PC-Compounds ::= {
{
id {
id cid 24867472
},
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
},
element {
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
17,
18,
19,
21,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28
},
aid2 {
13,
15,
12,
34,
14,
35,
16,
13,
17,
18,
18,
19,
16,
21,
37,
17,
22,
20,
23,
41,
20,
22,
29,
49,
50,
13,
14,
30,
31,
15,
32,
16,
33,
19,
36,
20,
38,
39,
40,
42,
24,
43,
44,
25,
26,
27,
45,
28,
46,
29,
47,
29,
48
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 2,
top 13,
bottom 14,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 5,
bottom 12,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 15,
bottom 12,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 16,
below 33,
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
},
conformers {
{
x {
{ 68066, 10, -4 },
{ 42686, 10, -4 },
{ 55504, 10, -4 },
{ 75155, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 85312, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 52686, 10, -4 },
{ 5855, 10, -3 },
{ 58578, 10, -4 },
{ 68083, 10, -4 },
{ 76183, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 93412, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 49861, 10, -4 },
{ 62926, 10, -4 },
{ 62969, 10, -4 },
{ 73602, 10, -4 },
{ 39595, 10, -4 },
{ 5966, 10, -3 },
{ 67479, 10, -4 },
{ 85949, 10, -4 },
{ 97047, 10, -4 },
{ 98434, 10, -4 },
{ 89776, 10, -4 },
{ 4269, 10, -3 },
{ 23291, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ 30752, 10, -4 },
{ 35796, 10, -4 },
{ 53374, 10, -4 },
{ 56562, 10, -4 },
{ 18173, 10, -4 },
{ 2078, 10, -4 },
{ 42532, 10, -4 },
{ 20126, 10, -4 },
{ -9875, 10, -4 },
{ 5125, 10, -4 },
{ -54874, 10, -4 },
{ 35778, 10, -4 },
{ 27678, 10, -4 },
{ 43858, 10, -4 },
{ 40752, 10, -4 },
{ 46616, 10, -4 },
{ 15126, 10, -4 },
{ 10126, 10, -4 },
{ 5125, 10, -4 },
{ 125, 10, -4 },
{ 48396, 10, -4 },
{ 15126, 10, -4 },
{ -14874, 10, -4 },
{ -24874, 10, -4 },
{ -29874, 10, -4 },
{ -29874, 10, -4 },
{ -39874, 10, -4 },
{ -39874, 10, -4 },
{ -44874, 10, -4 },
{ 30259, 10, -4 },
{ 23286, 10, -4 },
{ 48235, 10, -4 },
{ 37927, 10, -4 },
{ 4117, 10, -3 },
{ 57975, 10, -4 },
{ 10126, 10, -4 },
{ 36365, 10, -4 },
{ 43374, 10, -4 },
{ 52032, 10, -4 },
{ 53418, 10, -4 },
{ -12974, 10, -4 },
{ 18226, 10, -4 },
{ -9048, 10, -4 },
{ -15951, 10, -4 },
{ -26774, 10, -4 },
{ -26774, 10, -4 },
{ -42975, 10, -4 },
{ -42975, 10, -4 },
{ -57975, 10, -4 },
{ -57975, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
8,
8,
10,
10,
12,
13,
14,
15,
17,
19,
24,
24,
25,
26,
27,
28
},
aid2 {
17,
18,
18,
19,
17,
22,
20,
22,
2,
5,
3,
16,
19,
20,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 576, 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 9
},
{
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 5
},
{
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 '00000371E07BB8000000000000000000000000000001624000003C40
0000000000005801FC00001E00100800000C1CE19F0637F0BFCC1600A8032773740282802D3112
A009D8A16874988B7836C0D9D59F64086FB202DBC827BA95020E08000000000000001000000000
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,3R,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]
-3,4-dihydroxy-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,3R,4R,5R)-5-[6-[(4-aminophenyl)methylamino]-9-purinyl]
-3,4-dihydroxy-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,3R,4R,5R)-5-[6-[(4-aminoph
enyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-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 "(2S,3R,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]
-3,4-dihydroxy-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,3R,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]
-N-methyl-3,4-bis(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,3R,4R,5R)-5-[6-[(4-aminobenzyl)amino]purin-9-yl]-3,4-d
ihydroxy-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/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25
-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6
,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13-,14+,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LDYMCRRFCMRFKB-ZUMXRPEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -4, 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 "399.16550218"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H21N7O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.4"
},
{
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=CC=C(C=C4)N)O)O"
},
{
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)NC
C4=CC=C(C=C4)N)O)O"
},
{
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 { 16, 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 "399.16550218"
}
},
count {
heavy-atom 29,
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
}
}
}