PC-Compounds ::= {
{
id {
id cid 70603902
},
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
},
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,
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,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
14,
14,
14,
15,
15,
15,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
9,
12,
10,
18,
13,
16,
38,
16,
17,
9,
11,
13,
10,
17,
34,
10,
26,
13,
12,
16,
27,
14,
15,
28,
29,
30,
31,
32,
33,
19,
35,
36,
37,
20,
39,
40,
21,
22,
23,
41,
24,
42,
25,
43,
25,
44,
45
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 7,
bottom 10,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 8,
bottom 9,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 16,
bottom 12,
below 27,
parity counterclockwise,
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
},
conformers {
{
x {
{ 8454, 10, -3 },
{ 64967, 10, -4 },
{ 5789, 10, -3 },
{ 80939, 10, -4 },
{ 97412, 10, -4 },
{ 54982, 10, -4 },
{ 75029, 10, -4 },
{ 54946, 10, -4 },
{ 75029, 10, -4 },
{ 64946, 10, -4 },
{ 8454, 10, -3 },
{ 90418, 10, -4 },
{ 64946, 10, -4 },
{ 98508, 10, -4 },
{ 98508, 10, -4 },
{ 8763, 10, -3 },
{ 49964, 10, -4 },
{ 73638, 10, -4 },
{ 39964, 10, -4 },
{ 34982, 10, -4 },
{ 24982, 10, -4 },
{ 4, 10, 0 },
{ 2, 10, 0 },
{ 35018, 10, -4 },
{ 25018, 10, -4 },
{ 73717, 10, -4 },
{ 80156, 10, -4 },
{ 102152, 10, -4 },
{ 103524, 10, -4 },
{ 94864, 10, -4 },
{ 94864, 10, -4 },
{ 103524, 10, -4 },
{ 102152, 10, -4 },
{ 51836, 10, -4 },
{ 76726, 10, -4 },
{ 79013, 10, -4 },
{ 70549, 10, -4 },
{ 82855, 10, -4 },
{ 34134, 10, -4 },
{ 41028, 10, -4 },
{ 21871, 10, -4 },
{ 462, 10, -2 },
{ 138, 10, -2 },
{ 38129, 10, -4 },
{ 21929, 10, -4 }
},
y {
{ 3672, 10, -4 },
{ 10623, 10, -4 },
{ -16545, 10, -4 },
{ -2945, 10, -3 },
{ -24098, 10, -4 },
{ 17964, 10, -4 },
{ -9418, 10, -4 },
{ 644, 10, -4 },
{ 582, 10, -4 },
{ 624, 10, -4 },
{ -12508, 10, -4 },
{ -4418, 10, -4 },
{ -9459, 10, -4 },
{ 146, 10, -3 },
{ -10296, 10, -4 },
{ -22019, 10, -4 },
{ 9315, 10, -4 },
{ 15606, 10, -4 },
{ 9335, 10, -4 },
{ 18006, 10, -4 },
{ 18026, 10, -4 },
{ 26656, 10, -4 },
{ 26697, 10, -4 },
{ 35326, 10, -4 },
{ 35347, 10, -4 },
{ 898, 10, -3 },
{ -16892, 10, -4 },
{ -3556, 10, -4 },
{ 5104, 10, -4 },
{ 6476, 10, -4 },
{ -15312, 10, -4 },
{ -1394, 10, -3 },
{ -528, 10, -3 },
{ -4719, 10, -4 },
{ 1023, 10, -3 },
{ 18695, 10, -4 },
{ 20981, 10, -4 },
{ -35347, 10, -4 },
{ 7227, 10, -4 },
{ 3227, 10, -4 },
{ 12663, 10, -4 },
{ 26643, 10, -4 },
{ 26709, 10, -4 },
{ 40689, 10, -4 },
{ 40722, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
20,
20,
21,
22,
23,
24
},
aid2 {
26,
2,
16,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 59, 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 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
00000580000000010000001E04100800000C2CC5D806B20883C00608880221D218020200006000
10088801C800890A603AA09535956000249600B888071888808E00000000000000000000000000
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,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl
)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 "2021.05.07"
},
value sval "(2S,5R,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenyl
ethyl)amino]-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,6R)-6-methoxy-3,3-dimethyl-7-o
xo-6-[(2-phenylacetyl)amino]-4-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,6R)-6-methoxy-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl
)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,6R)-6-methoxy-3,3-dimethyl-7-oxidanylidene-6-(2-phe
nylethanoylamino)-4-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,6R)-7-keto-6-methoxy-3,3-dimethyl-6-[(2-phenylacety
l)amino]-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/C17H20N2O5S/c1-16(2)12(13(21)22)19-14(23)17(24-3,
15(19)25-16)18-11(20)9-10-7-5-4-6-8-10/h4-8,12,15H,9H2,1-3H3,(H,18,20)(H,21,22
)/t12-,15+,17+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WOIJLZHQIHULSP-XGWLTEMNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 11, 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 "364.10929292"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H20N2O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.4"
},
{
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)CC3=CC=CC=C3)OC)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)CC3=CC=CC=C3)OC)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 { 121, 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 "364.10929292"
}
},
count {
heavy-atom 25,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}