PC-Compounds ::= {
{
id {
id cid 46943077
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
19,
20,
20,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37
},
aid2 {
9,
12,
14,
51,
10,
11,
13,
9,
16,
17,
17,
18,
16,
25,
21,
25,
21,
27,
55,
10,
38,
39,
40,
12,
41,
42,
14,
43,
15,
44,
45,
46,
47,
19,
20,
18,
48,
21,
22,
49,
23,
50,
24,
52,
24,
53,
26,
54,
28,
29,
30,
31,
32,
56,
33,
57,
35,
58,
36,
59,
34,
60,
34,
61,
62,
37,
63,
37,
64,
65
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 4,
bottom 10,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 14,
below 43,
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
},
conformers {
{
x {
{ 76995, 10, -4 },
{ 96565, 10, -4 },
{ 63638, 10, -4 },
{ 64103, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 6721, 10, -3 },
{ 60531, 10, -4 },
{ 73423, 10, -4 },
{ 80102, 10, -4 },
{ 5696, 10, -3 },
{ 89887, 10, -4 },
{ 60066, 10, -4 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 54641, 10, -4 },
{ 53388, 10, -4 },
{ 69851, 10, -4 },
{ 45981, 10, -4 },
{ 56494, 10, -4 },
{ 72958, 10, -4 },
{ 6628, 10, -3 },
{ 3732, 10, -3 },
{ 69386, 10, -4 },
{ 3732, 10, -3 },
{ 62708, 10, -4 },
{ 79171, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 65814, 10, -4 },
{ 82278, 10, -4 },
{ 75599, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 61143, 10, -4 },
{ 56706, 10, -4 },
{ 55062, 10, -4 },
{ 7111, 10, -3 },
{ 78687, 10, -4 },
{ 84242, 10, -4 },
{ 53134, 10, -4 },
{ 5149, 10, -3 },
{ 87574, 10, -4 },
{ 9515, 10, -3 },
{ 76139, 10, -4 },
{ 47321, 10, -4 },
{ 73992, 10, -4 },
{ 102632, 10, -4 },
{ 52354, 10, -4 },
{ 79025, 10, -4 },
{ 31951, 10, -4 },
{ 5135, 10, -3 },
{ 56641, 10, -4 },
{ 83312, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 61674, 10, -4 },
{ 88344, 10, -4 },
{ 77525, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 9873, 10, -4 },
{ 5748, 10, -4 },
{ -5013, 10, -4 },
{ 2144, 10, -3 },
{ 37535, 10, -4 },
{ 19488, 10, -4 },
{ 34488, 10, -4 },
{ 49488, 10, -4 },
{ 11935, 10, -4 },
{ 4492, 10, -4 },
{ -7075, 10, -4 },
{ 368, 10, -4 },
{ -12456, 10, -4 },
{ -1695, 10, -4 },
{ -21962, 10, -4 },
{ 24488, 10, -4 },
{ 29488, 10, -4 },
{ 34488, 10, -4 },
{ -29404, 10, -4 },
{ -24024, 10, -4 },
{ 39488, 10, -4 },
{ -3891, 10, -3 },
{ -33529, 10, -4 },
{ -40972, 10, -4 },
{ 24488, 10, -4 },
{ -50477, 10, -4 },
{ 54488, 10, -4 },
{ -5792, 10, -3 },
{ -52539, 10, -4 },
{ 64488, 10, -4 },
{ 49488, 10, -4 },
{ -67425, 10, -4 },
{ -62044, 10, -4 },
{ -69488, 10, -4 },
{ 69488, 10, -4 },
{ 54488, 10, -4 },
{ 64488, 10, -4 },
{ 13214, 10, -4 },
{ 9371, 10, -4 },
{ 1572, 10, -4 },
{ -12828, 10, -4 },
{ -10352, 10, -4 },
{ 4982, 10, -4 },
{ -7577, 10, -4 },
{ -15376, 10, -4 },
{ -7447, 10, -4 },
{ -4971, 10, -4 },
{ 29488, 10, -4 },
{ -28126, 10, -4 },
{ -19409, 10, -4 },
{ 447, 10, -3 },
{ -43524, 10, -4 },
{ -34807, 10, -4 },
{ 21388, 10, -4 },
{ 52588, 10, -4 },
{ -56642, 10, -4 },
{ -47925, 10, -4 },
{ 67588, 10, -4 },
{ 43288, 10, -4 },
{ -7204, 10, -3 },
{ -63323, 10, -4 },
{ -75381, 10, -4 },
{ 75688, 10, -4 },
{ 51388, 10, -4 },
{ 67588, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
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,
7,
7,
9,
12,
15,
15,
16,
18,
19,
20,
22,
23,
26,
26,
27,
27,
28,
29,
30,
31,
32,
33,
35,
36
},
aid2 {
16,
17,
17,
18,
16,
25,
21,
25,
4,
14,
19,
20,
18,
21,
22,
23,
24,
24,
28,
29,
30,
31,
32,
33,
35,
36,
34,
34,
37,
37
}
}
}
}
}
},
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 { 694, 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 7
},
{
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 7
},
{
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
C102000000005801FC00001E00100800000C1CE19F0635F0BFCC1600A0032663640082802D3112
A009D8202874988B7862C0D9D19F64086A9002DBC8271080C00EC0000000000000008000000000
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)-6-(6-anilinopurin-9-yl)-4-[(4-phenylphenyl)methyl
]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)-6-(6-anilino-9-purinyl)-4-[(4-phenylphenyl)methyl
]-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)-6-(6-anilinopurin-9-yl)-4-[(4-pheny
lphenyl)methyl]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)-6-(6-anilinopurin-9-yl)-4-[(4-phenylphenyl)methyl
]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)-6-(6-phenylazanylpurin-9-yl)-4-[(4-phenylphenyl)m
ethyl]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)-6-(6-anilinopurin-9-yl)-4-(4-phenylbenzyl)morphol
in-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/C29H28N6O2/c36-18-25-16-34(15-21-11-13-23(14-12-2
1)22-7-3-1-4-8-22)17-26(37-25)35-20-32-27-28(30-19-31-29(27)35)33-24-9-5-2-6-1
0-24/h1-14,19-20,25-26,36H,15-18H2,(H,30,31,33)/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 "IEFLUVOSACMMQO-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 { 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 "492.22737416"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H28N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "492.6"
},
{
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)NC6
=CC=CC=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)NC6=CC=CC=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 { 883, 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 "492.22737416"
}
},
count {
heavy-atom 37,
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
}
}
}