PC-Compounds ::= {
{
id {
id cid 3086599
},
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,
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,
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,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
19,
20,
21,
23,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
34,
35,
35,
35
},
aid2 {
15,
17,
14,
41,
16,
42,
18,
36,
65,
36,
15,
19,
20,
18,
23,
44,
20,
21,
19,
24,
22,
24,
24,
26,
47,
22,
55,
56,
15,
16,
37,
38,
17,
39,
18,
40,
21,
43,
22,
25,
45,
46,
48,
49,
50,
27,
51,
52,
28,
53,
54,
30,
31,
32,
33,
34,
33,
57,
34,
58,
35,
59,
60,
61,
62,
36,
63,
64
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 15,
bottom 16,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 7,
bottom 14,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 14,
bottom 17,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 16,
bottom 18,
below 40,
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 {
{ 135997, 10, -4 },
{ 159457, 10, -4 },
{ 159495, 10, -4 },
{ 129038, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 138755, 10, -4 },
{ 14552, 10, -3 },
{ 138755, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 151377, 10, -4 },
{ 141861, 10, -4 },
{ 151394, 10, -4 },
{ 141889, 10, -4 },
{ 138816, 10, -4 },
{ 129292, 10, -4 },
{ 144591, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 142446, 10, -4 },
{ 111972, 10, -4 },
{ 14915, 10, -3 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 150397, 10, -4 },
{ 146238, 10, -4 },
{ 156914, 10, -4 },
{ 135767, 10, -4 },
{ 165125, 10, -4 },
{ 165154, 10, -4 },
{ 150791, 10, -4 },
{ 151582, 10, -4 },
{ 138637, 10, -4 },
{ 136967, 10, -4 },
{ 103312, 10, -4 },
{ 15375, 10, -3 },
{ 153307, 10, -4 },
{ 14455, 10, -3 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 115263, 10, -4 },
{ 126002, 10, -4 },
{ 68671, 10, -4 },
{ 827, 10, -2 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 3401, 10, -4 },
{ -7518, 10, -4 },
{ 14238, 10, -4 },
{ 23093, 10, -4 },
{ -27252, 10, -4 },
{ -42252, 10, -4 },
{ -14205, 10, -4 },
{ 28416, 10, -4 },
{ -303, 10, -2 },
{ -12252, 10, -4 },
{ -27252, 10, -4 },
{ -12252, 10, -4 },
{ -42252, 10, -4 },
{ -1626, 10, -4 },
{ -47, 10, -2 },
{ 8374, 10, -4 },
{ 11481, 10, -4 },
{ 20997, 10, -4 },
{ -17252, 10, -4 },
{ -22252, 10, -4 },
{ -27252, 10, -4 },
{ -32252, 10, -4 },
{ 37932, 10, -4 },
{ -17252, 10, -4 },
{ 45352, 10, -4 },
{ -17252, 10, -4 },
{ -12252, 10, -4 },
{ -17252, 10, -4 },
{ -27252, 10, -4 },
{ -12252, 10, -4 },
{ -27252, 10, -4 },
{ -32252, 10, -4 },
{ -17252, 10, -4 },
{ -32252, 10, -4 },
{ -27252, 10, -4 },
{ -32252, 10, -4 },
{ -7748, 10, -4 },
{ -9091, 10, -4 },
{ 555, 10, -3 },
{ 12461, 10, -4 },
{ -5006, 10, -4 },
{ 11706, 10, -4 },
{ -22252, 10, -4 },
{ 27117, 10, -4 },
{ 42825, 10, -4 },
{ 35031, 10, -4 },
{ -6052, 10, -4 },
{ 41196, 10, -4 },
{ 49953, 10, -4 },
{ 49509, 10, -4 },
{ -22002, 10, -4 },
{ -22002, 10, -4 },
{ -7503, 10, -4 },
{ -7503, 10, -4 },
{ -45352, 10, -4 },
{ -45352, 10, -4 },
{ -6052, 10, -4 },
{ -30352, 10, -4 },
{ -37002, 10, -4 },
{ -37002, 10, -4 },
{ -14152, 10, -4 },
{ -38452, 10, -4 },
{ -22503, 10, -4 },
{ -22503, 10, -4 },
{ -30352, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
9,
10,
10,
11,
11,
14,
15,
16,
17,
19,
21,
28,
28,
29,
29,
30,
31
},
aid2 {
19,
20,
20,
21,
19,
24,
22,
24,
2,
7,
3,
18,
21,
22,
30,
31,
33,
34,
33,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 755, 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 "2021.10.14"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BB8000000000000000000000000000001624000003C40
0000000000005801FC00001E00100800000C1CE19F0637F8BFCC1600A80327F37C0282802D3110
A009D8A16854988B7836C0D9559F64082FB602DB8827BADDE28E40000000000000008000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-
dihydroxy-tetrahydrofuran-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-
dihydroxy-2-oxolanyl]-2-purinyl]amino]ethyl]phenyl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S<
/I>)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl
]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-
dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[4-[2-[[6-azanyl-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4
-bis(oxidanyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-
dihydroxy-tetrahydrofuran-2-yl]purin-2-yl]amino]ethyl]phenyl]propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)
30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6
,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,1
8-,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PAOANWZGLPPROA-RQXXJAGISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "499.21793167"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H29N7O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "499.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC
(=O)O)N)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)N
CCC4=CC=C(C=C4)CCC(=O)O)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 "2021.10.14"
},
value fval { 198, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "499.21793167"
}
},
count {
heavy-atom 36,
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
}
}
}