PC-Compounds ::= {
{
id {
id cid 54663350
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
18,
18,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
15,
39,
16,
17,
19,
9,
11,
17,
13,
14,
19,
16,
22,
37,
17,
23,
40,
10,
13,
28,
12,
15,
29,
12,
14,
30,
16,
31,
32,
33,
18,
34,
35,
20,
36,
21,
21,
38,
41,
24,
42,
43,
25,
44,
45,
26,
46,
47,
27,
48,
49,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
double,
double,
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,
double,
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
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 13,
bottom 10,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 12,
bottom 15,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 12,
bottom 14,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 16,
bottom 11,
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
},
conformers {
{
x {
{ 26749, 10, -4 },
{ 46658, 10, -4 },
{ 80425, 10, -4 },
{ 98805, 10, -4 },
{ 65425, 10, -4 },
{ 81148, 10, -4 },
{ 31658, 10, -4 },
{ 65425, 10, -4 },
{ 58059, 10, -4 },
{ 4407, 10, -3 },
{ 60648, 10, -4 },
{ 46658, 10, -4 },
{ 78392, 10, -4 },
{ 72858, 10, -4 },
{ 3541, 10, -3 },
{ 41658, 10, -4 },
{ 70425, 10, -4 },
{ 73424, 10, -4 },
{ 9058, 10, -3 },
{ 82751, 10, -4 },
{ 91386, 10, -4 },
{ 26658, 10, -4 },
{ 70425, 10, -4 },
{ 16658, 10, -4 },
{ 65425, 10, -4 },
{ 11658, 10, -4 },
{ 70425, 10, -4 },
{ 55859, 10, -4 },
{ 39151, 10, -4 },
{ 62847, 10, -4 },
{ 50643, 10, -4 },
{ 78442, 10, -4 },
{ 84535, 10, -4 },
{ 31424, 10, -4 },
{ 39395, 10, -4 },
{ 68244, 10, -4 },
{ 28558, 10, -4 },
{ 83159, 10, -4 },
{ 2138, 10, -3 },
{ 59225, 10, -4 },
{ 96969, 10, -4 },
{ 32484, 10, -4 },
{ 25582, 10, -4 },
{ 75175, 10, -4 },
{ 75175, 10, -4 },
{ 10832, 10, -4 },
{ 17735, 10, -4 },
{ 60676, 10, -4 },
{ 60676, 10, -4 },
{ 17027, 10, -4 },
{ 8558, 10, -4 },
{ 6289, 10, -4 },
{ 65056, 10, -4 },
{ 73525, 10, -4 },
{ 75795, 10, -4 }
},
y {
{ -11288, 10, -4 },
{ -38268, 10, -4 },
{ 12287, 10, -4 },
{ -17658, 10, -4 },
{ 3627, 10, -4 },
{ -18924, 10, -4 },
{ -29607, 10, -4 },
{ 20947, 10, -4 },
{ -62, 10, -2 },
{ -11288, 10, -4 },
{ -15859, 10, -4 },
{ -20947, 10, -4 },
{ -9311, 10, -4 },
{ -24516, 10, -4 },
{ -6288, 10, -4 },
{ -29607, 10, -4 },
{ 12287, 10, -4 },
{ -34916, 10, -4 },
{ -23345, 10, -4 },
{ -39555, 10, -4 },
{ -3373, 10, -3 },
{ -38268, 10, -4 },
{ 29607, 10, -4 },
{ -38268, 10, -4 },
{ 38268, 10, -4 },
{ -46928, 10, -4 },
{ 46928, 10, -4 },
{ 2011, 10, -4 },
{ -15062, 10, -4 },
{ -24069, 10, -4 },
{ -25697, 10, -4 },
{ -3111, 10, -4 },
{ -8473, 10, -4 },
{ -1538, 10, -4 },
{ -1538, 10, -4 },
{ -38324, 10, -4 },
{ -24238, 10, -4 },
{ -45741, 10, -4 },
{ -8188, 10, -4 },
{ 20947, 10, -4 },
{ -36426, 10, -4 },
{ -40388, 10, -4 },
{ -44373, 10, -4 },
{ 33593, 10, -4 },
{ 25622, 10, -4 },
{ -36147, 10, -4 },
{ -32162, 10, -4 },
{ 34282, 10, -4 },
{ 42253, 10, -4 },
{ -50028, 10, -4 },
{ -52297, 10, -4 },
{ -43828, 10, -4 },
{ 50028, 10, -4 },
{ 52297, 10, -4 },
{ 43828, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
10,
11,
12,
14,
18,
19,
20
},
aid2 {
14,
19,
28,
15,
30,
16,
18,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 675, 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 3
},
{
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 6
},
{
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 '00000371E07BB8000000000000000000000000000001600000002C40
00000580000000800000001E00100800000D28E18006030003C002008800255250008000002002
0008088108004888501A00C1001440000E9602888183BE11020E80000000000000000000000000
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)-10-(hydroxymethyl)-6-oxo-N11,N12-dipropyl-
7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide"
},
{
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)-10-(hydroxymethyl)-6-oxo-N11,N12-dipropyl-
7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide"
},
{
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)-10-(hydroxymet
hyl)-6-oxo-11-N,12-N-dipropyl-7,12-diazatricyclo[7.2.1.02,7
]dodeca-2,4-diene-11,12-dicarboxamide"
},
{
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)-10-(hydroxymethyl)-6-oxo-11-N,12-N-dipropy
l-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide"
},
{
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)-10-(hydroxymethyl)-6-oxidanylidene-N11,N12
-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide"
},
{
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)-6-keto-10-methylol-N,N
'-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11,12-dicarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H28N4O4/c1-3-8-20-18(26)16-12(11-24)14-10-22-1
3(6-5-7-15(22)25)17(16)23(14)19(27)21-9-4-2/h5-7,12,14,16-17,24H,3-4,8-11H2,1-
2H3,(H,20,26)(H,21,27)/t12-,14-,16+,17+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PKLZZUQICAYBSH-GUDXXQAFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -2, 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 "376.21105539"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H28N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)C1C(C2CN3C(=O)C=CC=C3C1N2C(=O)NCCC)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=O)C=CC=C3[C@H]1N2C(=O)N
CCC)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 { 102, 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 "376.21105539"
}
},
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
}
}
}