PC-Compounds ::= {
{
id {
id cid 10077130
},
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,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
element {
f,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
20,
20,
21,
21,
21,
22,
22,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36
},
aid2 {
34,
16,
19,
19,
23,
26,
23,
17,
23,
56,
24,
28,
9,
11,
14,
37,
13,
15,
38,
11,
12,
16,
39,
20,
40,
13,
19,
41,
42,
43,
18,
44,
45,
17,
46,
47,
21,
48,
18,
49,
50,
51,
22,
52,
53,
54,
55,
24,
57,
25,
27,
58,
30,
59,
60,
29,
61,
29,
62,
31,
63,
64,
65,
32,
33,
34,
66,
35,
67,
36,
36,
68,
69
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 14,
bottom 11,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 15,
bottom 13,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 12,
bottom 16,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 10,
bottom 20,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 13,
bottom 19,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 10,
bottom 21,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 15,
bottom 18,
below 49,
parity clockwise,
type tetrahedral
},
planar {
left 20,
ltop 11,
lbottom 52,
right 22,
rtop 57,
rbottom 24,
parity opposite,
type planar
}
},
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,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 98602, 10, -4 },
{ 113901, 10, -4 },
{ 111171, 10, -4 },
{ 3732, 10, -3 },
{ 45923, 10, -4 },
{ 54641, 10, -4 },
{ 72622, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 98602, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 89942, 10, -4 },
{ 72342, 10, -4 },
{ 72342, 10, -4 },
{ 108064, 10, -4 },
{ 63282, 10, -4 },
{ 63282, 10, -4 },
{ 108064, 10, -4 },
{ 89942, 10, -4 },
{ 111171, 10, -4 },
{ 81282, 10, -4 },
{ 45961, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 28641, 10, -4 },
{ 89942, 10, -4 },
{ 72622, 10, -4 },
{ 81282, 10, -4 },
{ 2, 10, 0 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 72622, 10, -4 },
{ 89942, 10, -4 },
{ 72622, 10, -4 },
{ 81282, 10, -4 },
{ 81347, 10, -4 },
{ 81347, 10, -4 },
{ 99502, 10, -4 },
{ 95311, 10, -4 },
{ 99502, 10, -4 },
{ 85957, 10, -4 },
{ 93927, 10, -4 },
{ 76388, 10, -4 },
{ 68406, 10, -4 },
{ 68406, 10, -4 },
{ 76388, 10, -4 },
{ 114189, 10, -4 },
{ 57906, 10, -4 },
{ 61191, 10, -4 },
{ 57173, 10, -4 },
{ 95311, 10, -4 },
{ 117064, 10, -4 },
{ 113097, 10, -4 },
{ 105278, 10, -4 },
{ 54665, 10, -4 },
{ 75912, 10, -4 },
{ 95311, 10, -4 },
{ 32608, 10, -4 },
{ 24637, 10, -4 },
{ 95311, 10, -4 },
{ 67252, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 },
{ 95311, 10, -4 },
{ 67252, 10, -4 },
{ 67252, 10, -4 },
{ 81282, 10, -4 }
},
y {
{ 51276, 10, -4 },
{ -33724, 10, -4 },
{ -51276, 10, -4 },
{ -44032, 10, -4 },
{ -28999, 10, -4 },
{ -43965, 10, -4 },
{ 6276, 10, -4 },
{ -28724, 10, -4 },
{ -38724, 10, -4 },
{ -28724, 10, -4 },
{ -23724, 10, -4 },
{ -38724, 10, -4 },
{ -43724, 10, -4 },
{ -23377, 10, -4 },
{ -4407, 10, -3 },
{ -25676, 10, -4 },
{ -38932, 10, -4 },
{ -28516, 10, -4 },
{ -41771, 10, -4 },
{ -13724, 10, -4 },
{ -16171, 10, -4 },
{ -8724, 10, -4 },
{ -38999, 10, -4 },
{ 1276, 10, -4 },
{ 6276, 10, -4 },
{ -39065, 10, -4 },
{ 16276, 10, -4 },
{ 16276, 10, -4 },
{ 21276, 10, -4 },
{ -44099, 10, -4 },
{ 31276, 10, -4 },
{ 36276, 10, -4 },
{ 36276, 10, -4 },
{ 46276, 10, -4 },
{ 46276, 10, -4 },
{ 51276, 10, -4 },
{ -20224, 10, -4 },
{ -47223, 10, -4 },
{ -20271, 10, -4 },
{ -20624, 10, -4 },
{ -47176, 10, -4 },
{ -48473, 10, -4 },
{ -48473, 10, -4 },
{ -18679, 10, -4 },
{ -18587, 10, -4 },
{ -4886, 10, -3 },
{ -48768, 10, -4 },
{ -24714, 10, -4 },
{ -35842, 10, -4 },
{ -22679, 10, -4 },
{ -29576, 10, -4 },
{ -10624, 10, -4 },
{ -18097, 10, -4 },
{ -10278, 10, -4 },
{ -14245, 10, -4 },
{ -50165, 10, -4 },
{ -11824, 10, -4 },
{ 3176, 10, -4 },
{ -34301, 10, -4 },
{ -34331, 10, -4 },
{ 19376, 10, -4 },
{ 19376, 10, -4 },
{ -38741, 10, -4 },
{ -47219, 10, -4 },
{ -49456, 10, -4 },
{ 33176, 10, -4 },
{ 33176, 10, -4 },
{ 49376, 10, -4 },
{ 57476, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
10,
11,
12,
16,
17,
24,
25,
27,
28,
31,
31,
32,
33,
34,
35
},
aid2 {
24,
28,
37,
38,
39,
20,
41,
21,
6,
25,
27,
29,
29,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 821, 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 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 6
},
{
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 '00000371F07B39000000000000000000000000000001200000003C60
C1000000000048C1C000001F00100000000D3CE19E0E3E8892C81400A80334F75C008280203102
2008D8A13864990820F2C091918E2008649600C8C8079AC8F08E80000000000000009000048000
200000000000000000'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 "ethyl
N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridyl]vinyl]-1
-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isobenzofuran-6-yl]
carbamate"
},
{
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-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)
-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benz
o[f]isobenzofuran-6-yl]carbamic acid ethyl ester"
},
{
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 "ethyl
N-[(1R,3aR,4aR,6R,8a<
I>R,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridi
n-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a
-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate"
},
{
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 "ethyl
N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]etheny
l]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6
-yl]carbamate"
},
{
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 "ethyl
N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]etheny
l]-1-methyl-3-oxidanylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]be
nzofuran-6-yl]carbamate"
},
{
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-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)
-2-pyridyl]vinyl]-3-keto-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benz[f]
isobenzofuran-6-yl]carbamic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23
)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/
h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-
,24-,25+,26-,27+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZBGXUVOIWDMMJE-QHNZEKIYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 53, 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 "492.24243570"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H33FN2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "492.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)NC1CCC2C(C1)CC3C(C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F)
C(OC3=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 "CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=
C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=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 { 775, 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 "492.24243570"
}
},
count {
heavy-atom 36,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}