PC-Compounds ::= {
{
id {
id cid 71750854
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
isotope {
{
aid 29,
value 13
},
{
aid 50,
value 2
},
{
aid 51,
value 2
},
{
aid 52,
value 2
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
22,
22,
23,
24,
24,
25,
26,
26,
29,
29,
29
},
aid2 {
23,
21,
29,
27,
28,
53,
28,
11,
12,
19,
10,
18,
41,
14,
20,
24,
10,
11,
13,
30,
12,
31,
32,
33,
34,
35,
15,
36,
37,
16,
17,
38,
18,
39,
40,
17,
42,
43,
44,
45,
46,
47,
21,
23,
21,
22,
25,
27,
25,
26,
48,
49,
27,
28,
50,
51,
52
},
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,
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 9,
above 10,
top 13,
bottom 11,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 9,
bottom 12,
below 31,
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
},
conformers {
{
x {
{ 50749, 10, -4 },
{ 68069, 10, -4 },
{ 85553, 10, -4 },
{ 11205, 10, -3 },
{ 103332, 10, -4 },
{ 50749, 10, -4 },
{ 35, 10, -1 },
{ 85669, 10, -4 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 41671, 10, -4 },
{ 49718, 10, -4 },
{ 25, 10, -1 },
{ 85553, 10, -4 },
{ 2, 10, 0 },
{ 80453, 10, -4 },
{ 90453, 10, -4 },
{ 25, 10, -1 },
{ 59409, 10, -4 },
{ 7673, 10, -3 },
{ 68069, 10, -4 },
{ 7673, 10, -3 },
{ 59409, 10, -4 },
{ 9473, 10, -3 },
{ 68069, 10, -4 },
{ 9473, 10, -3 },
{ 85669, 10, -4 },
{ 10337, 10, -3 },
{ 59409, 10, -4 },
{ 31553, 10, -4 },
{ 45005, 10, -4 },
{ 44779, 10, -4 },
{ 36662, 10, -4 },
{ 50379, 10, -4 },
{ 55918, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 9156, 10, -3 },
{ 1525, 10, -3 },
{ 1525, 10, -3 },
{ 381, 10, -2 },
{ 74652, 10, -4 },
{ 79306, 10, -4 },
{ 91459, 10, -4 },
{ 96303, 10, -4 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 100087, 10, -4 },
{ 68069, 10, -4 },
{ 62509, 10, -4 },
{ 5404, 10, -3 },
{ 56309, 10, -4 },
{ 117407, 10, -4 }
},
y {
{ 17832, 10, -4 },
{ -12168, 10, -4 },
{ 28177, 10, -4 },
{ 13106, 10, -4 },
{ 28073, 10, -4 },
{ -2169, 10, -4 },
{ -22808, 10, -4 },
{ -2515, 10, -4 },
{ -5488, 10, -4 },
{ -14148, 10, -4 },
{ 1883, 10, -4 },
{ -12056, 10, -4 },
{ -5488, 10, -4 },
{ -12514, 10, -4 },
{ -14148, 10, -4 },
{ -21116, 10, -4 },
{ -21232, 10, -4 },
{ -22808, 10, -4 },
{ 2831, 10, -4 },
{ 2831, 10, -4 },
{ -2169, 10, -4 },
{ 12832, 10, -4 },
{ 12832, 10, -4 },
{ 2623, 10, -4 },
{ 17832, 10, -4 },
{ 1304, 10, -3 },
{ 18178, 10, -4 },
{ 18073, 10, -4 },
{ -17168, 10, -4 },
{ 2282, 10, -4 },
{ -21018, 10, -4 },
{ 7247, 10, -4 },
{ 5537, 10, -4 },
{ -1822, 10, -3 },
{ -12047, 10, -4 },
{ 618, 10, -4 },
{ -3367, 10, -4 },
{ -10979, 10, -4 },
{ -10163, 10, -4 },
{ -18133, 10, -4 },
{ -28177, 10, -4 },
{ -18929, 10, -4 },
{ -27209, 10, -4 },
{ -2735, 10, -3 },
{ -19179, 10, -4 },
{ -24929, 10, -4 },
{ -28914, 10, -4 },
{ -497, 10, -4 },
{ 24032, 10, -4 },
{ -22538, 10, -4 },
{ -20268, 10, -4 },
{ -11799, 10, -4 },
{ 16227, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
19,
19,
20,
20,
22,
22,
23,
24,
26
},
aid2 {
20,
24,
30,
31,
21,
23,
21,
22,
25,
27,
25,
26,
27
}
}
}
}
}
},
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 { 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 "2021.10.14"
},
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 "2021.10.14"
},
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 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 "2021.10.14"
},
value binary '00000371E07B39000000000000000000000018000001600000003C40
80000000000058810000001F00100800000D2CC1980E32CE83C006008802A4D648008208002520
000088810D4CC80E663ECCF4DB9571A864F011D8F9C79AD9B39E08000100040210001000020008
042000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
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-oxo-8-(trideuterio(113C)methoxy)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 "2021.10.14"
},
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-oxo-8-(trideuterio(113C)methoxy)-3-quinolin
ecarboxylic 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-[(4aS,7aS)-1,2,3,4,4a
,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-4-o
xo-8-(trideuterio(113C)methoxy)quinoline-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-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyri
din-6-yl]-1-cyclopropyl-6-fluoro-4-oxo-8-(trideuterio(113C)methoxy)quinoline-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-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyri
din-6-yl]-1-cyclopropyl-6-fluoranyl-4-oxidanylidene-8-(trideuterio(113C)methox
y)quinoline-3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
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-(trideuterio(113C)methoxy)quinoline-
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/C21H24FN3O4/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)/t11-,16+/m0/s1/i1+1D3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FABPRXSRWADJSP-HVHSUANTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 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 "405.19726949"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H24FN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "405.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C2C(=CC(=C1N3CC4CCCNC4C3)F)C(=O)C(=CN2C5CC5)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2H][13C]([2H])([2H])OC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C
3)F)C(=O)C(=CN2C5CC5)C(=O)O"
},
{
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 { 821, 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 "405.19726949"
}
},
count {
heavy-atom 29,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 4,
covalent-unit 1,
tautomers 1
}
}
}