PC-Compounds ::= {
{
id {
id cid 33672
},
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
},
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,
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,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
10,
11,
14,
17,
44,
17,
18,
21,
27,
21,
10,
12,
14,
13,
18,
42,
13,
33,
12,
15,
16,
17,
34,
14,
35,
36,
37,
38,
39,
40,
41,
19,
20,
21,
43,
22,
23,
24,
45,
25,
46,
26,
47,
26,
48,
49,
28,
29,
30,
50,
31,
51,
32,
52,
32,
53,
54
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 8,
bottom 13,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 8,
top 17,
bottom 11,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 10,
bottom 14,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 20,
bottom 21,
below 43,
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
},
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 },
{ 2, 10, 0 },
{ 47153, 10, -4 },
{ 56818, 10, -4 },
{ 40097, 10, -4 },
{ 59426, 10, -4 },
{ 42705, 10, -4 },
{ 52369, 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 },
{ 14008, 10, -4 },
{ 61193, 10, -4 },
{ 34105, 10, -4 },
{ 65418, 10, -4 },
{ 3833, 10, -3 },
{ 53986, 10, -4 }
},
y {
{ -7618, 10, -4 },
{ -27835, 10, -4 },
{ -40741, 10, -4 },
{ -35388, 10, -4 },
{ -15804, 10, -4 },
{ 17675, 10, -4 },
{ 13158, 10, -4 },
{ -20708, 10, -4 },
{ -3581, 10, -4 },
{ -10708, 10, -4 },
{ -15708, 10, -4 },
{ -23799, 10, -4 },
{ -10667, 10, -4 },
{ -2075, 10, -3 },
{ -9831, 10, -4 },
{ -21586, 10, -4 },
{ -33309, 10, -4 },
{ -615, 10, -3 },
{ 936, 10, -4 },
{ -1632, 10, -4 },
{ 1059, 10, -3 },
{ -11286, 10, -4 },
{ 5453, 10, -4 },
{ -13855, 10, -4 },
{ 2885, 10, -4 },
{ -6769, 10, -4 },
{ 27329, 10, -4 },
{ 29898, 10, -4 },
{ 34415, 10, -4 },
{ 39552, 10, -4 },
{ 44069, 10, -4 },
{ 46637, 10, -4 },
{ -231, 10, -3 },
{ -28183, 10, -4 },
{ -13034, 10, -4 },
{ -14846, 10, -4 },
{ -6186, 10, -4 },
{ -4815, 10, -4 },
{ -26602, 10, -4 },
{ -2523, 10, -3 },
{ -1657, 10, -3 },
{ 2404, 10, -4 },
{ -505, 10, -3 },
{ -46637, 10, -4 },
{ -15679, 10, -4 },
{ 11439, 10, -4 },
{ -1984, 10, -3 },
{ 7278, 10, -4 },
{ -8361, 10, -4 },
{ 25505, 10, -4 },
{ 32822, 10, -4 },
{ 41144, 10, -4 },
{ 48462, 10, -4 },
{ 52623, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
12,
13,
19,
20,
20,
22,
23,
24,
25,
27,
27,
28,
29,
30,
31
},
aid2 {
33,
17,
9,
18,
22,
23,
24,
25,
26,
26,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 774, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 7
},
{
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 "2021.10.14"
},
value binary '00000371E07B38004000000000000000000000005801600000003060
00000580000000014000001E04100800000D2CC5D804B20E83C00608880221D218000208006020
100888818E08880E663EACB53B967A20A6F611B8A80798C8E08E80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenyl
-propanoyl)amino]-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 "2021.10.14"
},
value sval "(2S,5R,6R)-6-[(1,3-dioxo-3-phenoxy-2-phenylpropyl)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 "2021.10.14"
},
value sval "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-o
xo-3-phenoxy-2-phenylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carb
oxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-phenyl
propanoyl)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 "2021.10.14"
},
value sval "(2S,5R,6R)-3,3-dimethyl-7-oxidanylidene-6-[(3-oxidanyliden
e-3-phenoxy-2-phenyl-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carb
oxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(2S,5R,6R)-7-keto-6-[(3-keto-3-phenoxy-2-phenyl-propanoyl)
amino]-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 "2021.10.14"
},
value sval "InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25
)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H
,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NZDASSHFKWDBBU-KVMCETHSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "454.11985760"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H22N2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "454.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=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 "2021.10.14"
},
value sval "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O
)OC4=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 "2021.10.14"
},
value fval { 138, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "454.11985760"
}
},
count {
heavy-atom 32,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}