PC-Compounds ::= {
{
id {
id cid 150311
},
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
},
element {
f,
f,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
28,
28,
29,
29
},
aid2 {
27,
30,
10,
14,
44,
22,
51,
8,
10,
13,
8,
9,
10,
31,
11,
32,
12,
33,
34,
15,
16,
14,
35,
36,
17,
18,
19,
37,
20,
38,
21,
39,
23,
40,
24,
41,
25,
26,
22,
42,
22,
43,
27,
45,
27,
46,
28,
47,
29,
48,
30,
49,
30,
50
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 10,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 7,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 12,
bottom 19,
below 37,
parity clockwise,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 119142, 10, -4 },
{ 67071, 10, -4 },
{ 104142, 10, -4 },
{ 67071, 10, -4 },
{ 6, 10, 0 },
{ 74142, 10, -4 },
{ 67071, 10, -4 },
{ 84142, 10, -4 },
{ 67071, 10, -4 },
{ 67071, 10, -4 },
{ 89142, 10, -4 },
{ 5, 10, 0 },
{ 99142, 10, -4 },
{ 58411, 10, -4 },
{ 75731, 10, -4 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 104142, 10, -4 },
{ 58411, 10, -4 },
{ 75731, 10, -4 },
{ 67071, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 99142, 10, -4 },
{ 114142, 10, -4 },
{ 3, 10, 0 },
{ 104142, 10, -4 },
{ 119142, 10, -4 },
{ 114142, 10, -4 },
{ 76515, 10, -4 },
{ 61343, 10, -4 },
{ 83066, 10, -4 },
{ 89968, 10, -4 },
{ 90219, 10, -4 },
{ 83316, 10, -4 },
{ 105342, 10, -4 },
{ 53042, 10, -4 },
{ 81101, 10, -4 },
{ 481, 10, -2 },
{ 481, 10, -2 },
{ 53042, 10, -4 },
{ 81101, 10, -4 },
{ 110342, 10, -4 },
{ 319, 10, -2 },
{ 319, 10, -2 },
{ 92942, 10, -4 },
{ 117242, 10, -4 },
{ 101042, 10, -4 },
{ 125342, 10, -4 },
{ 7244, 10, -3 }
},
y {
{ 3435, 10, -4 },
{ 46736, 10, -4 },
{ 20506, 10, -4 },
{ 3435, 10, -4 },
{ -43636, 10, -4 },
{ 3435, 10, -4 },
{ 3435, 10, -4 },
{ -3636, 10, -4 },
{ 3435, 10, -4 },
{ 10506, 10, -4 },
{ -13636, 10, -4 },
{ 12095, 10, -4 },
{ 3435, 10, -4 },
{ 12095, 10, -4 },
{ -18636, 10, -4 },
{ -18636, 10, -4 },
{ -5225, 10, -4 },
{ 12095, 10, -4 },
{ 20755, 10, -4 },
{ -28636, 10, -4 },
{ -28636, 10, -4 },
{ -33636, 10, -4 },
{ -5225, 10, -4 },
{ 12095, 10, -4 },
{ 29416, 10, -4 },
{ 20755, 10, -4 },
{ 3435, 10, -4 },
{ 38076, 10, -4 },
{ 29416, 10, -4 },
{ 38076, 10, -4 },
{ -2293, 10, -4 },
{ -6009, 10, -4 },
{ -2671, 10, -4 },
{ 1314, 10, -4 },
{ 18201, 10, -4 },
{ 14216, 10, -4 },
{ 12095, 10, -4 },
{ -15536, 10, -4 },
{ -15536, 10, -4 },
{ -10595, 10, -4 },
{ 17464, 10, -4 },
{ -31736, 10, -4 },
{ -31736, 10, -4 },
{ 3435, 10, -4 },
{ -10595, 10, -4 },
{ 17464, 10, -4 },
{ 29416, 10, -4 },
{ 15386, 10, -4 },
{ 43445, 10, -4 },
{ 29416, 10, -4 },
{ -46736, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
11,
11,
13,
13,
14,
15,
16,
17,
18,
19,
19,
20,
21,
23,
24,
25,
26,
28,
29
},
aid2 {
9,
11,
15,
16,
17,
18,
4,
20,
21,
23,
24,
25,
26,
22,
22,
27,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 567, 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 5
},
{
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 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 '00000371E07A31800000000000000000000000005800000000003060
C0000000000000015000001F00000800000D3CE1980E30C6830002008802255250008200002122
000888010E6C8808363AC2919384700864C611C8D80798DCE3CE20000000000000004000000000
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 "(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hy
droxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one"
},
{
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 "(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hy
droxypropyl]-4-(4-hydroxyphenyl)-2-azetidinone"
},
{
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 "(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-
(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one"
},
{
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 "(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hy
droxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one"
},
{
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 "(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-ox
idanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one"
},
{
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 "(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hy
droxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-2
3(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13
-14H2/t21-,22+,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OLNTVTPDXPETLC-XPWALMASSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "409.14894986"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H21F2NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "409.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O
)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4
=CC=C(C=C4)F)O)O"
},
{
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 { 608, 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 "409.14894986"
}
},
count {
heavy-atom 30,
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
}
}
}