PC-Compounds ::= {
{
id {
id cid 10479002
},
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
},
element {
cl,
cl,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
18,
19,
20,
22,
22,
22,
23,
24,
24,
24,
25,
25,
26,
27,
27,
28,
29,
29,
30
},
aid2 {
26,
28,
15,
16,
14,
37,
17,
15,
18,
19,
13,
35,
36,
17,
22,
39,
19,
20,
18,
23,
21,
24,
43,
21,
23,
14,
16,
31,
15,
32,
33,
17,
34,
20,
38,
21,
40,
41,
42,
44,
25,
45,
46,
26,
27,
29,
28,
47,
30,
30,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 7,
top 14,
bottom 16,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 15,
bottom 13,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 6,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 13,
bottom 17,
below 34,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 76726, 10, -4 },
{ 51346, 10, -4 },
{ 83815, 10, -4 },
{ 64103, 10, -4 },
{ 64164, 10, -4 },
{ 93972, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 67238, 10, -4 },
{ 61346, 10, -4 },
{ 6721, 10, -3 },
{ 76743, 10, -4 },
{ 84843, 10, -4 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 102072, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 61116, 10, -4 },
{ 58541, 10, -4 },
{ 61085, 10, -4 },
{ 82262, 10, -4 },
{ 58102, 10, -4 },
{ 68321, 10, -4 },
{ 48255, 10, -4 },
{ 76139, 10, -4 },
{ 94609, 10, -4 },
{ 105708, 10, -4 },
{ 107094, 10, -4 },
{ 98436, 10, -4 },
{ 5135, 10, -3 },
{ 31951, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ -31425, 10, -4 },
{ -51424, 10, -4 },
{ 24202, 10, -4 },
{ 29246, 10, -4 },
{ 50013, 10, -4 },
{ 11623, 10, -4 },
{ 46824, 10, -4 },
{ 35982, 10, -4 },
{ -4472, 10, -4 },
{ 13576, 10, -4 },
{ -16424, 10, -4 },
{ -1425, 10, -4 },
{ 37308, 10, -4 },
{ 29228, 10, -4 },
{ 21128, 10, -4 },
{ 34202, 10, -4 },
{ 40066, 10, -4 },
{ 8575, 10, -4 },
{ 3575, 10, -4 },
{ -1425, 10, -4 },
{ -6425, 10, -4 },
{ 41846, 10, -4 },
{ 8575, 10, -4 },
{ -21425, 10, -4 },
{ -31425, 10, -4 },
{ -36424, 10, -4 },
{ -36424, 10, -4 },
{ -46424, 10, -4 },
{ -46424, 10, -4 },
{ -51424, 10, -4 },
{ 38289, 10, -4 },
{ 34757, 10, -4 },
{ 20169, 10, -4 },
{ 31377, 10, -4 },
{ 48124, 10, -4 },
{ 51424, 10, -4 },
{ 3462, 10, -3 },
{ 3575, 10, -4 },
{ 29815, 10, -4 },
{ 36824, 10, -4 },
{ 45482, 10, -4 },
{ 46868, 10, -4 },
{ -19524, 10, -4 },
{ 11676, 10, -4 },
{ -15598, 10, -4 },
{ -22501, 10, -4 },
{ -33324, 10, -4 },
{ -49524, 10, -4 },
{ -57624, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
9,
10,
10,
12,
12,
13,
14,
15,
16,
18,
20,
25,
25,
26,
27,
28,
29
},
aid2 {
18,
19,
19,
20,
18,
23,
21,
23,
7,
4,
6,
17,
20,
21,
26,
27,
29,
28,
30,
30
}
}
}
}
}
},
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 { 62, 10, 1 }
},
{
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 4
},
{
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 '00000371E07BB0000600000000000000000000000001624000003C40
0000000000005801FC00001E02100800000C3EE19F2637F0BFCC1600A8032773740282802D3115
A009D8A16856988B783AC1DB559F64086F9202DB8827BA95020E00001020000100000000204000
020000000000000000'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,3S,4R,5R)-3-amino-5-[6-[(2,5-dichlorophenyl)methylamin
o]purin-9-yl]-4-hydroxy-N-methyl-tetrahydrofuran-2-carboxamide"
},
{
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,3S,4R,5R)-3-amino-5-[6-[(2,5-dichlorophenyl)methylamin
o]-9-purinyl]-4-hydroxy-N-methyl-2-oxolanecarboxamide"
},
{
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,3S,4R,5R)-3-amino-5-[6-[(2
,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-c
arboxamide"
},
{
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,3S,4R,5R)-3-amino-5-[6-[(2,5-dichlorophenyl)methylamin
o]purin-9-yl]-4-hydroxy-N-methyloxolane-2-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 "(2S,3S,4R,5R)-3-azanyl-5-[6-[[2,5-bis(chloranyl)phenyl]met
hylamino]purin-9-yl]-N-methyl-4-oxidanyl-oxolane-2-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 "(2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dichlorobenzyl)amino]puri
n-9-yl]-4-hydroxy-N-methyl-tetrahydrofuran-2-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/C18H19Cl2N7O3/c1-22-17(29)14-11(21)13(28)18(30-14
)27-7-26-12-15(24-6-25-16(12)27)23-5-8-4-9(19)2-3-10(8)20/h2-4,6-7,11,13-14,18
,28H,5,21H2,1H3,(H,22,29)(H,23,24,25)/t11-,13+,14-,18+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WFRYPIJMCFQCGT-MHMFGPJMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "451.0926429"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H19Cl2N7O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)NCC4=C(C=CC(=C4)Cl)Cl
)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC
4=C(C=CC(=C4)Cl)Cl)O)N"
},
{
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 { 14, 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 "451.0926429"
}
},
count {
heavy-atom 30,
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
}
}
}