PC-Compounds ::= {
{
id {
id cid 68477070
},
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,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
element {
cl,
f,
o,
o,
o,
o,
o,
o,
n,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
25,
26,
26,
27,
27,
28,
29,
29,
32,
32,
32,
33,
33,
33,
33
},
aid2 {
63,
25,
24,
32,
30,
31,
58,
31,
34,
62,
34,
14,
15,
22,
13,
19,
46,
17,
23,
27,
13,
14,
16,
35,
15,
36,
37,
38,
39,
40,
18,
41,
42,
20,
21,
43,
19,
44,
45,
47,
48,
21,
49,
50,
51,
52,
24,
25,
24,
26,
28,
28,
30,
29,
53,
54,
30,
31,
55,
56,
57,
34,
59,
60,
61
},
order {
single,
single,
single,
single,
double,
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 16,
bottom 14,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 12,
bottom 15,
below 36,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 46078, 10, -4 },
{ 35498, 10, -4 },
{ 52819, 10, -4 },
{ 70303, 10, -4 },
{ 96799, 10, -4 },
{ 88081, 10, -4 },
{ 59739, 10, -4 },
{ 51078, 10, -4 },
{ 35498, 10, -4 },
{ 1975, 10, -3 },
{ 70418, 10, -4 },
{ 1975, 10, -3 },
{ 2475, 10, -3 },
{ 2642, 10, -3 },
{ 34468, 10, -4 },
{ 9749, 10, -4 },
{ 70303, 10, -4 },
{ 4749, 10, -4 },
{ 9749, 10, -4 },
{ 65203, 10, -4 },
{ 75202, 10, -4 },
{ 44158, 10, -4 },
{ 61479, 10, -4 },
{ 52819, 10, -4 },
{ 44158, 10, -4 },
{ 61479, 10, -4 },
{ 79479, 10, -4 },
{ 52819, 10, -4 },
{ 79479, 10, -4 },
{ 70418, 10, -4 },
{ 8812, 10, -3 },
{ 44158, 10, -4 },
{ 42418, 10, -4 },
{ 51078, 10, -4 },
{ 16302, 10, -4 },
{ 29755, 10, -4 },
{ 29528, 10, -4 },
{ 21412, 10, -4 },
{ 35128, 10, -4 },
{ 40668, 10, -4 },
{ 10826, 10, -4 },
{ 3923, 10, -4 },
{ 7631, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 22849, 10, -4 },
{ 3923, 10, -4 },
{ 10826, 10, -4 },
{ 59402, 10, -4 },
{ 64056, 10, -4 },
{ 76208, 10, -4 },
{ 81052, 10, -4 },
{ 84836, 10, -4 },
{ 52819, 10, -4 },
{ 41058, 10, -4 },
{ 38789, 10, -4 },
{ 47258, 10, -4 },
{ 102157, 10, -4 },
{ 45518, 10, -4 },
{ 37049, 10, -4 },
{ 39318, 10, -4 },
{ 65108, 10, -4 },
{ 56078, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 71873, 10, -4 },
{ 41873, 10, -4 },
{ 82219, 10, -4 },
{ 67148, 10, -4 },
{ 82115, 10, -4 },
{ 117322, 10, -4 },
{ 102322, 10, -4 },
{ 51873, 10, -4 },
{ 31234, 10, -4 },
{ 51527, 10, -4 },
{ 48554, 10, -4 },
{ 39894, 10, -4 },
{ 55925, 10, -4 },
{ 41986, 10, -4 },
{ 48554, 10, -4 },
{ 41528, 10, -4 },
{ 39894, 10, -4 },
{ 31234, 10, -4 },
{ 32926, 10, -4 },
{ 3281, 10, -3 },
{ 56873, 10, -4 },
{ 56873, 10, -4 },
{ 51873, 10, -4 },
{ 66873, 10, -4 },
{ 66873, 10, -4 },
{ 56665, 10, -4 },
{ 71873, 10, -4 },
{ 67082, 10, -4 },
{ 7222, 10, -3 },
{ 72115, 10, -4 },
{ 36873, 10, -4 },
{ 117322, 10, -4 },
{ 112322, 10, -4 },
{ 56324, 10, -4 },
{ 33024, 10, -4 },
{ 6129, 10, -3 },
{ 59579, 10, -4 },
{ 35822, 10, -4 },
{ 41995, 10, -4 },
{ 5466, 10, -3 },
{ 50675, 10, -4 },
{ 43063, 10, -4 },
{ 4388, 10, -3 },
{ 35909, 10, -4 },
{ 25865, 10, -4 },
{ 29113, 10, -4 },
{ 25128, 10, -4 },
{ 35113, 10, -4 },
{ 26833, 10, -4 },
{ 26692, 10, -4 },
{ 34863, 10, -4 },
{ 53545, 10, -4 },
{ 78073, 10, -4 },
{ 42243, 10, -4 },
{ 33773, 10, -4 },
{ 31504, 10, -4 },
{ 70269, 10, -4 },
{ 122691, 10, -4 },
{ 120422, 10, -4 },
{ 111953, 10, -4 },
{ 114222, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
13,
22,
22,
23,
23,
25,
26,
26,
27,
29
},
aid2 {
23,
27,
35,
36,
24,
25,
24,
26,
28,
28,
30,
29,
30
}
}
}
}
}
},
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 { 758, 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 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
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 4
},
{
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 '00000371E07B39000400000000000000000018000001600000003C40
80000000000058810000001F00100800000D2CC1980E32CE83C006008802A4D648008208002520
000088810D4CC80E663ECCF4DB9571A864F011D8F9C79AD9B39E08000100040210001000020008
042000000000000000'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 "7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyri
din-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic
acid;acetic acid;hydrochloride"
},
{
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 "7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyri
din-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-3-quinolinecarboxylic
acid;acetic acid;hydrochloride"
},
{
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 "7-[(4aS,7aS)-1,2,3,4,4a
,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-m
ethoxy-4-oxoquinoline-3-carboxylic acid;acetic acid;hydrochloride"
},
{
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 "7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyri
din-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic
acid;acetic acid;hydrochloride"
},
{
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 "7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyri
din-6-yl]-1-cyclopropyl-6-fluoranyl-8-methoxy-4-oxidanylidene-quinoline-3-carb
oxylic acid;ethanoic acid;hydrochloride"
},
{
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 "7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyri
din-6-yl]-1-cyclopropyl-6-fluoro-4-keto-8-methoxy-quinoline-3-carboxylic
acid;acetic acid;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H24FN3O4.C2H4O2.ClH/c1-29-20-17-13(19(26)14(21
(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;1-2(3)4;/h
7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H3,(H,3,4);1H/t11-,16+;;/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XBMIODPUPYEPJY-WJMOHVQJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "497.1728915"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29ClFN3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "497.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)O.COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C
(=O)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)O.COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=
CN2C5CC5)C(=O)O.Cl"
},
{
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 { 119, 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 "497.1728915"
}
},
count {
heavy-atom 34,
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 3,
tautomers -1
}
}
}