PC-Compounds ::= {
{
id {
id cid 49795224
},
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,
n,
n,
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
20,
21,
21,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
38
},
aid2 {
10,
12,
15,
52,
11,
13,
14,
10,
16,
18,
18,
19,
16,
26,
22,
28,
56,
22,
26,
37,
38,
11,
39,
40,
41,
13,
15,
42,
43,
44,
17,
45,
46,
47,
48,
19,
20,
21,
49,
22,
23,
50,
24,
51,
25,
53,
25,
54,
27,
55,
30,
31,
29,
57,
58,
34,
35,
32,
59,
33,
60,
36,
61,
36,
62,
37,
63,
38,
64,
65,
66,
67
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 4,
bottom 11,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 13,
bottom 15,
below 42,
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 {
{ 68335, 10, -4 },
{ 87905, 10, -4 },
{ 54978, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 5855, 10, -3 },
{ 51871, 10, -4 },
{ 71441, 10, -4 },
{ 64763, 10, -4 },
{ 48299, 10, -4 },
{ 81226, 10, -4 },
{ 45981, 10, -4 },
{ 51406, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 44727, 10, -4 },
{ 61191, 10, -4 },
{ 3732, 10, -3 },
{ 47834, 10, -4 },
{ 64298, 10, -4 },
{ 57619, 10, -4 },
{ 2866, 10, -3 },
{ 60726, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 70511, 10, -4 },
{ 54047, 10, -4 },
{ 73618, 10, -4 },
{ 57154, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 66939, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 6269, 10, -3 },
{ 46402, 10, -4 },
{ 48046, 10, -4 },
{ 75582, 10, -4 },
{ 70026, 10, -4 },
{ 6245, 10, -3 },
{ 4283, 10, -3 },
{ 44474, 10, -4 },
{ 8649, 10, -3 },
{ 78914, 10, -4 },
{ 67479, 10, -4 },
{ 38661, 10, -4 },
{ 65332, 10, -4 },
{ 93972, 10, -4 },
{ 43694, 10, -4 },
{ 70364, 10, -4 },
{ 23291, 10, -4 },
{ 4269, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 74652, 10, -4 },
{ 47981, 10, -4 },
{ 79684, 10, -4 },
{ 53013, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 68865, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -2373, 10, -4 },
{ 1752, 10, -4 },
{ 12513, 10, -4 },
{ -1394, 10, -3 },
{ -30035, 10, -4 },
{ -11988, 10, -4 },
{ -41988, 10, -4 },
{ -26988, 10, -4 },
{ -76988, 10, -4 },
{ -4435, 10, -4 },
{ 3008, 10, -4 },
{ 7132, 10, -4 },
{ 14575, 10, -4 },
{ 19956, 10, -4 },
{ 9195, 10, -4 },
{ -16988, 10, -4 },
{ 29462, 10, -4 },
{ -21988, 10, -4 },
{ -26988, 10, -4 },
{ 36904, 10, -4 },
{ 31524, 10, -4 },
{ -31988, 10, -4 },
{ 4641, 10, -3 },
{ 41029, 10, -4 },
{ 48472, 10, -4 },
{ -16988, 10, -4 },
{ 57977, 10, -4 },
{ -46988, 10, -4 },
{ -56988, 10, -4 },
{ 60039, 10, -4 },
{ 6542, 10, -3 },
{ 69544, 10, -4 },
{ 74925, 10, -4 },
{ -61988, 10, -4 },
{ -61988, 10, -4 },
{ 76988, 10, -4 },
{ -71988, 10, -4 },
{ -71988, 10, -4 },
{ -905, 10, -3 },
{ 5928, 10, -4 },
{ -1871, 10, -4 },
{ 2518, 10, -4 },
{ 17852, 10, -4 },
{ 20328, 10, -4 },
{ 22877, 10, -4 },
{ 15077, 10, -4 },
{ 12471, 10, -4 },
{ 14947, 10, -4 },
{ -21988, 10, -4 },
{ 35626, 10, -4 },
{ 26909, 10, -4 },
{ 303, 10, -3 },
{ 51024, 10, -4 },
{ 42307, 10, -4 },
{ -13888, 10, -4 },
{ -45088, 10, -4 },
{ -41161, 10, -4 },
{ -48064, 10, -4 },
{ 55425, 10, -4 },
{ 64142, 10, -4 },
{ 70823, 10, -4 },
{ 7954, 10, -3 },
{ -58888, 10, -4 },
{ -58888, 10, -4 },
{ 82881, 10, -4 },
{ -75088, 10, -4 },
{ -75088, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
6,
8,
8,
9,
9,
10,
12,
16,
17,
17,
19,
20,
21,
23,
24,
27,
27,
29,
29,
30,
31,
32,
33,
34,
35
},
aid2 {
16,
18,
18,
19,
16,
26,
22,
26,
37,
38,
4,
15,
19,
20,
21,
22,
23,
24,
25,
25,
30,
31,
34,
35,
32,
33,
36,
36,
37,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 711, 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 8
},
{
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 8
},
{
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 '00000371E07BB0000000000000000000000000000001600000003C78
B102000000005801FE00001E00100800000C1CE19F063DF0BFCC1600A0033667640082802D3112
A009D8A03874988B7862C0D9D19F64086A8002DBC8271080C00EC0000000000000008000000000
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 "[(2S,6R)-4-[(4-phenylphenyl)methyl]-6-[6-(4-pyridylmethyla
mino)purin-9-yl]morpholin-2-yl]methanol"
},
{
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 "[(2S,6R)-4-[(4-phenylphenyl)methyl]-6-[6-(pyridin-4-ylmeth
ylamino)-9-purinyl]-2-morpholinyl]methanol"
},
{
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 "[(2S,6R)-4-[(4-phenylphenyl)methyl]-6-[6-(py
ridin-4-ylmethylamino)purin-9-yl]morpholin-2-yl]methanol"
},
{
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 "[(2S,6R)-4-[(4-phenylphenyl)methyl]-6-[6-(pyridin-4-ylmeth
ylamino)purin-9-yl]morpholin-2-yl]methanol"
},
{
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 "[(2S,6R)-4-[(4-phenylphenyl)methyl]-6-[6-(pyridin-4-ylmeth
ylamino)purin-9-yl]morpholin-2-yl]methanol"
},
{
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 "[(2S,6R)-4-(4-phenylbenzyl)-6-[6-(4-pyridylmethylamino)pur
in-9-yl]morpholin-2-yl]methanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H29N7O2/c37-18-25-16-35(15-22-6-8-24(9-7-22)23
-4-2-1-3-5-23)17-26(38-25)36-20-34-27-28(32-19-33-29(27)36)31-14-21-10-12-30-1
3-11-21/h1-13,19-20,25-26,37H,14-18H2,(H,31,32,33)/t25-,26+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CFPVTWLZSXKODX-IZZNHLLZSA-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, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "507.23827319"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H29N7O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "507.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(OC(CN1CC2=CC=C(C=C2)C3=CC=CC=C3)N4C=NC5=C(N=CN=C54)NCC
6=CC=NC=C6)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@H](O[C@H](CN1CC2=CC=C(C=C2)C3=CC=CC=C3)N4C=NC5=C(N=CN
=C54)NCC6=CC=NC=C6)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 { 101, 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 "507.23827319"
}
},
count {
heavy-atom 38,
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
}
}
}