PC-Compounds ::= {
{
id {
id cid 68319978
},
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
},
element {
o,
o,
o,
o,
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,
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,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
22,
22,
22,
23,
23,
23,
24,
25,
26,
26,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
14,
16,
13,
42,
15,
43,
17,
46,
27,
34,
27,
14,
18,
19,
19,
20,
18,
25,
21,
22,
49,
21,
25,
24,
28,
51,
14,
15,
36,
37,
16,
38,
17,
39,
40,
41,
20,
44,
21,
23,
27,
45,
24,
47,
48,
26,
50,
29,
52,
29,
30,
31,
32,
53,
33,
54,
33,
55,
56,
35,
57,
58,
59,
60,
61
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 2,
top 14,
bottom 15,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 7,
bottom 13,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 13,
bottom 16,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 15,
bottom 17,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 10,
top 23,
bottom 27,
below 45,
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
},
conformers {
{
x {
{ 98814, 10, -4 },
{ 73434, 10, -4 },
{ 86253, 10, -4 },
{ 11606, 10, -3 },
{ 42088, 10, -4 },
{ 50749, 10, -4 },
{ 86192, 10, -4 },
{ 86192, 10, -4 },
{ 68069, 10, -4 },
{ 68069, 10, -4 },
{ 59409, 10, -4 },
{ 49718, 10, -4 },
{ 83434, 10, -4 },
{ 89298, 10, -4 },
{ 89326, 10, -4 },
{ 98832, 10, -4 },
{ 106932, 10, -4 },
{ 7673, 10, -3 },
{ 92028, 10, -4 },
{ 7673, 10, -3 },
{ 68069, 10, -4 },
{ 59409, 10, -4 },
{ 59409, 10, -4 },
{ 50749, 10, -4 },
{ 59409, 10, -4 },
{ 41671, 10, -4 },
{ 50749, 10, -4 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 33428, 10, -4 },
{ 24768, 10, -4 },
{ 80629, 10, -4 },
{ 83173, 10, -4 },
{ 83204, 10, -4 },
{ 104351, 10, -4 },
{ 110408, 10, -4 },
{ 102479, 10, -4 },
{ 70344, 10, -4 },
{ 90409, 10, -4 },
{ 98228, 10, -4 },
{ 59409, 10, -4 },
{ 121082, 10, -4 },
{ 6153, 10, -3 },
{ 65515, 10, -4 },
{ 73439, 10, -4 },
{ 5404, 10, -3 },
{ 54333, 10, -4 },
{ 40392, 10, -4 },
{ 381, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 138, 10, -2 },
{ 37414, 10, -4 },
{ 29443, 10, -4 },
{ 21668, 10, -4 },
{ 19399, 10, -4 },
{ 27868, 10, -4 }
},
y {
{ 27022, 10, -4 },
{ 32065, 10, -4 },
{ 49644, 10, -4 },
{ 38802, 10, -4 },
{ -18605, 10, -4 },
{ -3605, 10, -4 },
{ 14443, 10, -4 },
{ -1652, 10, -4 },
{ 16395, 10, -4 },
{ -13605, 10, -4 },
{ 1395, 10, -4 },
{ -43492, 10, -4 },
{ 32048, 10, -4 },
{ 23948, 10, -4 },
{ 40128, 10, -4 },
{ 37022, 10, -4 },
{ 42885, 10, -4 },
{ 11395, 10, -4 },
{ 6395, 10, -4 },
{ 1395, 10, -4 },
{ -3605, 10, -4 },
{ -18605, 10, -4 },
{ -28605, 10, -4 },
{ -33605, 10, -4 },
{ 11395, 10, -4 },
{ -29554, 10, -4 },
{ -13605, 10, -4 },
{ -45584, 10, -4 },
{ -36924, 10, -4 },
{ -54244, 10, -4 },
{ -36924, 10, -4 },
{ -54244, 10, -4 },
{ -45584, 10, -4 },
{ -13605, 10, -4 },
{ -18605, 10, -4 },
{ 37577, 10, -4 },
{ 22988, 10, -4 },
{ 41109, 10, -4 },
{ 34197, 10, -4 },
{ 48019, 10, -4 },
{ 472, 10, -2 },
{ 3744, 10, -3 },
{ 54244, 10, -4 },
{ 6395, 10, -4 },
{ -12405, 10, -4 },
{ 42438, 10, -4 },
{ -34431, 10, -4 },
{ -27528, 10, -4 },
{ -16705, 10, -4 },
{ 14495, 10, -4 },
{ -47633, 10, -4 },
{ -23487, 10, -4 },
{ -59614, 10, -4 },
{ -31554, 10, -4 },
{ -59614, 10, -4 },
{ -45584, 10, -4 },
{ -8855, 10, -4 },
{ -8855, 10, -4 },
{ -13235, 10, -4 },
{ -21705, 10, -4 },
{ -23974, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-up,
wavy,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
11,
11,
12,
12,
13,
14,
15,
16,
18,
20,
22,
24,
26,
28,
28,
29,
30,
31,
32
},
aid2 {
18,
19,
19,
20,
18,
25,
21,
25,
24,
28,
2,
7,
3,
17,
20,
21,
10,
26,
29,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 735, 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 10
},
{
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 9
},
{
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 '00000371E07BB800000000000000000000000000000162C480003C40
0000000000005801FE00001E00100800000C3CE19F0637F8FFCD9600A80326F36C0082802D3112
A009D9A1B874988B78F2C0D9F19F64086F9002DBC827FCF8E28E00000000000200000000000000
040000000000000000'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 "ethyl
(2S)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin
-6-yl]amino]-3-(1H-indol-2-yl)propanoate"
},
{
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)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxol
anyl]-6-purinyl]amino]-3-(1H-indol-2-yl)propanoic acid ethyl ester"
},
{
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 "ethyl
(2S)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxola
n-2-yl]purin-6-yl]amino]-3-(1H-indol-2-yl)propanoate"
},
{
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 "ethyl
(2S)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]ami
no]-3-(1H-indol-2-yl)propanoate"
},
{
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 "ethyl
(2S)-2-[[9-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl
]amino]-3-(1H-indol-2-yl)propanoate"
},
{
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)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofur
an-2-yl]purin-6-yl]amino]-3-(1H-indol-2-yl)propionic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H26N6O6/c1-2-34-23(33)15(8-13-7-12-5-3-4-6-14(
12)27-13)28-20-17-21(25-10-24-20)29(11-26-17)22-19(32)18(31)16(9-30)35-22/h3-7
,10-11,15-16,18-19,22,27,30-32H,2,8-9H2,1H3,(H,24,25,28)/t15-,16+,18?,19?,22+/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HDMGNOMOLQLNRT-QNAIWLEQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "482.19138257"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H26N6O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C(CC1=CC2=CC=CC=C2N1)NC3=C4C(=NC=N3)N(C=N4)C5C(C(C
(O5)CO)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 "CCOC(=O)[C@H](CC1=CC2=CC=CC=C2N1)NC3=C4C(=NC=N3)N(C=N4)[C@
H]5C(C([C@H](O5)CO)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 { 168, 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 "482.19138257"
}
},
count {
heavy-atom 35,
atom-chiral 5,
atom-chiral-def 3,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}