PC-Compounds ::= {
{
id {
id cid 68941123
},
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
},
element {
s,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
16,
17,
17,
18,
18,
19,
20,
20,
20
},
aid2 {
13,
20,
9,
12,
10,
29,
17,
35,
9,
14,
16,
15,
16,
14,
19,
31,
18,
19,
10,
21,
11,
22,
12,
23,
24,
13,
25,
26,
27,
15,
17,
28,
18,
30,
32,
33,
34,
36,
37,
38
},
order {
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 5,
bottom 10,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 9,
bottom 11,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 11,
bottom 13,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 15,
bottom 18,
below 30,
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
},
conformers {
{
x {
{ 70848, 10, -4 },
{ 63888, 10, -4 },
{ 38483, 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 },
{ 7892, 10, -3 },
{ 58786, 10, -4 },
{ 4565, 10, -3 },
{ 48955, 10, -4 },
{ 56838, 10, -4 },
{ 69389, 10, -4 },
{ 7788, 10, -3 },
{ 74662, 10, -4 },
{ 63404, 10, -4 },
{ 35366, 10, -4 },
{ 40006, 10, -4 },
{ 35381, 10, -4 },
{ 24415, 10, -4 },
{ 18346, 10, -4 },
{ 20404, 10, -4 },
{ 31894, 10, -4 },
{ 75259, 10, -4 },
{ 83924, 10, -4 },
{ 8258, 10, -3 }
},
y {
{ -32965, 10, -4 },
{ -7119, 10, -4 },
{ -12036, 10, -4 },
{ 34629, 10, -4 },
{ 5523, 10, -4 },
{ 21617, 10, -4 },
{ 2422, 10, -4 },
{ 13727, 10, -4 },
{ -3998, 10, -4 },
{ -12069, 10, -4 },
{ -20178, 10, -4 },
{ -17119, 10, -4 },
{ -23023, 10, -4 },
{ 8617, 10, -4 },
{ 18617, 10, -4 },
{ 13541, 10, -4 },
{ 24891, 10, -4 },
{ 22715, 10, -4 },
{ 4695, 10, -4 },
{ -38869, 10, -4 },
{ 372, 10, -4 },
{ -17584, 10, -4 },
{ -2326, 10, -3 },
{ -2585, 10, -3 },
{ -14322, 10, -4 },
{ -24751, 10, -4 },
{ -17459, 10, -4 },
{ 1351, 10, -3 },
{ -17395, 10, -4 },
{ 2691, 10, -3 },
{ -363, 10, -3 },
{ 28914, 10, -4 },
{ 24124, 10, -4 },
{ -133, 10, -4 },
{ 38869, 10, -4 },
{ -43873, 10, -4 },
{ -42529, 10, -4 },
{ -33865, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
wedge-up
},
aid1 {
5,
5,
6,
6,
9,
10,
12,
14,
17
},
aid2 {
14,
16,
15,
16,
5,
3,
13,
15,
4
}
}
}
}
}
},
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 { 373, 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 6
},
{
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 3
},
{
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 3
},
{
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 '00000371E073B0004000000000000000000000000001624000000000
00000400000000818000001E0410080000081CE5D60687B017CC1608A0010661640400802D3110
B0015080385808837C0260C8011E40000F0002D35020B000000000000000000000000000000000
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 "(8R)-3-[(2R,3R,5S)-3-hydroxy-5-(methylsulfanylmethyl)tetra
hydrofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol"
},
{
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 "(8R)-3-[(2R,3R,5S)-3-hydroxy-5-[(methylthio)methyl]-2-oxol
anyl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol"
},
{
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 "(8R)-3-[(2R,3R,5S)-3-hydroxy-5
-(methylsulfanylmethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]d
iazepin-8-ol"
},
{
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 "(8R)-3-[(2R,3R,5S)-3-hydroxy-5-(methylsulfanylmethyl)oxola
n-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol"
},
{
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 "(8R)-3-[(2R,3R,5S)-5-(methylsulfanylmethyl)-3-oxidanyl-oxo
lan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol"
},
{
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 "(8R)-3-[(2R,3R,5S)-3-hydroxy-5-[(methylthio)methyl]tetrahy
drofuran-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C12H18N4O3S/c1-20-4-7-2-8(17)12(19-7)16-6-15-10-9
(18)3-13-5-14-11(10)16/h5-9,12,17-18H,2-4H2,1H3,(H,13,14)/t7-,8+,9+,12+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NNOFPNHOHSKLNA-FNOROQBZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "298.10996162"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H18N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "298.36"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CSCC1CC(C(O1)N2C=NC3=C2NC=NCC3O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CSC[C@@H]1C[C@H]([C@@H](O1)N2C=NC3=C2NC=NC[C@H]3O)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 { 117, 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 "298.10996162"
}
},
count {
heavy-atom 20,
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
}
}
}