PC-Compounds ::= {
{
id {
id cid 652906
},
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,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
17,
20,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
9,
12,
19,
21,
13,
19,
39,
14,
17,
18,
21,
22,
25,
14,
22,
18,
51,
10,
13,
30,
11,
31,
32,
12,
33,
34,
35,
36,
37,
38,
16,
18,
19,
20,
20,
21,
23,
40,
41,
42,
24,
26,
43,
44,
27,
29,
28,
45,
46,
47,
48,
28,
49,
50,
52,
53,
54
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 10,
bottom 13,
below 30,
parity any,
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 {
{ 3618, 10, -3 },
{ 27952, 10, -4 },
{ 71932, 10, -4 },
{ 3667, 10, -3 },
{ 54333, 10, -4 },
{ 80593, 10, -4 },
{ 71932, 10, -4 },
{ 36631, 10, -4 },
{ 28068, 10, -4 },
{ 2, 10, 0 },
{ 23127, 10, -4 },
{ 33127, 10, -4 },
{ 28029, 10, -4 },
{ 63272, 10, -4 },
{ 45272, 10, -4 },
{ 63272, 10, -4 },
{ 54448, 10, -4 },
{ 45272, 10, -4 },
{ 36631, 10, -4 },
{ 54333, 10, -4 },
{ 71932, 10, -4 },
{ 80593, 10, -4 },
{ 45847, 10, -4 },
{ 89532, 10, -4 },
{ 89532, 10, -4 },
{ 45962, 10, -4 },
{ 98593, 10, -4 },
{ 98593, 10, -4 },
{ 89417, 10, -4 },
{ 33581, 10, -4 },
{ 14346, 10, -4 },
{ 16879, 10, -4 },
{ 23799, 10, -4 },
{ 17067, 10, -4 },
{ 39196, 10, -4 },
{ 32502, 10, -4 },
{ 21927, 10, -4 },
{ 25886, 10, -4 },
{ 42051, 10, -4 },
{ 56636, 10, -4 },
{ 60541, 10, -4 },
{ 54405, 10, -4 },
{ 43659, 10, -4 },
{ 39754, 10, -4 },
{ 8946, 10, -3 },
{ 39763, 10, -4 },
{ 46034, 10, -4 },
{ 52162, 10, -4 },
{ 10395, 10, -3 },
{ 10395, 10, -3 },
{ 3125, 10, -3 },
{ 83217, 10, -4 },
{ 89345, 10, -4 },
{ 95616, 10, -4 }
},
y {
{ 33503, 10, -4 },
{ -2344, 10, -4 },
{ 12381, 10, -4 },
{ 12623, 10, -4 },
{ -17965, 10, -4 },
{ -2619, 10, -4 },
{ -17619, 10, -4 },
{ -1786, 10, -3 },
{ 27656, 10, -4 },
{ 33565, 10, -4 },
{ 43064, 10, -4 },
{ 43025, 10, -4 },
{ 17656, 10, -4 },
{ -12619, 10, -4 },
{ -241, 10, -3 },
{ -2619, 10, -4 },
{ -27964, 10, -4 },
{ -12827, 10, -4 },
{ 2623, 10, -4 },
{ 2728, 10, -4 },
{ 2381, 10, -4 },
{ -12619, 10, -4 },
{ -33064, 10, -4 },
{ -17965, 10, -4 },
{ 2728, 10, -4 },
{ -43064, 10, -4 },
{ -12827, 10, -4 },
{ -241, 10, -3 },
{ -27964, 10, -4 },
{ 2482, 10, -3 },
{ 36109, 10, -4 },
{ 28208, 10, -4 },
{ 49227, 10, -4 },
{ 44376, 10, -4 },
{ 44291, 10, -4 },
{ 49194, 10, -4 },
{ 18756, 10, -4 },
{ 11838, 10, -4 },
{ 15702, 10, -4 },
{ -33766, 10, -4 },
{ -26817, 10, -4 },
{ 8928, 10, -4 },
{ -27263, 10, -4 },
{ -34212, 10, -4 },
{ 8928, 10, -4 },
{ -43135, 10, -4 },
{ -49263, 10, -4 },
{ -42992, 10, -4 },
{ -15947, 10, -4 },
{ 71, 10, -3 },
{ -14781, 10, -4 },
{ -27893, 10, -4 },
{ -34164, 10, -4 },
{ -28036, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
6,
7,
7,
9,
14,
15,
15,
16,
16,
22,
24,
25,
27
},
aid2 {
14,
18,
21,
22,
25,
14,
22,
13,
16,
18,
20,
20,
21,
24,
27,
28,
28
}
}
}
}
}
},
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 { 925, 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 '00000371E07BB0000000000000000000000000000001200000002040
80000000000000800000001E00100000000C14E18006030003C00400A80223767400800001A002
000908812800588A000A00C9000700000416029881C29010020000000000000000000000000000
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 "6-imino-11-methyl-2-oxo-7-propyl-N-(tetrahydrofuran-2-ylme
thyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carb
oxamide"
},
{
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 "6-imino-11-methyl-2-oxo-N-(2-oxolanylmethyl)-7-propyl-1,7,
9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-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 "6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-pro
pyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentae
ne-5-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 "6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-propyl-1,7
,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-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 "6-azanylidene-11-methyl-2-oxidanylidene-N-(oxolan-2-ylmeth
yl)-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene
-5-carboxamide"
},
{
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 "6-imino-2-keto-11-methyl-7-propyl-N-(tetrahydrofurfuryl)-1
,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-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/C21H25N5O3/c1-3-8-25-17(22)15(20(27)23-12-14-7-5-
10-29-14)11-16-19(25)24-18-13(2)6-4-9-26(18)21(16)28/h4,6,9,11,14,22H,3,5,7-8,
10,12H2,1-2H3,(H,23,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ILTIVSWYMRRPHU-UHFFFAOYSA-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 "395.19573968"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H25N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN1C2=C(C=C(C1=N)C(=O)NCC3CCCO3)C(=O)N4C=CC=C(C4=N2)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN1C2=C(C=C(C1=N)C(=O)NCC3CCCO3)C(=O)N4C=CC=C(C4=N2)C"
},
{
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 { 981, 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 "395.19573968"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}