PC-Compounds ::= {
{
id {
id cid 70457864
},
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
},
element {
f,
f,
f,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22,
23,
23,
24,
24
},
aid2 {
11,
16,
25,
21,
26,
42,
26,
10,
13,
14,
17,
19,
20,
23,
24,
41,
11,
12,
27,
12,
28,
29,
30,
15,
16,
18,
31,
21,
22,
17,
25,
21,
26,
23,
32,
33,
24,
34,
35,
25,
36,
37,
38,
39,
40
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 11,
bottom 12,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 12,
bottom 10,
below 28,
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
},
conformers {
{
x {
{ 6428, 10, -3 },
{ 60456, 10, -4 },
{ 42639, 10, -4 },
{ 7794, 10, -3 },
{ 103921, 10, -4 },
{ 95261, 10, -4 },
{ 7794, 10, -3 },
{ 42639, 10, -4 },
{ 25357, 10, -4 },
{ 7794, 10, -3 },
{ 7294, 10, -3 },
{ 8294, 10, -3 },
{ 6928, 10, -3 },
{ 86601, 10, -4 },
{ 6928, 10, -3 },
{ 60341, 10, -4 },
{ 5128, 10, -3 },
{ 86601, 10, -4 },
{ 3396, 10, -3 },
{ 42678, 10, -4 },
{ 7794, 10, -3 },
{ 60341, 10, -4 },
{ 25319, 10, -4 },
{ 34037, 10, -4 },
{ 5128, 10, -3 },
{ 95261, 10, -4 },
{ 83929, 10, -4 },
{ 74545, 10, -4 },
{ 84017, 10, -4 },
{ 88767, 10, -4 },
{ 9197, 10, -3 },
{ 37927, 10, -4 },
{ 29956, 10, -4 },
{ 44821, 10, -4 },
{ 48779, 10, -4 },
{ 60412, 10, -4 },
{ 23176, 10, -4 },
{ 19217, 10, -4 },
{ 3007, 10, -3 },
{ 3804, 10, -3 },
{ 2, 10, 0 },
{ 109291, 10, -4 }
},
y {
{ -2683, 10, -3 },
{ -13516, 10, -4 },
{ 17072, 10, -4 },
{ 2683, 10, -3 },
{ 1183, 10, -3 },
{ 2683, 10, -3 },
{ -317, 10, -3 },
{ -3411, 10, -4 },
{ -13478, 10, -4 },
{ -1317, 10, -3 },
{ -2183, 10, -3 },
{ -2183, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ 1183, 10, -3 },
{ -3516, 10, -4 },
{ 1622, 10, -4 },
{ 1183, 10, -3 },
{ 1555, 10, -4 },
{ -13411, 10, -4 },
{ 1683, 10, -3 },
{ 17177, 10, -4 },
{ -3478, 10, -4 },
{ -18445, 10, -4 },
{ 12038, 10, -4 },
{ 1683, 10, -3 },
{ -11565, 10, -4 },
{ -27819, 10, -4 },
{ -27936, 10, -4 },
{ -1971, 10, -3 },
{ -127, 10, -3 },
{ 632, 10, -3 },
{ 6289, 10, -4 },
{ -19229, 10, -4 },
{ -12311, 10, -4 },
{ 23376, 10, -4 },
{ 234, 10, -3 },
{ -4578, 10, -4 },
{ -23209, 10, -4 },
{ -23179, 10, -4 },
{ -16599, 10, -4 },
{ 1493, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
10,
11,
13,
13,
14,
15,
15,
16,
17,
18,
22
},
aid2 {
13,
14,
7,
1,
15,
16,
18,
21,
22,
17,
25,
21,
25
}
}
}
}
}
},
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 { 64, 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 9
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B31800000000000000000000018000000000000003C40
80000000000000810000001F00100800000C2CC1980C30C883C002008802A4D648008200002500
000088810844C808643EC8D4D194618864B000C8D9C798D9A39E08000000040200001000000008
040000000000000000'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 "6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-piper
azin-1-yl-quinoline-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 "2021.05.07"
},
value sval "6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-(1-pi
perazinyl)-3-quinolinecarboxylic 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 "6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]
-4-oxo-7-piperazin-1-ylquinoline-3-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 "6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-7-piper
azin-1-ylquinoline-3-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 "6,8-bis(fluoranyl)-1-[(1R,2S)-2-fluoranylcyclopropyl]-4-ox
idanylidene-7-piperazin-1-yl-quinoline-3-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 "6,8-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-keto-7-pipe
razino-quinoline-3-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/C17H16F3N3O3/c18-10-6-12(10)23-7-9(17(25)26)16(24
)8-5-11(19)15(13(20)14(8)23)22-3-1-21-2-4-22/h5,7,10,12,21H,1-4,6H2,(H,25,26)/
t10-,12+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BIDNAJXICQKXBI-CMPLNLGQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -9, 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 "367.11437587"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H16F3N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCN1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CCN1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)[C@@H]4C[C@@H]
4F)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 729, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.11437587"
}
},
count {
heavy-atom 26,
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
}
}
}