PC-Compounds ::= {
{
id {
id cid 25273570
},
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,
60,
61,
62,
63,
64,
65,
66,
67
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
34,
34,
34,
35,
35,
35
},
aid2 {
11,
48,
20,
31,
34,
33,
35,
7,
12,
14,
12,
17,
18,
47,
18,
20,
10,
11,
12,
36,
13,
37,
38,
16,
39,
15,
40,
41,
17,
20,
19,
42,
43,
44,
45,
46,
21,
22,
23,
24,
49,
50,
51,
25,
52,
53,
26,
54,
27,
55,
28,
29,
30,
56,
30,
57,
31,
58,
32,
59,
60,
33,
33,
61,
62,
63,
64,
65,
66,
67
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 12,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 9,
bottom 16,
below 39,
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 114743, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 10458, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 101851, 10, -4 },
{ 95172, 10, -4 },
{ 111636, 10, -4 },
{ 98744, 10, -4 },
{ 98279, 10, -4 },
{ 89282, 10, -4 },
{ 91601, 10, -4 },
{ 118314, 10, -4 },
{ 98744, 10, -4 },
{ 71962, 10, -4 },
{ 94707, 10, -4 },
{ 80622, 10, -4 },
{ 101851, 10, -4 },
{ 63301, 10, -4 },
{ 88029, 10, -4 },
{ 104492, 10, -4 },
{ 54641, 10, -4 },
{ 91135, 10, -4 },
{ 107599, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 10092, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 95784, 10, -4 },
{ 91347, 10, -4 },
{ 89703, 10, -4 },
{ 107495, 10, -4 },
{ 102105, 10, -4 },
{ 103748, 10, -4 },
{ 87775, 10, -4 },
{ 86131, 10, -4 },
{ 122929, 10, -4 },
{ 122455, 10, -4 },
{ 1137, 10, -2 },
{ 80622, 10, -4 },
{ 120809, 10, -4 },
{ 107744, 10, -4 },
{ 103777, 10, -4 },
{ 95958, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 81962, 10, -4 },
{ 108633, 10, -4 },
{ 86995, 10, -4 },
{ 113666, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 102847, 10, -4 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -639, 10, -3 },
{ 4273, 10, -3 },
{ 4273, 10, -3 },
{ 3273, 10, -3 },
{ 1773, 10, -3 },
{ 2273, 10, -3 },
{ 1273, 10, -3 },
{ 2773, 10, -3 },
{ 5177, 10, -4 },
{ -2266, 10, -4 },
{ 3115, 10, -4 },
{ 14682, 10, -4 },
{ -11771, 10, -4 },
{ 2773, 10, -3 },
{ -19214, 10, -4 },
{ 10558, 10, -4 },
{ 30777, 10, -4 },
{ 1773, 10, -3 },
{ -28719, 10, -4 },
{ 3273, 10, -3 },
{ 40282, 10, -4 },
{ 1273, 10, -3 },
{ -36162, 10, -4 },
{ -30782, 10, -4 },
{ 1773, 10, -3 },
{ -45668, 10, -4 },
{ -40287, 10, -4 },
{ 2773, 10, -3 },
{ 1273, 10, -3 },
{ -4773, 10, -3 },
{ 3273, 10, -3 },
{ 1773, 10, -3 },
{ 2773, 10, -3 },
{ 4773, 10, -3 },
{ 2773, 10, -3 },
{ 6456, 10, -4 },
{ 2613, 10, -4 },
{ -5186, 10, -4 },
{ -15, 10, -2 },
{ -1665, 10, -3 },
{ -8851, 10, -4 },
{ -14335, 10, -4 },
{ -22134, 10, -4 },
{ 6417, 10, -4 },
{ 15173, 10, -4 },
{ 14699, 10, -4 },
{ 653, 10, -3 },
{ -7669, 10, -4 },
{ 38356, 10, -4 },
{ 46175, 10, -4 },
{ 42208, 10, -4 },
{ 798, 10, -3 },
{ 798, 10, -3 },
{ -34884, 10, -4 },
{ -26167, 10, -4 },
{ -50282, 10, -4 },
{ -41565, 10, -4 },
{ 3083, 10, -3 },
{ 653, 10, -3 },
{ -53623, 10, -4 },
{ 1463, 10, -3 },
{ 53099, 10, -4 },
{ 5083, 10, -3 },
{ 4236, 10, -3 },
{ 33099, 10, -4 },
{ 2463, 10, -3 },
{ 2236, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
5,
6,
6,
7,
8,
8,
9,
11,
14,
14,
19,
19,
23,
24,
25,
25,
26,
27,
28,
29,
31,
32
},
aid2 {
7,
12,
14,
12,
17,
18,
18,
20,
10,
1,
17,
20,
23,
24,
26,
27,
28,
29,
30,
30,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 728, 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 10
},
{
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 '00000371F07BB8000000000000000000000000000001600000003060
8000000000004001D000001E00180800000D1CA19F023396966A1600A80327727400928C2D2730
A01DB801B6DCC88D7E3AC4F93B9471A26ED813CAA96790D0F00E20000100000040004000020000
008000000000000000'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 "2-[(3,4-dimethoxyphenyl)methyl]-7-[(1R)-1-[(1R)-1-hydroxye
thyl]-4-phenyl-butyl]-5-methyl-1H-imidazo[5,1-f][1,2,4]triazin-4-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 "2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phe
nylhexan-3-yl]-5-methyl-1H-imidazo[5,1-f][1,2,4]triazin-4-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 "2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2
-hydroxy-6-phenylhexan-3-yl]-5-methyl-1H-imidazo[5,1-f][1,2,4]triazin-4
-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 "2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phe
nylhexan-3-yl]-5-methyl-1H-imidazo[5,1-f][1,2,4]triazin-4-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 "2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-7-[(2R,3R)-2-oxid
anyl-6-phenyl-hexan-3-yl]-1H-imidazo[5,1-f][1,2,4]triazin-4-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 "7-[(1R)-1-[(1R)-1-hydroxyethyl]-4-phenyl-butyl]-5-methyl-2
-veratryl-1H-imidazo[5,1-f][1,2,4]triazin-4-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/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34
-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-
10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MYTWFJKBZGMYCS-NQIIRXRSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "476.24235551"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H32N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "476.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(=O)N=C(NN2C(=N1)C(CCCC3=CC=CC=C3)C(C)O)CC4=CC(=C(C
=C4)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(=O)N=C(NN2C(=N1)[C@@H](CCCC3=CC=CC=C3)[C@@H](C)O)C
C4=CC(=C(C=C4)OC)OC"
},
{
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 { 98, 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 "476.24235551"
}
},
count {
heavy-atom 35,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}