PC-Compounds ::= {
{
id {
id cid 69185541
},
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
},
element {
cl,
f,
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,
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,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
26,
26,
27,
28,
28,
31,
31,
31
},
aid2 {
58,
25,
23,
31,
29,
30,
55,
30,
56,
57,
13,
14,
21,
12,
20,
43,
16,
22,
26,
12,
13,
15,
32,
14,
33,
34,
35,
36,
37,
17,
38,
39,
18,
19,
40,
20,
41,
42,
19,
44,
45,
46,
47,
48,
49,
23,
25,
23,
24,
27,
29,
27,
28,
50,
51,
29,
30,
52,
53,
54
},
order {
single,
single,
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,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 15,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 11,
bottom 14,
below 33,
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
},
conformers {
{
x {
{ 46078, 10, -4 },
{ 35498, 10, -4 },
{ 52819, 10, -4 },
{ 70303, 10, -4 },
{ 96799, 10, -4 },
{ 88081, 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 },
{ 65203, 10, -4 },
{ 75202, 10, -4 },
{ 9749, 10, -4 },
{ 44158, 10, -4 },
{ 61479, 10, -4 },
{ 52819, 10, -4 },
{ 61479, 10, -4 },
{ 44158, 10, -4 },
{ 79479, 10, -4 },
{ 52819, 10, -4 },
{ 79479, 10, -4 },
{ 70418, 10, -4 },
{ 8812, 10, -3 },
{ 44158, 10, -4 },
{ 17235, 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 },
{ 59402, 10, -4 },
{ 64056, 10, -4 },
{ 76208, 10, -4 },
{ 81052, 10, -4 },
{ 3923, 10, -4 },
{ 10826, 10, -4 },
{ 84836, 10, -4 },
{ 52819, 10, -4 },
{ 41058, 10, -4 },
{ 38789, 10, -4 },
{ 47258, 10, -4 },
{ 102157, 10, -4 },
{ 56448, 10, -4 },
{ 45709, 10, -4 },
{ 56078, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 71885, 10, -4 },
{ 41885, 10, -4 },
{ 82231, 10, -4 },
{ 6716, 10, -3 },
{ 82126, 10, -4 },
{ 102343, 10, -4 },
{ 51885, 10, -4 },
{ 31246, 10, -4 },
{ 51538, 10, -4 },
{ 48566, 10, -4 },
{ 39906, 10, -4 },
{ 55936, 10, -4 },
{ 41998, 10, -4 },
{ 48566, 10, -4 },
{ 41539, 10, -4 },
{ 39906, 10, -4 },
{ 32937, 10, -4 },
{ 32822, 10, -4 },
{ 31246, 10, -4 },
{ 56885, 10, -4 },
{ 56885, 10, -4 },
{ 51885, 10, -4 },
{ 66885, 10, -4 },
{ 66885, 10, -4 },
{ 56677, 10, -4 },
{ 71885, 10, -4 },
{ 67093, 10, -4 },
{ 72232, 10, -4 },
{ 72127, 10, -4 },
{ 36885, 10, -4 },
{ 54233, 10, -4 },
{ 33036, 10, -4 },
{ 61301, 10, -4 },
{ 59591, 10, -4 },
{ 35833, 10, -4 },
{ 42007, 10, -4 },
{ 54672, 10, -4 },
{ 50687, 10, -4 },
{ 43074, 10, -4 },
{ 43891, 10, -4 },
{ 3592, 10, -3 },
{ 25876, 10, -4 },
{ 35125, 10, -4 },
{ 26844, 10, -4 },
{ 26704, 10, -4 },
{ 34875, 10, -4 },
{ 29125, 10, -4 },
{ 2514, 10, -3 },
{ 53556, 10, -4 },
{ 78085, 10, -4 },
{ 42254, 10, -4 },
{ 33785, 10, -4 },
{ 31516, 10, -4 },
{ 70281, 10, -4 },
{ 105443, 10, -4 },
{ 105443, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
12,
21,
21,
22,
22,
24,
24,
25,
26,
28
},
aid2 {
22,
26,
15,
33,
23,
25,
23,
24,
27,
29,
27,
28,
29
}
}
}
}
}
},
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 { 727, 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 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 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-[(7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-
6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-quinoline-3-carboxylic
acid;hydrate;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-[(7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-
6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-3-quinolinecarboxylic
acid;hydrate;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-[(7aS)-1,2,3,4,4a,5,7,7a-oct
ahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinol
ine-3-carboxylic acid;hydrate;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-[(7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-
6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic
acid;hydrate;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-[(7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-
6-yl]-1-cyclopropyl-6-fluoranyl-8-methoxy-4-oxidanylidene-quinoline-3-carboxyl
ic acid;hydrate;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-[(7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-
6-yl]-1-cyclopropyl-6-fluoro-4-keto-8-methoxy-quinoline-3-carboxylic
acid;hydrate;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.ClH.H2O/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;;/h7,9,11-12,
16,23H,2-6,8,10H2,1H3,(H,27,28);1H;1H2/t11?,16-;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SKZIMSDWAIZNDD-IWCGDFBQSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.1623268"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H27ClFN3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)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 "COC1=C2C(=CC(=C1N3C[C@@H]4C(C3)CCCN4)F)C(=O)C(=CN2C5CC5)C(
=O)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 { 831, 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 "455.1623268"
}
},
count {
heavy-atom 31,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}