PC-Compounds ::= {
{
id {
id cid 67477593
},
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
},
element {
s,
f,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
19,
20,
20,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26
},
aid2 {
11,
12,
27,
15,
18,
39,
18,
19,
22,
44,
22,
11,
13,
15,
14,
19,
37,
14,
28,
13,
16,
17,
18,
29,
15,
30,
31,
32,
33,
34,
35,
36,
20,
21,
22,
38,
23,
24,
25,
40,
26,
41,
27,
42,
27,
43
},
order {
single,
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
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 9,
bottom 14,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 18,
bottom 12,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 11,
bottom 15,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 21,
bottom 22,
below 38,
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
},
conformers {
{
x {
{ 102029, 10, -4 },
{ 2, 10, 0 },
{ 75379, 10, -4 },
{ 98428, 10, -4 },
{ 114901, 10, -4 },
{ 63107, 10, -4 },
{ 5421, 10, -3 },
{ 70931, 10, -4 },
{ 92519, 10, -4 },
{ 75379, 10, -4 },
{ 92519, 10, -4 },
{ 107907, 10, -4 },
{ 102029, 10, -4 },
{ 82436, 10, -4 },
{ 82436, 10, -4 },
{ 115997, 10, -4 },
{ 115997, 10, -4 },
{ 105119, 10, -4 },
{ 65715, 10, -4 },
{ 58658, 10, -4 },
{ 48994, 10, -4 },
{ 61266, 10, -4 },
{ 46386, 10, -4 },
{ 41937, 10, -4 },
{ 36721, 10, -4 },
{ 32273, 10, -4 },
{ 29665, 10, -4 },
{ 91206, 10, -4 },
{ 97645, 10, -4 },
{ 84826, 10, -4 },
{ 119641, 10, -4 },
{ 121013, 10, -4 },
{ 112353, 10, -4 },
{ 112353, 10, -4 },
{ 121013, 10, -4 },
{ 119641, 10, -4 },
{ 76996, 10, -4 },
{ 63033, 10, -4 },
{ 100344, 10, -4 },
{ 50761, 10, -4 },
{ 43554, 10, -4 },
{ 35104, 10, -4 },
{ 27898, 10, -4 },
{ 55827, 10, -4 }
},
y {
{ 387, 10, -3 },
{ 2151, 10, -4 },
{ -16347, 10, -4 },
{ -29252, 10, -4 },
{ -239, 10, -2 },
{ -4315, 10, -4 },
{ 29164, 10, -4 },
{ 24646, 10, -4 },
{ -922, 10, -3 },
{ 7907, 10, -4 },
{ 78, 10, -3 },
{ -422, 10, -3 },
{ -1231, 10, -3 },
{ 821, 10, -4 },
{ -9262, 10, -4 },
{ 1658, 10, -4 },
{ -10098, 10, -4 },
{ -21821, 10, -4 },
{ 5338, 10, -4 },
{ 12424, 10, -4 },
{ 9856, 10, -4 },
{ 22078, 10, -4 },
{ 202, 10, -4 },
{ 16941, 10, -4 },
{ -2367, 10, -4 },
{ 14373, 10, -4 },
{ 4719, 10, -4 },
{ 9178, 10, -4 },
{ -16694, 10, -4 },
{ 6542, 10, -4 },
{ -3358, 10, -4 },
{ 5302, 10, -4 },
{ 6674, 10, -4 },
{ -15114, 10, -4 },
{ -13742, 10, -4 },
{ -5082, 10, -4 },
{ 13892, 10, -4 },
{ 8031, 10, -4 },
{ -35149, 10, -4 },
{ -4191, 10, -4 },
{ 22927, 10, -4 },
{ -8352, 10, -4 },
{ 18766, 10, -4 },
{ 35149, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
13,
14,
20,
21,
21,
23,
24,
25,
26
},
aid2 {
28,
18,
10,
22,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 678, 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 8
},
{
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 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 '00000371E07B39004000000000000000000000005801600000003000
00000580000000010000001F04100800000D28C5D80CB20883C00208880221D218000200006000
100888818800880A603EA8953194600026F601B8880798C8E08E80000000000000000000000000
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-[[(2R)-2-carboxy-2-(4-fluorophenyl)acetyl]ami
no]-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,6R)-6-[[(2R)-2-carboxy-2-(4-fluorophenyl)-1-oxoethy
l]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,6R)-6-[[(2R)-2-carboxy-
2-(4-fluorophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]h
eptane-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-[[(2R)-2-carboxy-2-(4-fluorophenyl)acetyl]ami
no]-3,3-dimethyl-7-oxo-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-[[(2R)-2-(4-fluorophenyl)-3-oxidanyl-3-oxidan
ylidene-propanoyl]amino]-3,3-dimethyl-7-oxidanylidene-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)-6-[[(2R)-2-carboxy-2-(4-fluorophenyl)acetyl]ami
no]-7-keto-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/C17H17FN2O6S/c1-17(2)11(16(25)26)20-13(22)10(14(2
0)27-17)19-12(21)9(15(23)24)7-3-5-8(18)6-4-7/h3-6,9-11,14H,1-2H3,(H,19,21)(H,2
3,24)(H,25,26)/t9-,10-,11+,14-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RHCMTMGCBGCJJV-NJBDSQKTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "396.07913560"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H17FN2O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "396.4"
},
{
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)C(C3=CC=C(C=C3)F)C(=O)O)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@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C
3)F)C(=O)O)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 { 149, 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 "396.07913560"
}
},
count {
heavy-atom 27,
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
}
}
}