PC-Compounds ::= {
{
id {
id cid 60189554
},
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
},
element {
o,
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,
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,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
16,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
15,
50,
17,
22,
23,
21,
8,
9,
14,
12,
13,
21,
17,
26,
44,
10,
12,
28,
11,
13,
29,
11,
15,
30,
17,
31,
32,
33,
18,
16,
34,
35,
36,
37,
19,
20,
38,
24,
39,
22,
40,
41,
23,
42,
43,
25,
45,
46,
47,
48,
25,
49,
51,
27,
52,
53,
54,
55,
56
},
order {
single,
single,
double,
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,
double,
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
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 10,
bottom 12,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 13,
bottom 11,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 15,
bottom 11,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 17,
bottom 10,
below 31,
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
},
conformers {
{
x {
{ 92055, 10, -4 },
{ 72147, 10, -4 },
{ 63379, 10, -4 },
{ 2, 10, 0 },
{ 53379, 10, -4 },
{ 37657, 10, -4 },
{ 87147, 10, -4 },
{ 60745, 10, -4 },
{ 58157, 10, -4 },
{ 74735, 10, -4 },
{ 72147, 10, -4 },
{ 40413, 10, -4 },
{ 45947, 10, -4 },
{ 48379, 10, -4 },
{ 83395, 10, -4 },
{ 53379, 10, -4 },
{ 77147, 10, -4 },
{ 45381, 10, -4 },
{ 48379, 10, -4 },
{ 63379, 10, -4 },
{ 28225, 10, -4 },
{ 53379, 10, -4 },
{ 68379, 10, -4 },
{ 36054, 10, -4 },
{ 27418, 10, -4 },
{ 92147, 10, -4 },
{ 102147, 10, -4 },
{ 62945, 10, -4 },
{ 55957, 10, -4 },
{ 79654, 10, -4 },
{ 68162, 10, -4 },
{ 40362, 10, -4 },
{ 3427, 10, -3 },
{ 4363, 10, -3 },
{ 4363, 10, -3 },
{ 8738, 10, -3 },
{ 7941, 10, -3 },
{ 56479, 10, -4 },
{ 5056, 10, -3 },
{ 4363, 10, -3 },
{ 4363, 10, -3 },
{ 62303, 10, -4 },
{ 69205, 10, -4 },
{ 90247, 10, -4 },
{ 54456, 10, -4 },
{ 47553, 10, -4 },
{ 73129, 10, -4 },
{ 73129, 10, -4 },
{ 35645, 10, -4 },
{ 97425, 10, -4 },
{ 21836, 10, -4 },
{ 8632, 10, -3 },
{ 93223, 10, -4 },
{ 102147, 10, -4 },
{ 108347, 10, -4 },
{ 102147, 10, -4 }
},
y {
{ -10644, 10, -4 },
{ -37624, 10, -4 },
{ 38911, 10, -4 },
{ -17014, 10, -4 },
{ 427, 10, -3 },
{ -1828, 10, -3 },
{ -28964, 10, -4 },
{ -5556, 10, -4 },
{ -15215, 10, -4 },
{ -10644, 10, -4 },
{ -20304, 10, -4 },
{ -8667, 10, -4 },
{ -23872, 10, -4 },
{ 1293, 10, -3 },
{ -5644, 10, -4 },
{ 21591, 10, -4 },
{ -28964, 10, -4 },
{ -34273, 10, -4 },
{ 30251, 10, -4 },
{ 21591, 10, -4 },
{ -22701, 10, -4 },
{ 38911, 10, -4 },
{ 30251, 10, -4 },
{ -38911, 10, -4 },
{ -33086, 10, -4 },
{ -37624, 10, -4 },
{ -37624, 10, -4 },
{ 2654, 10, -4 },
{ -23426, 10, -4 },
{ -14419, 10, -4 },
{ -25053, 10, -4 },
{ -2468, 10, -4 },
{ -783, 10, -3 },
{ 16916, 10, -4 },
{ 8945, 10, -4 },
{ -895, 10, -4 },
{ -895, 10, -4 },
{ 16221, 10, -4 },
{ -3768, 10, -3 },
{ 34236, 10, -4 },
{ 26266, 10, -4 },
{ 15485, 10, -4 },
{ 1947, 10, -3 },
{ -23594, 10, -4 },
{ 45017, 10, -4 },
{ 41032, 10, -4 },
{ 26266, 10, -4 },
{ 34236, 10, -4 },
{ -45098, 10, -4 },
{ -7544, 10, -4 },
{ -35783, 10, -4 },
{ -39745, 10, -4 },
{ -4373, 10, -3 },
{ -43824, 10, -4 },
{ -37624, 10, -4 },
{ -31424, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
10,
11,
13,
18,
21,
24
},
aid2 {
13,
21,
28,
29,
15,
17,
18,
24,
25,
25
}
}
}
}
}
},
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 { 656, 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 5
},
{
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 '00000371E07B38000000000000000000000000000001600000002C48
80000580000000800000001E00100800000D28E18006020003C006008800255250008000002002
0008088108004808501A00C100164000069600888183BE11020E80000000000000000000000000
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 "(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-6-oxo-12-(tetra
hydropyran-4-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carbo
xamide"
},
{
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,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-12-(4-oxanylmet
hyl)-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 "(1R,9S,10S,11S)-N-ethyl
-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-6-oxo-7,12-diazatricyclo[7.2.1.0
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 "(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-12-(oxan-4-ylme
thyl)-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 "(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-12-(oxan-4-ylme
thyl)-6-oxidanylidene-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carbox
amide"
},
{
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,9S,10S,11S)-N-ethyl-6-keto-10-methylol-12-(tetrahydrop
yran-4-ylmethyl)-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/C20H29N3O4/c1-2-21-20(26)18-14(12-24)16-11-22-15(
4-3-5-17(22)25)19(18)23(16)10-13-6-8-27-9-7-13/h3-5,13-14,16,18-19,24H,2,6-12H
2,1H3,(H,21,26)/t14-,16-,18+,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CQVFIOCASYVALI-JZGRTCEGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -3, 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 "375.21580641"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H29N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "375.5"
},
{
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(=O)C=CC=C3C1N2CC4CCOCC4)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(=O)C=CC=C3[C@@H]1N2CC4CCOC
C4)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 { 821, 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 "375.21580641"
}
},
count {
heavy-atom 27,
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
}
}
}