PC-Compounds ::= {
{
id {
id cid 62959
},
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 {
f,
f,
f,
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
17,
18,
19,
19,
20,
21,
22,
22,
23,
24,
24,
25,
26,
26,
28,
28,
29,
29
},
aid2 {
17,
25,
30,
21,
27,
45,
27,
14,
15,
16,
13,
38,
39,
16,
18,
18,
22,
24,
12,
13,
14,
31,
13,
15,
32,
33,
34,
35,
36,
37,
17,
19,
20,
20,
40,
21,
23,
23,
41,
27,
25,
26,
28,
29,
42,
30,
43,
30,
44
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 14,
bottom 13,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 13,
bottom 15,
below 32,
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
},
conformers {
{
x {
{ 86651, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 86651, 10, -4 },
{ 116077, 10, -4 },
{ 6895, 10, -3 },
{ 5135, 10, -3 },
{ 97432, 10, -4 },
{ 102465, 10, -4 },
{ 107436, 10, -4 },
{ 87658, 10, -4 },
{ 95802, 10, -4 },
{ 7801, 10, -3 },
{ 7801, 10, -3 },
{ 6001, 10, -3 },
{ 6895, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 9651, 10, -3 },
{ 10936, 10, -3 },
{ 105808, 10, -4 },
{ 81458, 10, -4 },
{ 86986, 10, -4 },
{ 100832, 10, -4 },
{ 92723, 10, -4 },
{ 121458, 10, -4 },
{ 116053, 10, -4 },
{ 68878, 10, -4 },
{ 3732, 10, -3 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 6538, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 25242, 10, -4 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 4758, 10, -4 },
{ -12382, 10, -4 },
{ 4653, 10, -4 },
{ 5, 10, -1 },
{ -7307, 10, -4 },
{ 1333, 10, -4 },
{ -7349, 10, -4 },
{ -5191, 10, -4 },
{ 8791, 10, -4 },
{ 9792, 10, -4 },
{ 20208, 10, -4 },
{ 1, 10, 0 },
{ 25347, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -15757, 10, -4 },
{ 6304, 10, -4 },
{ -13331, 10, -4 },
{ -5167, 10, -4 },
{ -11354, 10, -4 },
{ 12416, 10, -4 },
{ 14172, 10, -4 },
{ -9303, 10, -4 },
{ -18582, 10, -4 },
{ 31546, 10, -4 },
{ 69, 10, -2 },
{ -69, 10, -2 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ 231, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
12,
16,
17,
18,
19,
20,
21,
22,
24,
24,
25,
26,
28,
29
},
aid2 {
16,
18,
18,
22,
31,
32,
17,
19,
20,
20,
21,
23,
23,
25,
26,
28,
29,
30,
30
}
}
}
}
}
},
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 { 77, 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 "2021.10.14"
},
value ival 10
},
{
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 3
},
{
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 '00000371C07BB1800000000000000000000018000001600000003C58
8100000000000081C000001F00100800000D2CC19A0C31F893481200A802A6F66C008280292502
200998A12864D88824FEC8DD918461886CB002C8D9E798D9228E00000000000000000000000000
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 "7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-d
ifluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-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 "7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-d
ifluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-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 "7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-
3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic 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 "7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-d
ifluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-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 "7-[(1S,5R)-6-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-[2,4-
bis(fluoranyl)phenyl]-6-fluoranyl-4-oxidanylidene-1,8-naphthyridine-3-carboxyl
ic 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 "7-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-d
ifluorophenyl)-6-fluoro-4-keto-1,8-naphthyridine-3-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/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29
)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-
6,24H2,(H,29,30)/t10-,11+,16?"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WVPSKSLAZQPAKQ-SOSAQKQKSA-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, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "416.10962484"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H15F3N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "416.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2C(C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C
(=O)O)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(
C=C5)F)F)C(=O)O)F"
},
{
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 { 998, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "416.10962484"
}
},
count {
heavy-atom 30,
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
}
}
}