PC-Compounds ::= {
{
id {
id cid 60189830
},
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,
f,
o,
o,
o,
n,
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,
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,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
20,
20,
21,
21,
22,
22,
23,
23,
25,
25,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30
},
aid2 {
26,
31,
20,
47,
19,
24,
28,
11,
12,
19,
14,
16,
39,
15,
18,
40,
19,
25,
45,
11,
12,
13,
14,
32,
33,
34,
35,
15,
17,
36,
37,
16,
20,
38,
18,
21,
22,
41,
42,
23,
43,
24,
44,
24,
46,
26,
27,
29,
30,
48,
49,
50,
51,
31,
52,
31,
53
},
order {
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 7,
top 15,
bottom 20,
below 38,
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,
52,
53
},
conformers {
{
x {
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 65555, 10, -4 },
{ 79697, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 2, 10, 0 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 81286, 10, -4 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 86655, 10, -4 },
{ 52577, 10, -4 },
{ 70505, 10, -4 },
{ 6652, 10, -3 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 86655, 10, -4 },
{ 37635, 10, -4 },
{ 81286, 10, -4 },
{ 95316, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 67256, 10, -4 },
{ 95316, 10, -4 }
},
y {
{ -25171, 10, -4 },
{ -55171, 10, -4 },
{ 48971, 10, -4 },
{ -15171, 10, -4 },
{ 12635, 10, -4 },
{ -171, 10, -4 },
{ 28971, 10, -4 },
{ 32018, 10, -4 },
{ -15171, 10, -4 },
{ 13971, 10, -4 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ 18971, 10, -4 },
{ 18971, 10, -4 },
{ 28971, 10, -4 },
{ 33971, 10, -4 },
{ 15924, 10, -4 },
{ 23971, 10, -4 },
{ -10171, 10, -4 },
{ 43971, 10, -4 },
{ 6404, 10, -4 },
{ 23056, 10, -4 },
{ 5251, 10, -4 },
{ 13634, 10, -4 },
{ -25171, 10, -4 },
{ -30171, 10, -4 },
{ -30171, 10, -4 },
{ 3519, 10, -4 },
{ -40171, 10, -4 },
{ -40171, 10, -4 },
{ -45171, 10, -4 },
{ 11284, 10, -4 },
{ 2516, 10, -4 },
{ 2516, 10, -4 },
{ 11284, 10, -4 },
{ 13145, 10, -4 },
{ 20048, 10, -4 },
{ 37071, 10, -4 },
{ 32071, 10, -4 },
{ 37912, 10, -4 },
{ 49797, 10, -4 },
{ 42894, 10, -4 },
{ 1427, 10, -4 },
{ 28117, 10, -4 },
{ -12071, 10, -4 },
{ -42, 10, -3 },
{ 55171, 10, -4 },
{ -27071, 10, -4 },
{ 6068, 10, -4 },
{ -2133, 10, -4 },
{ 971, 10, -4 },
{ -43271, 10, -4 },
{ -43271, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
13,
13,
16,
17,
17,
18,
21,
22,
23,
25,
25,
26,
27,
29,
30
},
aid2 {
15,
18,
15,
17,
20,
18,
21,
22,
23,
24,
24,
26,
27,
29,
30,
31,
31
}
}
}
}
}
},
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 { 679, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
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 3
},
{
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 '00000371E07BB1800000000000000000000000005801600000003C60
8000000000005801F400001F00100800000E2CE19E0E33C6F3C99600A803246254008288202122
200899A03E6C988E76E2C4F19B9470286ED61BD8E82790D0F30FA0000002000200004000000400
040000000000000000'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 "(1S)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-sp
iro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide"
},
{
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 "(1S)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-1
'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide"
},
{
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 "(1S)-N-(2,4-difluorophenyl)-1-(hydroxymethyl
)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-1&
apos;-carboxamide"
},
{
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 "(1S)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxyspi
ro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide"
},
{
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 "(1S)-N-[2,4-bis(fluoranyl)phenyl]-1-(hydroxymethyl)-7-meth
oxy-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide"
},
{
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 "(1S)-N-(2,4-difluorophenyl)-7-methoxy-1-methylol-spiro[1,2
,3,9-tetrahydro-beta-carboline-4,3'-azetidine]-1'-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H22F2N4O3/c1-31-13-3-4-14-17(7-13)26-20-18(8-2
9)25-9-22(19(14)20)10-28(11-22)21(30)27-16-5-2-12(23)6-15(16)24/h2-7,18,25-26,
29H,8-11H2,1H3,(H,27,30)/t18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CDZHALMAZFHOTE-GOSISDBHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "428.16599690"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H22F2N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC2=C(C=C1)C3=C(N2)C(NCC34CN(C4)C(=O)NC5=C(C=C(C=C5)F
)F)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC2=C(C=C1)C3=C(N2)[C@H](NCC34CN(C4)C(=O)NC5=C(C=C(C=
C5)F)F)CO"
},
{
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 { 896, 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 "428.16599690"
}
},
count {
heavy-atom 31,
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
}
}
}