PC-Compounds ::= {
{
id {
id cid 68944665
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
5,
22,
11,
14,
12,
32,
13,
33,
15,
19,
39,
11,
16,
18,
17,
18,
16,
21,
35,
20,
21,
12,
25,
13,
26,
14,
27,
15,
28,
29,
30,
17,
19,
31,
20,
34,
36,
37,
38,
23,
40,
41,
24,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 7,
bottom 12,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 13,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 12,
bottom 14,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 15,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 17,
bottom 20,
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
},
conformers {
{
x {
{ 89146, 10, -4 },
{ 63888, 10, -4 },
{ 38483, 10, -4 },
{ 51213, 10, -4 },
{ 81075, 10, -4 },
{ 36418, 10, -4 },
{ 51328, 10, -4 },
{ 51408, 10, -4 },
{ 34032, 10, -4 },
{ 2, 10, 0 },
{ 54387, 10, -4 },
{ 48483, 10, -4 },
{ 54335, 10, -4 },
{ 63855, 10, -4 },
{ 71926, 10, -4 },
{ 41881, 10, -4 },
{ 41931, 10, -4 },
{ 57204, 10, -4 },
{ 34144, 10, -4 },
{ 24384, 10, -4 },
{ 24294, 10, -4 },
{ 98294, 10, -4 },
{ 106365, 10, -4 },
{ 115514, 10, -4 },
{ 58786, 10, -4 },
{ 4565, 10, -3 },
{ 58704, 10, -4 },
{ 69389, 10, -4 },
{ 67452, 10, -4 },
{ 75376, 10, -4 },
{ 63404, 10, -4 },
{ 35366, 10, -4 },
{ 55347, 10, -4 },
{ 29782, 10, -4 },
{ 35381, 10, -4 },
{ 24415, 10, -4 },
{ 18346, 10, -4 },
{ 20404, 10, -4 },
{ 31894, 10, -4 },
{ 102768, 10, -4 },
{ 94844, 10, -4 },
{ 101892, 10, -4 },
{ 109816, 10, -4 },
{ 118017, 10, -4 },
{ 121186, 10, -4 },
{ 113011, 10, -4 }
},
y {
{ -27174, 10, -4 },
{ -9404, 10, -4 },
{ -14321, 10, -4 },
{ -31963, 10, -4 },
{ -2127, 10, -3 },
{ 32344, 10, -4 },
{ 3238, 10, -4 },
{ 19333, 10, -4 },
{ 137, 10, -4 },
{ 11442, 10, -4 },
{ -6282, 10, -4 },
{ -14353, 10, -4 },
{ -22463, 10, -4 },
{ -19404, 10, -4 },
{ -25308, 10, -4 },
{ 6333, 10, -4 },
{ 16332, 10, -4 },
{ 11256, 10, -4 },
{ 22606, 10, -4 },
{ 2043, 10, -3 },
{ 2411, 10, -4 },
{ -23137, 10, -4 },
{ -29041, 10, -4 },
{ -25003, 10, -4 },
{ -1913, 10, -4 },
{ -19868, 10, -4 },
{ -26861, 10, -4 },
{ -16607, 10, -4 },
{ -296, 10, -2 },
{ -30459, 10, -4 },
{ 11225, 10, -4 },
{ -1968, 10, -3 },
{ -36584, 10, -4 },
{ 27012, 10, -4 },
{ -5915, 10, -4 },
{ 2663, 10, -3 },
{ 2184, 10, -3 },
{ -2417, 10, -4 },
{ 36584, 10, -4 },
{ -18844, 10, -4 },
{ -17985, 10, -4 },
{ -33333, 10, -4 },
{ -34192, 10, -4 },
{ -30675, 10, -4 },
{ -225, 10, -2 },
{ -19331, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wavy,
aromatic,
wedge-up
},
aid1 {
7,
7,
8,
8,
11,
12,
13,
14,
16,
19
},
aid2 {
16,
18,
17,
18,
7,
3,
4,
15,
17,
6
}
}
}
}
}
},
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 { 445, 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 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 6
},
{
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 '00000371E073B8004000000000000000000000000001624000000000
00000400000000818000001E0410080000081CE5D60687B017CC1602A0010661640400802D3110
A0015080385808837C0240C8011E40000F0002D35020F030020000000000000000000000000000
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 "(2R,3R,4S)-2-[(8R)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d]
[1,3]diazepin-3-yl]-5-(propylsulfanyloxymethyl)tetrahydrofuran-3,4-diol"
},
{
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 "1-propanesulfenic acid"
},
{
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 "(2R,3R,4S)-2-[(8R)-8-hydroxy-7
,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-(propylsulfanyloxymet
hyl)oxolane-3,4-diol"
},
{
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 "(2R,3R,4S)-2-[(8R)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d]
[1,3]diazepin-3-yl]-5-(propylsulfanyloxymethyl)oxolane-3,4-diol"
},
{
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 "(2R,3R,4S)-2-[(8R)-8-oxidanyl-7,8-dihydro-4H-imidazo[4,5-d
][1,3]diazepin-3-yl]-5-(propylsulfanyloxymethyl)oxolane-3,4-diol"
},
{
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 "(2R,3R,4S)-2-[(8R)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d]
[1,3]diazepin-3-yl]-5-[(propylthio)oxymethyl]tetrahydrofuran-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H22N4O5S/c1-2-3-24-22-5-9-11(20)12(21)14(23-9)
18-7-17-10-8(19)4-15-6-16-13(10)18/h6-9,11-12,14,19-21H,2-5H2,1H3,(H,15,16)/t8
-,9?,11-,12-,14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BPIAKDDDVNALMB-KOOAPRSZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -17, 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 "358.13109099"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H22N4O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.42"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCSOCC1C(C(C(O1)N2C=NC3=C2NC=NCC3O)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 "CCCSOCC1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2NC=NC[C@H]3O)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 { 147, 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 "358.13109099"
}
},
count {
heavy-atom 24,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}