PC-Compounds ::= {
{
id {
id cid 53356608
},
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 {
f,
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,
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,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
25,
26,
26,
28,
28,
28
},
aid2 {
27,
10,
24,
28,
6,
8,
11,
10,
12,
15,
7,
10,
29,
9,
30,
31,
9,
32,
33,
34,
35,
13,
36,
37,
14,
16,
38,
14,
39,
40,
17,
41,
42,
18,
19,
20,
21,
22,
43,
23,
44,
25,
45,
26,
46,
24,
47,
24,
48,
27,
49,
27,
50,
51,
52,
53
},
order {
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 10,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 14,
bottom 16,
below 38,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 11,
lbottom 39,
right 14,
rtop 12,
rbottom 40,
parity same,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 51881, 10, -4 },
{ 74947, 10, -4 },
{ 74947, 10, -4 },
{ 65708, 10, -4 },
{ 65708, 10, -4 },
{ 59272, 10, -4 },
{ 74141, 10, -4 },
{ 64473, 10, -4 },
{ 61881, 10, -4 },
{ 84186, 10, -4 },
{ 74947, 10, -4 },
{ 88012, 10, -4 },
{ 84186, 10, -4 },
{ 58637, 10, -4 },
{ 74947, 10, -4 },
{ 48978, 10, -4 },
{ 66287, 10, -4 },
{ 83607, 10, -4 },
{ 4639, 10, -3 },
{ 41907, 10, -4 },
{ 66287, 10, -4 },
{ 83607, 10, -4 },
{ 74947, 10, -4 },
{ 3673, 10, -3 },
{ 32247, 10, -4 },
{ 29659, 10, -4 },
{ 83607, 10, -4 },
{ 57311, 10, -4 },
{ 54995, 10, -4 },
{ 54358, 10, -4 },
{ 74942, 10, -4 },
{ 80339, 10, -4 },
{ 58878, 10, -4 },
{ 66541, 10, -4 },
{ 84995, 10, -4 },
{ 90333, 10, -4 },
{ 69792, 10, -4 },
{ 94212, 10, -4 },
{ 8857, 10, -3 },
{ 63716, 10, -4 },
{ 56017, 10, -4 },
{ 60917, 10, -4 },
{ 88976, 10, -4 },
{ 50774, 10, -4 },
{ 43511, 10, -4 },
{ 60917, 10, -4 },
{ 88976, 10, -4 },
{ 35126, 10, -4 },
{ 27863, 10, -4 },
{ 86707, 10, -4 },
{ 88976, 10, -4 },
{ 80507, 10, -4 }
},
y {
{ -10433, 10, -4 },
{ -1639, 10, -3 },
{ 36676, 10, -4 },
{ -29455, 10, -4 },
{ -7151, 10, -4 },
{ -25629, 10, -4 },
{ -33204, 10, -4 },
{ -39364, 10, -4 },
{ -41676, 10, -4 },
{ -1639, 10, -3 },
{ -25629, 10, -4 },
{ -3324, 10, -4 },
{ -1639, 10, -3 },
{ -7151, 10, -4 },
{ -8, 10, -3 },
{ 6676, 10, -4 },
{ -2668, 10, -4 },
{ 11676, 10, -4 },
{ 11676, 10, -4 },
{ -12327, 10, -4 },
{ 4403, 10, -4 },
{ 21676, 10, -4 },
{ 21676, 10, -4 },
{ 26676, 10, -4 },
{ -14916, 10, -4 },
{ 1815, 10, -4 },
{ -7845, 10, -4 },
{ 41676, 10, -4 },
{ -2431, 10, -3 },
{ -28716, 10, -4 },
{ -36986, 10, -4 },
{ -45512, 10, -4 },
{ -39214, 10, -4 },
{ -44347, 10, -4 },
{ -47521, 10, -4 },
{ -31776, 10, -4 },
{ -26438, 10, -4 },
{ 12, 10, -3 },
{ -1639, 10, -3 },
{ -2767, 10, -4 },
{ 3476, 10, -4 },
{ 5539, 10, -4 },
{ 8576, 10, -4 },
{ 8576, 10, -4 },
{ -16712, 10, -4 },
{ 10392, 10, -4 },
{ 24776, 10, -4 },
{ 24776, 10, -4 },
{ -20904, 10, -4 },
{ 6199, 10, -4 },
{ 36306, 10, -4 },
{ 44776, 10, -4 },
{ 47045, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
12,
16,
16,
17,
17,
18,
19,
20,
21,
22,
23,
25,
26
},
aid2 {
29,
16,
18,
19,
20,
21,
22,
23,
25,
26,
24,
24,
27,
27
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 553, 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 4
},
{
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 0
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B31000000000000000000000000000001600000003060
00000000100000014000001F00000000000C2CC1980E3206830004008802215210008208002020
000888018E0C880C663284B13B94302864C61188A80798D1830E20000000000000004000000000
000000000000000000'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 "(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3
,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one"
},
{
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 "(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3
,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one"
},
{
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 "(4Z,10aS)-2-[(4-fluorophenyl)methyl]-
3-(4-methoxyphenyl)-3,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin
-1-one"
},
{
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 "(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3
,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one"
},
{
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 "(4Z,10aS)-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3
,6,8,9,10,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one"
},
{
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 "(4Z,10aS)-2-(4-fluorobenzyl)-3-(4-methoxyphenyl)-3,6,8,9,1
0,10a-hexahydropyrrolo[1,2-a][1,4]diazocin-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H25FN2O2/c1-28-20-12-8-18(9-13-20)21-4-2-14-25
-15-3-5-22(25)23(27)26(21)16-17-6-10-19(24)11-7-17/h2,4,6-13,21-22H,3,5,14-16H
2,1H3/b4-2-/t21?,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XLLUCHJCSZUKEM-DSHAHXPZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "380.19000621"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H25FN2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "380.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2C=CCN3CCCC3C(=O)N2CC4=CC=C(C=C4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C(C=C1)C2/C=C\CN3CCC[C@H]3C(=O)N2CC4=CC=C(C=C4)F"
},
{
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 { 328, 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 "380.19000621"
}
},
count {
heavy-atom 28,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}