PC-Compounds ::= {
{
id {
id cid 16097721
},
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
},
element {
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
15,
15,
16,
17,
17,
17,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28
},
aid2 {
5,
6,
8,
22,
29,
16,
42,
14,
11,
14,
17,
13,
21,
18,
24,
11,
12,
13,
30,
31,
14,
16,
15,
18,
20,
18,
19,
32,
33,
25,
26,
23,
34,
35,
36,
37,
38,
39,
40,
24,
41,
43,
27,
44,
28,
45,
29,
46,
29,
47
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 38, 10, -1 },
{ 100619, 10, -4 },
{ 4666, 10, -3 },
{ 67889, 10, -4 },
{ 43, 10, -1 },
{ 33, 10, -1 },
{ 70619, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 64783, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 64783, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 80619, 10, -4 },
{ 38, 10, -1 },
{ 85619, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 2934, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 80619, 10, -4 },
{ 95619, 10, -4 },
{ 85619, 10, -4 },
{ 100619, 10, -4 },
{ 95619, 10, -4 },
{ 70157, 10, -4 },
{ 62272, 10, -4 },
{ 79542, 10, -4 },
{ 86445, 10, -4 },
{ 29132, 10, -4 },
{ 58421, 10, -4 },
{ 6069, 10, -3 },
{ 52221, 10, -4 },
{ 3244, 10, -3 },
{ 2397, 10, -3 },
{ 2624, 10, -3 },
{ 14643, 10, -4 },
{ 41291, 10, -4 },
{ 14643, 10, -4 },
{ 74419, 10, -4 },
{ 98719, 10, -4 },
{ 82519, 10, -4 },
{ 106819, 10, -4 }
},
y {
{ 1923, 10, -3 },
{ 2887, 10, -3 },
{ -2577, 10, -3 },
{ -23323, 10, -4 },
{ 2789, 10, -3 },
{ 10569, 10, -4 },
{ -5771, 10, -4 },
{ 1423, 10, -3 },
{ -16117, 10, -4 },
{ -771, 10, -4 },
{ 2277, 10, -4 },
{ -1077, 10, -3 },
{ 4229, 10, -4 },
{ -13818, 10, -4 },
{ -771, 10, -4 },
{ -1577, 10, -3 },
{ -5771, 10, -4 },
{ -1077, 10, -3 },
{ 289, 10, -3 },
{ 4576, 10, -4 },
{ 1923, 10, -3 },
{ 2423, 10, -3 },
{ -562, 10, -4 },
{ -10979, 10, -4 },
{ 1155, 10, -3 },
{ 289, 10, -3 },
{ 2021, 10, -3 },
{ 1155, 10, -3 },
{ 2021, 10, -3 },
{ 5369, 10, -4 },
{ 7946, 10, -4 },
{ -11876, 10, -4 },
{ -7891, 10, -4 },
{ 10776, 10, -4 },
{ 1386, 10, -3 },
{ 2233, 10, -3 },
{ 24599, 10, -4 },
{ 29599, 10, -4 },
{ 2733, 10, -3 },
{ 1886, 10, -3 },
{ 2558, 10, -4 },
{ -2887, 10, -3 },
{ -14099, 10, -4 },
{ 1155, 10, -3 },
{ -248, 10, -3 },
{ 2558, 10, -3 },
{ 1155, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
12,
13,
15,
15,
16,
19,
19,
20,
23,
25,
26,
27,
28
},
aid2 {
18,
24,
12,
13,
16,
15,
18,
20,
18,
25,
26,
23,
24,
27,
28,
29,
29
}
}
}
}
}
},
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 { 722, 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 7
},
{
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 1
},
{
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 '00000371E07B39004000000000000000000000000001600000003C60
80000000000058B1F400001F04004800000C0CC19E0CBEC6F3081202A803357754748280203562
2008D8213D6CD80A26F6D2D5D384754866E611D8D907BCC8F08EC8400340041A10009080068008
342000000000000000'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 "N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3
,4-g]quinolin-5-yl]-N-methyl-methanesulfonamide"
},
{
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 "N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3
,4-g]quinolin-5-yl]-N-methylmethanesulfonamide"
},
{
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 "N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H
-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide"
},
{
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 "N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3
,4-g]quinolin-5-yl]-N-methylmethanesulfonamide"
},
{
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 "N-[7-[(4-fluorophenyl)methyl]-9-oxidanyl-8-oxidanylidene-6
H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-methanesulfonamide"
},
{
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 "N-[7-(4-fluorobenzyl)-9-hydroxy-8-keto-6H-pyrrolo[3,4-g]qu
inolin-5-yl]-N-methyl-methanesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(1
4)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RJWBOLLTMJMYNV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 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 "415.10020540"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H18FN3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "415.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1=C2CN(C(=O)C2=C(C3=C1C=CC=N3)O)CC4=CC=C(C=C4)F)S(=O)(
=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1=C2CN(C(=O)C2=C(C3=C1C=CC=N3)O)CC4=CC=C(C=C4)F)S(=O)(
=O)C"
},
{
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 { 992, 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 "415.10020540"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}