PC-Compounds ::= {
{
id {
id cid 71295838
},
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,
55,
56,
57,
58,
59
},
element {
o,
o,
o,
n,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
14,
16,
16,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28
},
aid2 {
13,
45,
15,
17,
7,
9,
14,
11,
12,
17,
15,
22,
44,
8,
11,
29,
10,
13,
30,
10,
12,
31,
15,
32,
33,
34,
16,
35,
36,
18,
37,
38,
20,
39,
19,
40,
41,
42,
20,
21,
43,
23,
24,
28,
46,
47,
25,
48,
49,
26,
50,
27,
51,
52,
27,
53,
54,
55,
56,
57,
58,
59
},
order {
single,
single,
double,
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 11,
bottom 8,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 10,
bottom 12,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 15,
bottom 9,
below 32,
parity counterclockwise,
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,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 33058, 10, -4 },
{ 44306, 10, -4 },
{ 96453, 10, -4 },
{ 63073, 10, -4 },
{ 78796, 10, -4 },
{ 29306, 10, -4 },
{ 55707, 10, -4 },
{ 41718, 10, -4 },
{ 58295, 10, -4 },
{ 44306, 10, -4 },
{ 7604, 10, -3 },
{ 70506, 10, -4 },
{ 33058, 10, -4 },
{ 68073, 10, -4 },
{ 39306, 10, -4 },
{ 71072, 10, -4 },
{ 88227, 10, -4 },
{ 63073, 10, -4 },
{ 89034, 10, -4 },
{ 80398, 10, -4 },
{ 98039, 10, -4 },
{ 24306, 10, -4 },
{ 106308, 10, -4 },
{ 98775, 10, -4 },
{ 115312, 10, -4 },
{ 10778, 10, -3 },
{ 116048, 10, -4 },
{ 14306, 10, -4 },
{ 53507, 10, -4 },
{ 36799, 10, -4 },
{ 60495, 10, -4 },
{ 48291, 10, -4 },
{ 7609, 10, -3 },
{ 82183, 10, -4 },
{ 30937, 10, -4 },
{ 26952, 10, -4 },
{ 72823, 10, -4 },
{ 72823, 10, -4 },
{ 65892, 10, -4 },
{ 57704, 10, -4 },
{ 59973, 10, -4 },
{ 68443, 10, -4 },
{ 80807, 10, -4 },
{ 26206, 10, -4 },
{ 27688, 10, -4 },
{ 30132, 10, -4 },
{ 23229, 10, -4 },
{ 101983, 10, -4 },
{ 109932, 10, -4 },
{ 93648, 10, -4 },
{ 116998, 10, -4 },
{ 121481, 10, -4 },
{ 112104, 10, -4 },
{ 104155, 10, -4 },
{ 122058, 10, -4 },
{ 118592, 10, -4 },
{ 14306, 10, -4 },
{ 8106, 10, -4 },
{ 14306, 10, -4 }
},
y {
{ 19439, 10, -4 },
{ -22541, 10, -4 },
{ -1931, 10, -4 },
{ 19353, 10, -4 },
{ -3197, 10, -4 },
{ -1388, 10, -3 },
{ 9527, 10, -4 },
{ 4439, 10, -4 },
{ -132, 10, -4 },
{ -522, 10, -3 },
{ 6416, 10, -4 },
{ -8789, 10, -4 },
{ 9439, 10, -4 },
{ 28014, 10, -4 },
{ -1388, 10, -3 },
{ -1919, 10, -3 },
{ -7618, 10, -4 },
{ 36674, 10, -4 },
{ -18003, 10, -4 },
{ -23828, 10, -4 },
{ -22352, 10, -4 },
{ -22541, 10, -4 },
{ -16728, 10, -4 },
{ -32325, 10, -4 },
{ -21077, 10, -4 },
{ -36674, 10, -4 },
{ -3105, 10, -3 },
{ -22541, 10, -4 },
{ 17738, 10, -4 },
{ 665, 10, -4 },
{ -8342, 10, -4 },
{ -997, 10, -3 },
{ 12616, 10, -4 },
{ 7254, 10, -4 },
{ 3613, 10, -4 },
{ 10516, 10, -4 },
{ 31999, 10, -4 },
{ 24028, 10, -4 },
{ -22597, 10, -4 },
{ 33574, 10, -4 },
{ 42043, 10, -4 },
{ 39774, 10, -4 },
{ -30014, 10, -4 },
{ -8511, 10, -4 },
{ 22539, 10, -4 },
{ -24661, 10, -4 },
{ -28646, 10, -4 },
{ -12285, 10, -4 },
{ -11698, 10, -4 },
{ -35812, 10, -4 },
{ -15111, 10, -4 },
{ -21702, 10, -4 },
{ -41117, 10, -4 },
{ -41704, 10, -4 },
{ -29527, 10, -4 },
{ -36704, 10, -4 },
{ -28741, 10, -4 },
{ -22541, 10, -4 },
{ -16341, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
8,
9,
10,
12,
16,
17,
19
},
aid2 {
12,
17,
29,
13,
31,
15,
16,
20,
19,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 754, 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 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 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 5
},
{
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 '00000371E07B30000000000000000000000000000001600000002C40
80000580000000800000001E00100800000D28E18006020003C002008802255250008000002002
0000088108004808501A00C100144000069600888183BE99828E80000000000000000000000000
000000000000000000'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,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydro
xymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide"
},
{
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,9R,10R,11R)-5-(1-cyclohexenyl)-N,12-diethyl-10-(hydrox
ymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide"
},
{
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,9R,10R,11R)-5-(cyclohexen-
1-yl)-N,12-diethyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.0<
SUP>2,7]dodeca-2,4-diene-11-carboxamide"
},
{
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,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydro
xymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide"
},
{
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,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-10-(hydro
xymethyl)-6-oxidanylidene-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-ca
rboxamide"
},
{
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,9R,10R,11R)-5-(cyclohexen-1-yl)-N,12-diethyl-6-keto-10
-methylol-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H31N3O3/c1-3-23-21(27)19-16(13-26)18-12-25-17(
20(19)24(18)4-2)11-10-15(22(25)28)14-8-6-5-7-9-14/h8,10-11,16,18-20,26H,3-7,9,
12-13H2,1-2H3,(H,23,27)/t16-,18-,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 "YHJLTUAYXIDZER-IJXRJRJASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "385.23654186"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H31N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CCCCC4)C1N2CC)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@H
]1N2CC)CO"
},
{
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 { 729, 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 "385.23654186"
}
},
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
}
}
}