PC-Compounds ::= {
{
id {
id cid 68482274
},
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,
64
},
element {
cl,
cl,
cl,
f,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
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 {
62,
63,
64,
25,
24,
32,
30,
31,
57,
31,
14,
15,
22,
13,
19,
45,
17,
23,
27,
13,
14,
16,
34,
15,
35,
36,
37,
38,
39,
18,
40,
41,
20,
21,
42,
19,
43,
44,
46,
47,
21,
48,
49,
50,
51,
24,
25,
24,
26,
28,
28,
30,
29,
52,
53,
30,
31,
54,
55,
56,
58,
59,
60,
61
},
order {
single,
single,
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,
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 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 12,
bottom 15,
below 35,
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,
64
},
conformers {
{
x {
{ 76929, 10, -4 },
{ 76929, 10, -4 },
{ 76929, 10, -4 },
{ 66349, 10, -4 },
{ 83669, 10, -4 },
{ 101153, 10, -4 },
{ 12765, 10, -3 },
{ 118932, 10, -4 },
{ 66349, 10, -4 },
{ 506, 10, -2 },
{ 101269, 10, -4 },
{ 506, 10, -2 },
{ 556, 10, -2 },
{ 57271, 10, -4 },
{ 65318, 10, -4 },
{ 406, 10, -2 },
{ 101153, 10, -4 },
{ 356, 10, -2 },
{ 406, 10, -2 },
{ 96053, 10, -4 },
{ 106053, 10, -4 },
{ 75009, 10, -4 },
{ 9233, 10, -3 },
{ 83669, 10, -4 },
{ 75009, 10, -4 },
{ 9233, 10, -3 },
{ 11033, 10, -3 },
{ 83669, 10, -4 },
{ 11033, 10, -3 },
{ 101269, 10, -4 },
{ 11897, 10, -3 },
{ 75009, 10, -4 },
{ 5369, 10, -4 },
{ 47153, 10, -4 },
{ 60605, 10, -4 },
{ 60379, 10, -4 },
{ 52262, 10, -4 },
{ 65979, 10, -4 },
{ 71518, 10, -4 },
{ 41677, 10, -4 },
{ 34774, 10, -4 },
{ 95183, 10, -4 },
{ 3085, 10, -3 },
{ 3085, 10, -3 },
{ 537, 10, -2 },
{ 34774, 10, -4 },
{ 41677, 10, -4 },
{ 90252, 10, -4 },
{ 94906, 10, -4 },
{ 107059, 10, -4 },
{ 111903, 10, -4 },
{ 115687, 10, -4 },
{ 83669, 10, -4 },
{ 71909, 10, -4 },
{ 6964, 10, -3 },
{ 78109, 10, -4 },
{ 133007, 10, -4 },
{ 10739, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 8469, 10, -4 },
{ 86929, 10, -4 },
{ 86929, 10, -4 },
{ 86929, 10, -4 }
},
y {
{ 5028, 10, -3 },
{ 2514, 10, -3 },
{ 0, 10, 0 },
{ 122165, 10, -4 },
{ 92165, 10, -4 },
{ 132511, 10, -4 },
{ 117439, 10, -4 },
{ 132406, 10, -4 },
{ 102165, 10, -4 },
{ 81525, 10, -4 },
{ 101818, 10, -4 },
{ 98846, 10, -4 },
{ 90185, 10, -4 },
{ 106216, 10, -4 },
{ 92277, 10, -4 },
{ 98846, 10, -4 },
{ 91819, 10, -4 },
{ 90185, 10, -4 },
{ 81525, 10, -4 },
{ 83217, 10, -4 },
{ 83101, 10, -4 },
{ 107165, 10, -4 },
{ 107165, 10, -4 },
{ 102165, 10, -4 },
{ 117165, 10, -4 },
{ 117165, 10, -4 },
{ 106956, 10, -4 },
{ 122165, 10, -4 },
{ 117373, 10, -4 },
{ 122511, 10, -4 },
{ 122406, 10, -4 },
{ 87165, 10, -4 },
{ 66255, 10, -4 },
{ 106615, 10, -4 },
{ 83315, 10, -4 },
{ 111581, 10, -4 },
{ 10987, 10, -3 },
{ 86113, 10, -4 },
{ 92286, 10, -4 },
{ 104951, 10, -4 },
{ 100966, 10, -4 },
{ 93492, 10, -4 },
{ 94171, 10, -4 },
{ 862, 10, -2 },
{ 76156, 10, -4 },
{ 79404, 10, -4 },
{ 75419, 10, -4 },
{ 85404, 10, -4 },
{ 77124, 10, -4 },
{ 76983, 10, -4 },
{ 85154, 10, -4 },
{ 103836, 10, -4 },
{ 128365, 10, -4 },
{ 92534, 10, -4 },
{ 84065, 10, -4 },
{ 81795, 10, -4 },
{ 12056, 10, -3 },
{ 69355, 10, -4 },
{ 63155, 10, -4 },
{ 71625, 10, -4 },
{ 60886, 10, -4 },
{ 5028, 10, -3 },
{ 2514, 10, -3 },
{ 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,
34,
35,
24,
25,
24,
26,
28,
28,
30,
29,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 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 5
},
{
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 '00000371E07B39000600000000000000000018000001600000003C40
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;methane;trihydrochloride"
},
{
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;methane;trihydrochloride"
},
{
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;methane;trihydrochloride"
},
{
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;methane;trihydrochloride"
},
{
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;methane;trihydrochloride"
},
{
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;methane;trihydrochloride"
},
{
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.CH4.3ClH/c1-29-20-17-13(19(26)14(21(2
7)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);1H4;3*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 "SVOUFSWKZPRPGI-CVUDAUCVSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "525.136418"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H31Cl3FN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "526.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C.COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O.
Cl.Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C.COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5C
C5)C(=O)O.Cl.Cl.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 { 821, 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 "525.136418"
}
},
count {
heavy-atom 33,
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 5,
tautomers -1
}
}
}