PC-Compounds ::= {
{
id {
id cid 70356170
},
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
},
element {
s,
o,
o,
o,
o,
o,
n,
n,
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,
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
9,
10,
15,
18,
15,
41,
13,
18,
19,
42,
19,
10,
11,
13,
18,
23,
24,
11,
16,
17,
12,
28,
14,
19,
13,
29,
30,
20,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
21,
22,
25,
43,
26,
44,
45,
46,
47,
48,
49,
50,
27,
51,
27,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 7,
bottom 12,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 9,
bottom 14,
below 19,
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
},
conformers {
{
x {
{ 4665, 10, -3 },
{ 33778, 10, -4 },
{ 2, 10, 0 },
{ 64685, 10, -4 },
{ 64716, 10, -4 },
{ 58808, 10, -4 },
{ 37139, 10, -4 },
{ 53695, 10, -4 },
{ 52528, 10, -4 },
{ 37139, 10, -4 },
{ 4665, 10, -3 },
{ 27056, 10, -4 },
{ 27056, 10, -4 },
{ 4356, 10, -3 },
{ 4356, 10, -3 },
{ 60618, 10, -4 },
{ 6214, 10, -3 },
{ 5474, 10, -3 },
{ 5474, 10, -3 },
{ 45639, 10, -4 },
{ 55149, 10, -4 },
{ 38207, 10, -4 },
{ 61785, 10, -4 },
{ 44559, 10, -4 },
{ 57228, 10, -4 },
{ 40286, 10, -4 },
{ 49797, 10, -4 },
{ 35827, 10, -4 },
{ 27074, 10, -4 },
{ 20856, 10, -4 },
{ 38674, 10, -4 },
{ 49751, 10, -4 },
{ 49699, 10, -4 },
{ 43776, 10, -4 },
{ 64262, 10, -4 },
{ 65634, 10, -4 },
{ 56974, 10, -4 },
{ 60431, 10, -4 },
{ 681, 10, -2 },
{ 63849, 10, -4 },
{ 31862, 10, -4 },
{ 68183, 10, -4 },
{ 59757, 10, -4 },
{ 32311, 10, -4 },
{ 65429, 10, -4 },
{ 66801, 10, -4 },
{ 58141, 10, -4 },
{ 47081, 10, -4 },
{ 38895, 10, -4 },
{ 42038, 10, -4 },
{ 63125, 10, -4 },
{ 35679, 10, -4 },
{ 51086, 10, -4 }
},
y {
{ 16667, 10, -4 },
{ 28257, 10, -4 },
{ -355, 10, -3 },
{ 2359, 10, -3 },
{ -4693, 10, -4 },
{ -14526, 10, -4 },
{ 3577, 10, -4 },
{ 3249, 10, -3 },
{ 8577, 10, -4 },
{ 13577, 10, -4 },
{ 487, 10, -4 },
{ 13618, 10, -4 },
{ 3536, 10, -4 },
{ -9024, 10, -4 },
{ 26178, 10, -4 },
{ 14455, 10, -4 },
{ 5821, 10, -4 },
{ 22545, 10, -4 },
{ -5391, 10, -4 },
{ -18805, 10, -4 },
{ -21895, 10, -4 },
{ -25497, 10, -4 },
{ 38368, 10, -4 },
{ 36558, 10, -4 },
{ -31677, 10, -4 },
{ -35278, 10, -4 },
{ -38368, 10, -4 },
{ 21975, 10, -4 },
{ 19818, 10, -4 },
{ 13627, 10, -4 },
{ -5207, 10, -4 },
{ -9348, 10, -4 },
{ 27041, 10, -4 },
{ 32374, 10, -4 },
{ 9439, 10, -4 },
{ 18099, 10, -4 },
{ 19471, 10, -4 },
{ -139, 10, -4 },
{ 4112, 10, -4 },
{ 1178, 10, -3 },
{ 34153, 10, -4 },
{ -9833, 10, -4 },
{ -17747, 10, -4 },
{ -23581, 10, -4 },
{ 33352, 10, -4 },
{ 42012, 10, -4 },
{ 43384, 10, -4 },
{ 42222, 10, -4 },
{ 39079, 10, -4 },
{ 30894, 10, -4 },
{ -33593, 10, -4 },
{ -39427, 10, -4 },
{ -44433, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
20,
20,
21,
22,
25,
26
},
aid2 {
28,
19,
21,
22,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 661, 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 2
},
{
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 '00000371E07B38004000000000000000000000005801600000003000
00000580000000010000001E04000800000C88C5D806B20883000208880221D218000200006000
100888018800880A303AA09131846000248600B8880798C8E08E80000000000000000000000000
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,5R)-2-benzyl-4-(dimethylcarbamoyl)-4-(hydroxymethyl)-3
,3-dimethyl-7-oxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
},
{
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,5R)-4-[dimethylamino(oxo)methyl]-4-(hydroxymethyl)-3,3
-dimethyl-7-oxo-2-(phenylmethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-ca
rboxylic 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 "(2S,5R)-2-benzyl-4-(dimethylcarbamoyl)-4-(hy
droxymethyl)-3,3-dimethyl-7-oxo-4λ4-thia-1-azabicyclo[3.2.0]
heptane-2-carboxylic acid"
},
{
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,5R)-2-benzyl-4-(dimethylcarbamoyl)-4-(hydroxymethyl)-3
,3-dimethyl-7-oxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
},
{
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,5R)-4-(dimethylcarbamoyl)-4-(hydroxymethyl)-3,3-dimeth
yl-7-oxidanylidene-2-(phenylmethyl)-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2
-carboxylic acid"
},
{
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,5R)-2-benzyl-4-(dimethylcarbamoyl)-7-keto-3,3-dimethyl
-4-methylol-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H26N2O5S/c1-18(2)19(16(24)25,11-13-8-6-5-7-9-1
3)21-14(23)10-15(21)27(18,12-22)17(26)20(3)4/h5-9,15,22H,10-12H2,1-4H3,(H,24,2
5)/t15-,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HNRIPLZQQFFRIY-BEFAXECRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "394.15624311"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H26N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C(N2C(S1(CO)C(=O)N(C)C)CC2=O)(CC3=CC=CC=C3)C(=O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1([C@](N2[C@H](S1(CO)C(=O)N(C)C)CC2=O)(CC3=CC=CC=C3)C(=O
)O)C"
},
{
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 { 992, 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 "394.15624311"
}
},
count {
heavy-atom 27,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}