PC-Compounds ::= {
{
id {
id cid 54680316
},
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 {
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,
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,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
17,
18,
18,
18,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
29,
29
},
aid2 {
28,
30,
17,
44,
16,
19,
20,
12,
16,
18,
14,
15,
19,
20,
26,
27,
11,
13,
14,
12,
31,
32,
33,
34,
16,
17,
20,
21,
22,
35,
19,
23,
36,
37,
38,
39,
40,
41,
42,
43,
24,
25,
28,
45,
29,
46,
47,
48,
49,
50,
51,
52,
30,
30,
53
},
order {
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 115923, 10, -4 },
{ 116, 10, -1 },
{ 45981, 10, -4 },
{ 63465, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 72641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 6358, 10, -3 },
{ 72641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 6358, 10, -3 },
{ 45981, 10, -4 },
{ 81282, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 89962, 10, -4 },
{ 98602, 10, -4 },
{ 9, 10, 0 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 107282, 10, -4 },
{ 9868, 10, -3 },
{ 10732, 10, -3 },
{ 67517, 10, -4 },
{ 59534, 10, -4 },
{ 7875, 10, -3 },
{ 74732, 10, -4 },
{ 2866, 10, -3 },
{ 77278, 10, -4 },
{ 85249, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 40611, 10, -4 },
{ 98578, 10, -4 },
{ 84643, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 98703, 10, -4 }
},
y {
{ -16325, 10, -4 },
{ 3675, 10, -4 },
{ -2595, 10, -3 },
{ -26296, 10, -4 },
{ -1595, 10, -3 },
{ 1905, 10, -3 },
{ -11158, 10, -4 },
{ -95, 10, -3 },
{ 1905, 10, -3 },
{ -95, 10, -3 },
{ 4397, 10, -4 },
{ -742, 10, -4 },
{ -1095, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -16297, 10, -4 },
{ -1595, 10, -3 },
{ -16192, 10, -4 },
{ -1095, 10, -3 },
{ 1405, 10, -3 },
{ -95, 10, -3 },
{ 1405, 10, -3 },
{ -11225, 10, -4 },
{ -16258, 10, -4 },
{ -1225, 10, -4 },
{ 2905, 10, -3 },
{ 1405, 10, -3 },
{ -11292, 10, -4 },
{ 3742, 10, -4 },
{ -1292, 10, -4 },
{ 9187, 10, -4 },
{ 9094, 10, -4 },
{ -1803, 10, -4 },
{ 5095, 10, -4 },
{ -215, 10, -3 },
{ -20926, 10, -4 },
{ -20956, 10, -4 },
{ 4419, 10, -4 },
{ -405, 10, -3 },
{ -6319, 10, -4 },
{ 1405, 10, -3 },
{ 2025, 10, -3 },
{ 1405, 10, -3 },
{ -2905, 10, -3 },
{ -22458, 10, -4 },
{ 1896, 10, -4 },
{ 2905, 10, -3 },
{ 3525, 10, -3 },
{ 2905, 10, -3 },
{ 8681, 10, -4 },
{ 1095, 10, -3 },
{ 19419, 10, -4 },
{ 9942, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
10,
13,
17,
23,
23,
24,
25,
28,
29
},
aid2 {
14,
19,
13,
14,
17,
19,
24,
25,
28,
29,
30,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 823, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B39000400000000000000000000000000000000003C40
80000000000000810000001F02000800000C2EC1982C3200830002008802255250028200002025
00088801C806C80A60328193319420086086009889071881000E00000020000000000000004000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-[(3-chloro-4-fluoro-phenyl)methyl]-4-hydroxy-2-isopropyl
-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl
-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,
N-dimethyl-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxa
mide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl
-3,5-dioxo-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-N,N-dimethyl-4-
oxidanyl-3,5-bis(oxidanylidene)-2-propan-2-yl-7,8-dihydro-2,6-naphthyridine-1-
carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(3-chloro-4-fluoro-benzyl)-4-hydroxy-2-isopropyl-3,5-dik
eto-N,N-dimethyl-7,8-dihydro-2,6-naphthyridine-1-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H23ClFN3O4/c1-11(2)26-17(20(29)24(3)4)13-7-8-2
5(19(28)16(13)18(27)21(26)30)10-12-5-6-15(23)14(22)9-12/h5-6,9,11,27H,7-8,10H2
,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HFCJYZIWLQSWGP-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 23, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "435.1361121"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H23ClFN3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "435.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl)C(=O)
N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)N1C(=C2CCN(C(=O)C2=C(C1=O)O)CC3=CC(=C(C=C3)F)Cl)C(=O)
N(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 812, 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 "435.1361121"
}
},
count {
heavy-atom 30,
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
}
}
}