PC-Compounds ::= {
{
id {
id cid 54698642
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
19,
19,
19,
20,
20,
20,
21,
23,
23,
23,
24,
24,
24,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
31,
31
},
aid2 {
30,
32,
18,
46,
17,
22,
25,
12,
14,
15,
13,
17,
20,
10,
22,
24,
21,
25,
29,
47,
13,
19,
33,
34,
35,
17,
18,
16,
21,
18,
22,
36,
37,
38,
23,
39,
40,
25,
41,
42,
43,
26,
44,
45,
27,
28,
30,
48,
31,
49,
50,
51,
52,
32,
32,
53
},
order {
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 7,
top 19,
bottom 13,
below 33,
parity counterclockwise,
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 {
{ 2, 10, 0 },
{ 26107, 10, -4 },
{ 88034, 10, -4 },
{ 109258, 10, -4 },
{ 66809, 10, -4 },
{ 89189, 10, -4 },
{ 93034, 10, -4 },
{ 113307, 10, -4 },
{ 6276, 10, -3 },
{ 65979, 10, -4 },
{ 72779, 10, -4 },
{ 99883, 10, -4 },
{ 110088, 10, -4 },
{ 96124, 10, -4 },
{ 83034, 10, -4 },
{ 79943, 10, -4 },
{ 106278, 10, -4 },
{ 88034, 10, -4 },
{ 96683, 10, -4 },
{ 123081, 10, -4 },
{ 76184, 10, -4 },
{ 69789, 10, -4 },
{ 1298, 10, -2 },
{ 52987, 10, -4 },
{ 79384, 10, -4 },
{ 46267, 10, -4 },
{ 36493, 10, -4 },
{ 4932, 10, -3 },
{ 75979, 10, -4 },
{ 29773, 10, -4 },
{ 426, 10, -2 },
{ 32827, 10, -4 },
{ 93802, 10, -4 },
{ 110273, 10, -4 },
{ 116226, 10, -4 },
{ 90809, 10, -4 },
{ 94699, 10, -4 },
{ 102557, 10, -4 },
{ 128326, 10, -4 },
{ 120736, 10, -4 },
{ 125209, 10, -4 },
{ 133967, 10, -4 },
{ 134392, 10, -4 },
{ 55331, 10, -4 },
{ 47741, 10, -4 },
{ 93403, 10, -4 },
{ 667, 10, -2 },
{ 346, 10, -2 },
{ 5538, 10, -3 },
{ 70105, 10, -4 },
{ 77963, 10, -4 },
{ 81853, 10, -4 },
{ 44493, 10, -4 }
},
y {
{ -1407, 10, -4 },
{ -20452, 10, -4 },
{ 28296, 10, -4 },
{ 24287, 10, -4 },
{ 24287, 10, -4 },
{ -1638, 10, -3 },
{ 2908, 10, -4 },
{ 7054, 10, -4 },
{ 7054, 10, -4 },
{ -2852, 10, -4 },
{ -21922, 10, -4 },
{ -494, 10, -3 },
{ -2852, 10, -4 },
{ 12418, 10, -4 },
{ 2908, 10, -4 },
{ 12418, 10, -4 },
{ 14741, 10, -4 },
{ 18296, 10, -4 },
{ -14414, 10, -4 },
{ 9171, 10, -4 },
{ -494, 10, -3 },
{ 14741, 10, -4 },
{ 1765, 10, -4 },
{ 9171, 10, -4 },
{ -14414, 10, -4 },
{ 1765, 10, -4 },
{ 3882, 10, -4 },
{ -7757, 10, -4 },
{ -31396, 10, -4 },
{ -3524, 10, -4 },
{ -15163, 10, -4 },
{ -13046, 10, -4 },
{ -6147, 10, -4 },
{ -905, 10, -3 },
{ -3731, 10, -4 },
{ -1243, 10, -3 },
{ -20288, 10, -4 },
{ -16398, 10, -4 },
{ 12477, 10, -4 },
{ 1491, 10, -3 },
{ -2401, 10, -4 },
{ -2826, 10, -4 },
{ 5932, 10, -4 },
{ 1491, 10, -3 },
{ 12477, 10, -4 },
{ 31396, 10, -4 },
{ -20703, 10, -4 },
{ 9786, 10, -4 },
{ -907, 10, -3 },
{ -3338, 10, -3 },
{ -3727, 10, -3 },
{ -29412, 10, -4 },
{ -21067, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
9,
10,
12,
14,
15,
15,
16,
16,
26,
26,
27,
28,
30,
31
},
aid2 {
14,
15,
10,
22,
21,
19,
18,
16,
21,
18,
22,
27,
28,
30,
31,
32,
32
}
}
}
}
}
},
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 { 828, 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 6
},
{
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 '00000371E07BB9000400000000000000000000000001600000003C40
8000000000005801C000001F02180800000C2EC19E2C328693CC1200A803257254049280202765
201AD8A1AD4ED80A667ED3D7B39471C866AE18D8D9479C9F02DE00000020000000000000004000
000000000000000000'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 "(13S)-5-[(3-chloro-4-fluoro-phenyl)methyl]-11-ethyl-8-hydr
oxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),
3,8-triene-3-carboxamide"
},
{
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 "(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydro
xy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3
,8-triene-3-carboxamide"
},
{
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 "(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-
8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide"
},
{
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 "(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydro
xy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3
,8-triene-3-carboxamide"
},
{
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 "(13S)-5-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-11-ethyl-
N,13-dimethyl-8-oxidanyl-6,10-bis(oxidanylidene)-1,4,5,11-tetrazatricyclo[7.4.
0.02,7]trideca-2(7),3,8-triene-3-carboxamide"
},
{
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 "(13S)-5-(3-chloro-4-fluoro-benzyl)-11-ethyl-8-hydroxy-6,10
-diketo-N,13-dimethyl-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-tri
ene-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H21ClFN5O4/c1-4-26-8-10(2)28-16-14(18(29)17(28
)21(26)32)20(31)27(25-15(16)19(30)24-3)9-11-5-6-13(23)12(22)7-11/h5-7,10,29H,4
,8-9H2,1-3H3,(H,24,30)/t10-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JSRREMIKIHJGAA-JTQLQIEISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 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 "461.1266100"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H21ClFN5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "461.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1CC(N2C3=C(C(=C2C1=O)O)C(=O)N(N=C3C(=O)NC)CC4=CC(=C(C=C
4)F)Cl)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1C[C@@H](N2C3=C(C(=C2C1=O)O)C(=O)N(N=C3C(=O)NC)CC4=CC(=
C(C=C4)F)Cl)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 { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "461.1266100"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}