PC-Compounds ::= {
{
id {
id cid 60159041
},
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
},
element {
f,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
21,
23,
23,
24,
24,
25,
26,
27,
27,
27,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
30,
12,
15,
16,
21,
18,
22,
27,
22,
28,
11,
18,
19,
25,
28,
52,
28,
29,
56,
12,
13,
35,
16,
36,
14,
37,
38,
15,
39,
40,
17,
41,
42,
43,
22,
44,
45,
20,
46,
47,
48,
21,
23,
24,
25,
49,
26,
50,
26,
51,
53,
54,
55,
30,
31,
32,
33,
57,
34,
58,
34,
59,
60
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 13,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 16,
bottom 11,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 17,
bottom 14,
below 41,
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,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 140821, 10, -4 },
{ 63701, 10, -4 },
{ 89712, 10, -4 },
{ 93539, 10, -4 },
{ 2868, 10, -3 },
{ 37282, 10, -4 },
{ 132142, 10, -4 },
{ 79712, 10, -4 },
{ 123424, 10, -4 },
{ 140744, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 63701, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 79712, 10, -4 },
{ 46, 10, -1 },
{ 89712, 10, -4 },
{ 75885, 10, -4 },
{ 96783, 10, -4 },
{ 96783, 10, -4 },
{ 3732, 10, -3 },
{ 105722, 10, -4 },
{ 105722, 10, -4 },
{ 114783, 10, -4 },
{ 114783, 10, -4 },
{ 2, 10, 0 },
{ 132103, 10, -4 },
{ 149424, 10, -4 },
{ 149462, 10, -4 },
{ 158065, 10, -4 },
{ 158142, 10, -4 },
{ 166744, 10, -4 },
{ 166783, 10, -4 },
{ 71596, 10, -4 },
{ 71596, 10, -4 },
{ 67747, 10, -4 },
{ 59765, 10, -4 },
{ 5255, 10, -3 },
{ 48532, 10, -4 },
{ 54677, 10, -4 },
{ 74343, 10, -4 },
{ 81317, 10, -4 },
{ 42033, 10, -4 },
{ 50003, 10, -4 },
{ 81613, 10, -4 },
{ 73512, 10, -4 },
{ 70157, 10, -4 },
{ 105651, 10, -4 },
{ 105651, 10, -4 },
{ 12014, 10, -3 },
{ 1234, 10, -2 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 14072, 10, -3 },
{ 158041, 10, -4 },
{ 158166, 10, -4 },
{ 172102, 10, -4 },
{ 172164, 10, -4 }
},
y {
{ -14311, 10, -4 },
{ -14966, 10, -4 },
{ -1669, 10, -3 },
{ 1669, 10, -3 },
{ -14928, 10, -4 },
{ 106, 10, -4 },
{ -9344, 10, -4 },
{ 7452, 10, -4 },
{ 5622, 10, -4 },
{ 5689, 10, -4 },
{ 381, 10, -4 },
{ -9619, 10, -4 },
{ 5727, 10, -4 },
{ 589, 10, -4 },
{ -9828, 10, -4 },
{ -1669, 10, -3 },
{ -14861, 10, -4 },
{ 7452, 10, -4 },
{ 1669, 10, -3 },
{ 381, 10, -4 },
{ -9619, 10, -4 },
{ -9894, 10, -4 },
{ 5727, 10, -4 },
{ -14966, 10, -4 },
{ 589, 10, -4 },
{ -9828, 10, -4 },
{ -9961, 10, -4 },
{ 656, 10, -4 },
{ 722, 10, -4 },
{ -9278, 10, -4 },
{ 5756, 10, -4 },
{ -14244, 10, -4 },
{ 789, 10, -4 },
{ -9211, 10, -4 },
{ 8816, 10, -4 },
{ -18055, 10, -4 },
{ 10425, 10, -4 },
{ 10517, 10, -4 },
{ 6426, 10, -4 },
{ -472, 10, -4 },
{ -16027, 10, -4 },
{ -1979, 10, -3 },
{ -22679, 10, -4 },
{ -19626, 10, -4 },
{ -19595, 10, -4 },
{ 19063, 10, -4 },
{ 22418, 10, -4 },
{ 14318, 10, -4 },
{ 11927, 10, -4 },
{ -21166, 10, -4 },
{ -12948, 10, -4 },
{ 11822, 10, -4 },
{ -458, 10, -3 },
{ -6882, 10, -4 },
{ -15342, 10, -4 },
{ 11889, 10, -4 },
{ 11956, 10, -4 },
{ -20444, 10, -4 },
{ 391, 10, -3 },
{ -1229, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
15,
20,
20,
21,
23,
24,
25,
29,
29,
30,
31,
32,
33
},
aid2 {
35,
36,
17,
21,
23,
24,
25,
26,
26,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 754, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 5
},
{
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 '00000371E07B39000000000000000000000000000000000000003460
80000000160000014000001F00100000000C3CE1980E33CE83C00400880225D258008208002522
000888010E6CC88F2636C4B59B873968EFF613DAE9A7BCC8A08E00400040000800000080008000
100000000000000000'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 "methyl
2-[(2R,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,1
2,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate"
},
{
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 "2-[(2R,4aS,12aR)-8-[[(2-fluoroanilino)-oxomethyl]amino]-5-
methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acet
ic acid methyl ester"
},
{
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 "methyl
2-[(2R,4aS,12aR)-8-[(2-fluorophenyl)carbam
oylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][
1,5]benzoxazocin-2-yl]acetate"
},
{
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 "methyl
2-[(2R,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,1
2,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate"
},
{
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 "methyl
2-[(2R,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxidanylidene-
2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]ethanoate"
},
{
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 "2-[(2R,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-6-keto
-5-methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic
acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H26FN3O6/c1-28-19-9-8-15(12-22(29)32-2)34-21(1
9)13-33-20-10-7-14(11-16(20)23(28)30)26-24(31)27-18-6-4-3-5-17(18)25/h3-7,10-1
1,15,19,21H,8-9,12-13H2,1-2H3,(H2,26,27,31)/t15-,19+,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PNPHUJMVPAWXSV-JJXUHFIVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 22, 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 "471.18056372"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H26FN3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2CCC(OC2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O
)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC
=CC=C4F)CC(=O)OC"
},
{
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 { 106, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.18056372"
}
},
count {
heavy-atom 34,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}