,
53,
54
},
conformers {
{
x {
{ 78361, 10, -4 },
{ 98162, 10, -4 },
{ 41137, 10, -4 },
{ 26656, 10, -4 },
{ 75341, 10, -4 },
{ 62102, 10, -4 },
{ 77433, 10, -4 },
{ 68772, 10, -4 },
{ 86093, 10, -4 },
{ 68772, 10, -4 },
{ 61402, 10, -4 },
{ 65453, 10, -4 },
{ 9378, 10, -3 },
{ 59054, 10, -4 },
{ 98575, 10, -4 },
{ 83592, 10, -4 },
{ 86093, 10, -4 },
{ 92563, 10, -4 },
{ 77433, 10, -4 },
{ 55524, 10, -4 },
{ 93162, 10, -4 },
{ 51504, 10, -4 },
{ 62084, 10, -4 },
{ 44199, 10, -4 },
{ 40125, 10, -4 },
{ 36447, 10, -4 },
{ 31362, 10, -4 },
{ 2, 10, 0 },
{ 70091, 10, -4 },
{ 57748, 10, -4 },
{ 56037, 10, -4 },
{ 59557, 10, -4 },
{ 66741, 10, -4 },
{ 99686, 10, -4 },
{ 9672, 10, -3 },
{ 10418, 10, -3 },
{ 101622, 10, -4 },
{ 79285, 10, -4 },
{ 87182, 10, -4 },
{ 91462, 10, -4 },
{ 94079, 10, -4 },
{ 98751, 10, -4 },
{ 77433, 10, -4 },
{ 53539, 10, -4 },
{ 68284, 10, -4 },
{ 62074, 10, -4 },
{ 55884, 10, -4 },
{ 36034, 10, -4 },
{ 32669, 10, -4 },
{ 25301, 10, -4 },
{ 30054, 10, -4 },
{ 15373, 10, -4 },
{ 15873, 10, -4 },
{ 24627, 10, -4 }
},
y {
{ -18182, 10, -4 },
{ -29138, 10, -4 },
{ 26425, 10, -4 },
{ 10314, 10, -4 },
{ -12951, 10, -4 },
{ 19138, 10, -4 },
{ -3233, 10, -4 },
{ 1767, 10, -4 },
{ 1767, 10, -4 },
{ 11767, 10, -4 },
{ -4904, 10, -4 },
{ -13981, 10, -4 },
{ -4441, 10, -4 },
{ 3859, 10, -4 },
{ -6511, 10, -4 },
{ -18386, 10, -4 },
{ 11767, 10, -4 },
{ -14246, 10, -4 },
{ 16767, 10, -4 },
{ 14417, 10, -4 },
{ -20477, 10, -4 },
{ -4941, 10, -4 },
{ 29138, 10, -4 },
{ 16905, 10, -4 },
{ -2715, 10, -4 },
{ 8281, 10, -4 },
{ 28533, 10, -4 },
{ 2851, 10, -4 },
{ 20164, 10, -4 },
{ 105, 10, -4 },
{ -8011, 10, -4 },
{ -15899, 10, -4 },
{ -20046, 10, -4 },
{ -6325, 10, -4 },
{ 1018, 10, -4 },
{ -9162, 10, -4 },
{ -1112, 10, -4 },
{ -22847, 10, -4 },
{ -2344, 10, -3 },
{ 14867, 10, -4 },
{ -20257, 10, -4 },
{ -13863, 10, -4 },
{ 22967, 10, -4 },
{ -10798, 10, -4 },
{ 29148, 10, -4 },
{ 35338, 10, -4 },
{ 29127, 10, -4 },
{ -7374, 10, -4 },
{ 34594, 10, -4 },
{ 2984, 10, -3 },
{ 22472, 10, -4 },
{ 6978, 10, -4 },
{ -1776, 10, -4 },
{ -1276, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
14,
14,
20,
22,
24,
25
},
aid2 {
1,
11,
13,
29,
20,
22,
24,
25,
26,
26
}
}
}
}
}
},
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 { 742, 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 6
},
{
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 '00000371E07B3800000000000000000000000000000162C480003C40
80000000000058810000001E00000000000E2CC1980632CE83000400880224D248008208002120
000888010FCC880F2632C4F19B8F302A66C019DAE807BEF8FF8FA0000102000250004000020400
04A000000000000000'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,4R,12R,16S)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahe
xacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6(11),7,9-tetraen-18-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,4R,12R,16S)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahe
xacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6(11),7,9-tetraen-18-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,4R,12R,16S)-7,8-dimethoxy-
5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.0
6,11.012,16]docosa-2,6(11),7,9-tetraen-18-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,4R,12R,16S)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahe
xacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6(11),7,9-tetraen-18-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,4R,12R,16S)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahe
xacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6(11),7,9-tetraen-18-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,4R,12R,16S)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahe
xacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6(11),7,9-tetraen-18-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/C22H26N2O4/c1-23-16-7-9-20-8-4-11-24-12-10-21(16,
22(20,24)28-17(25)13-20)14-5-6-15(26-2)19(27-3)18(14)23/h5-7,9,16H,4,8,10-13H2
,1-3H3/t16-,20-,21-,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QESOHAISGSLAAJ-DHWLSRIRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "382.18925731"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H26N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2C=CC34CCCN5C3(C2(CC5)C6=C1C(=C(C=C6)OC)OC)OC(=O)C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1[C@@H]2C=C[C@@]34CCCN5[C@]3([C@]2(CC5)C6=C1C(=C(C=C6)OC
)OC)OC(=O)C4"
},
{
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 { 512, 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 "382.18925731"
}
},
count {
heavy-atom 28,
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
}
}
}