PC-Compounds ::= {
{
id {
id cid 6918388
},
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
},
element {
f,
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,
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,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25
},
aid2 {
26,
5,
10,
8,
11,
34,
19,
21,
6,
8,
27,
7,
28,
29,
9,
30,
31,
32,
33,
10,
12,
13,
14,
35,
36,
15,
37,
16,
38,
17,
19,
16,
39,
40,
18,
41,
20,
21,
42,
22,
23,
43,
24,
44,
25,
45,
26,
46,
26,
47
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 8,
bottom 6,
below 27,
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
},
conformers {
{
x {
{ 141923, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 89962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 89962, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 124603, 10, -4 },
{ 115942, 10, -4 },
{ 133263, 10, -4 },
{ 124603, 10, -4 },
{ 133263, 10, -4 },
{ 55321, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 59996, 10, -4 },
{ 67966, 10, -4 },
{ 72641, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 98622, 10, -4 },
{ 84592, 10, -4 },
{ 112651, 10, -4 },
{ 124603, 10, -4 },
{ 110573, 10, -4 },
{ 138632, 10, -4 },
{ 124603, 10, -4 }
},
y {
{ -17673, 10, -4 },
{ -2673, 10, -4 },
{ 2327, 10, -4 },
{ 17327, 10, -4 },
{ 2327, 10, -4 },
{ 12327, 10, -4 },
{ 17327, 10, -4 },
{ -2673, 10, -4 },
{ 12327, 10, -4 },
{ 2327, 10, -4 },
{ -2673, 10, -4 },
{ 17673, 10, -4 },
{ -302, 10, -3 },
{ 2327, 10, -4 },
{ 12535, 10, -4 },
{ 2119, 10, -4 },
{ -2673, 10, -4 },
{ 2327, 10, -4 },
{ 12327, 10, -4 },
{ -2673, 10, -4 },
{ 12327, 10, -4 },
{ 2327, 10, -4 },
{ -12673, 10, -4 },
{ -2673, 10, -4 },
{ -17673, 10, -4 },
{ -12673, 10, -4 },
{ -3873, 10, -4 },
{ 1125, 10, -3 },
{ 18153, 10, -4 },
{ 22076, 10, -4 },
{ 22076, 10, -4 },
{ -7423, 10, -4 },
{ -7423, 10, -4 },
{ 8527, 10, -4 },
{ -7423, 10, -4 },
{ -7423, 10, -4 },
{ 23873, 10, -4 },
{ -922, 10, -3 },
{ 15656, 10, -4 },
{ -1002, 10, -4 },
{ -8873, 10, -4 },
{ 15427, 10, -4 },
{ 15427, 10, -4 },
{ 8527, 10, -4 },
{ -15773, 10, -4 },
{ 427, 10, -4 },
{ -23873, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
9,
9,
10,
12,
13,
14,
14,
15,
17,
18,
20,
20,
22,
23,
24,
25
},
aid2 {
19,
21,
8,
10,
12,
13,
15,
16,
17,
19,
16,
18,
21,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 426, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 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 "2021.10.14"
},
value binary '00000371E07B21000000000000000000000000000000000000003C68
8100000000000091D000001F00100000000C14E19A0E3C8692C81400A002306744008288203120
2008D8A02E4C980E26E2C4F19B873828E4D011D8E80790C0E00E80000000000800000000000000
100000000000000000'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 "1-[(2R)-chroman-2-yl]-N-[[5-(4-fluorophenyl)-3-pyridyl]met
hyl]methanamine"
},
{
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 "1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-yl]-N-[[5-(4-fluorop
henyl)-3-pyridinyl]methyl]methanamine"
},
{
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 "1-[(2R)-3,4-dihydro-2H-chromen-2-yl]-N-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]methanamine"
},
{
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 "1-[(2R)-3,4-dihydro-2H-chromen-2-yl]-N-[[5-(4-fluorophenyl
)pyridin-3-yl]methyl]methanamine"
},
{
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 "1-[(2R)-3,4-dihydro-2H-chromen-2-yl]-N-[[5-(4-fluorophenyl
)pyridin-3-yl]methyl]methanamine"
},
{
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 "[(2R)-chroman-2-yl]methyl-[[5-(4-fluorophenyl)-3-pyridyl]m
ethyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14
-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,1
5H2/t21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HKFMQJUJWSFOLY-OAQYLSRUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 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 "348.16379146"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H21FN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "348.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2=CC=CC=C2OC1CNCC3=CC(=CN=C3)C4=CC=C(C=C4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2=CC=CC=C2O[C@H]1CNCC3=CC(=CN=C3)C4=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 "2021.10.14"
},
value fval { 342, 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 "348.16379146"
}
},
count {
heavy-atom 26,
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
}
}
}