PC-Compounds ::= {
{
id {
id cid 70392915
},
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
},
element {
s,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
15,
16,
16,
16,
18,
19,
19,
19,
20,
20,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
10,
11,
14,
17,
45,
17,
18,
21,
26,
21,
10,
12,
14,
13,
18,
43,
13,
34,
12,
15,
16,
17,
35,
14,
36,
37,
38,
39,
40,
41,
42,
19,
20,
21,
44,
22,
23,
24,
46,
25,
47,
27,
48,
27,
49,
28,
50,
51,
52,
29,
30,
31,
53,
32,
54,
33,
55,
33,
56,
57
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 8,
bottom 13,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 17,
bottom 11,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 10,
bottom 14,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 20,
bottom 21,
below 44,
parity any,
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
},
conformers {
{
x {
{ 92365, 10, -4 },
{ 65715, 10, -4 },
{ 88764, 10, -4 },
{ 105236, 10, -4 },
{ 53442, 10, -4 },
{ 44545, 10, -4 },
{ 61266, 10, -4 },
{ 82854, 10, -4 },
{ 65715, 10, -4 },
{ 82854, 10, -4 },
{ 98242, 10, -4 },
{ 92365, 10, -4 },
{ 72771, 10, -4 },
{ 72771, 10, -4 },
{ 106333, 10, -4 },
{ 106333, 10, -4 },
{ 95455, 10, -4 },
{ 5605, 10, -3 },
{ 48994, 10, -4 },
{ 39329, 10, -4 },
{ 51602, 10, -4 },
{ 36721, 10, -4 },
{ 32273, 10, -4 },
{ 27056, 10, -4 },
{ 22608, 10, -4 },
{ 47153, 10, -4 },
{ 2, 10, 0 },
{ 40097, 10, -4 },
{ 30432, 10, -4 },
{ 42705, 10, -4 },
{ 23376, 10, -4 },
{ 35648, 10, -4 },
{ 25984, 10, -4 },
{ 81542, 10, -4 },
{ 87981, 10, -4 },
{ 67041, 10, -4 },
{ 109977, 10, -4 },
{ 111349, 10, -4 },
{ 102688, 10, -4 },
{ 102688, 10, -4 },
{ 111349, 10, -4 },
{ 109977, 10, -4 },
{ 67332, 10, -4 },
{ 47377, 10, -4 },
{ 90679, 10, -4 },
{ 41096, 10, -4 },
{ 3389, 10, -3 },
{ 2544, 10, -3 },
{ 18233, 10, -4 },
{ 52767, 10, -4 },
{ 5072, 10, -3 },
{ 14008, 10, -4 },
{ 28815, 10, -4 },
{ 48697, 10, -4 },
{ 17384, 10, -4 },
{ 37265, 10, -4 },
{ 21609, 10, -4 }
},
y {
{ -9877, 10, -4 },
{ -30094, 10, -4 },
{ -42999, 10, -4 },
{ -37647, 10, -4 },
{ -18062, 10, -4 },
{ 15417, 10, -4 },
{ 109, 10, -2 },
{ -22967, 10, -4 },
{ -584, 10, -3 },
{ -12967, 10, -4 },
{ -17967, 10, -4 },
{ -26057, 10, -4 },
{ -12926, 10, -4 },
{ -23008, 10, -4 },
{ -12089, 10, -4 },
{ -23845, 10, -4 },
{ -35568, 10, -4 },
{ -8408, 10, -4 },
{ -1323, 10, -4 },
{ -3891, 10, -4 },
{ 8331, 10, -4 },
{ -13545, 10, -4 },
{ 3194, 10, -4 },
{ -16113, 10, -4 },
{ 626, 10, -4 },
{ 25071, 10, -4 },
{ -9028, 10, -4 },
{ 32156, 10, -4 },
{ 29588, 10, -4 },
{ 4181, 10, -3 },
{ 36674, 10, -4 },
{ 48896, 10, -4 },
{ 46327, 10, -4 },
{ -4569, 10, -4 },
{ -30441, 10, -4 },
{ -15292, 10, -4 },
{ -17105, 10, -4 },
{ -8445, 10, -4 },
{ -7073, 10, -4 },
{ -28861, 10, -4 },
{ -27489, 10, -4 },
{ -18829, 10, -4 },
{ 145, 10, -4 },
{ -7308, 10, -4 },
{ -48896, 10, -4 },
{ -17938, 10, -4 },
{ 918, 10, -3 },
{ -22099, 10, -4 },
{ 5019, 10, -4 },
{ 22439, 10, -4 },
{ 30142, 10, -4 },
{ -1062, 10, -3 },
{ 23602, 10, -4 },
{ 43402, 10, -4 },
{ 35081, 10, -4 },
{ 54881, 10, -4 },
{ 5072, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
12,
13,
19,
20,
20,
22,
23,
24,
25,
28,
28,
29,
30,
31,
32
},
aid2 {
34,
17,
9,
21,
22,
23,
24,
25,
27,
27,
29,
30,
31,
32,
33,
33
}
}
}
}
}
},
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 { 79, 10, 1 }
},
{
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 7
},
{
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 8
},
{
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 '00000371E07B38004000000000000000000000005801600000003060
00000580000000014000001E04100800000D28E5D806B20883C00608880221D218000200006000
100888818808880A663EA8B53996700026F601B8A80798C8E08E80000000000000000000000000
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)-6-[(3-benzyloxy-3-oxo-2-phenyl-propanoyl)amino]-3,
3-dimethyl-7-oxo-4-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)-6-[(1,3-dioxo-2-phenyl-3-phenylmethoxypropyl)amino
]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic 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)-3,3-dimethyl-7-oxo-6-[(3-oxo-2-pheny
l-3-phenylmethoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxyl
ic 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)-3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmeth
oxypropanoyl)amino]-4-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)-3,3-dimethyl-7-oxidanylidene-6-[(3-oxidanylidene-2
-phenyl-3-phenylmethoxy-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-c
arboxylic 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)-6-[(3-benzoxy-3-keto-2-phenyl-propanoyl)amino]-7-k
eto-3,3-dimethyl-4-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/C24H24N2O6S/c1-24(2)18(22(29)30)26-20(28)17(21(26
)33-24)25-19(27)16(15-11-7-4-8-12-15)23(31)32-13-14-9-5-3-6-10-14/h3-12,16-18,
21H,13H2,1-2H3,(H,25,27)(H,29,30)/t16?,17?,18-,21+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XISLDFJJHQQSDZ-JWYNLTDQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.13550766"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H24N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.5"
},
{
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)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
)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@@H](N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCC4
=CC=CC=C4)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 { 138, 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 "468.13550766"
}
},
count {
heavy-atom 33,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}