PC-Compounds ::= {
{
id {
id cid 60192293
},
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
},
element {
f,
f,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
16,
16,
17,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
27,
28,
29,
29,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
28,
30,
20,
51,
19,
26,
33,
10,
11,
19,
12,
14,
17,
15,
18,
41,
10,
11,
12,
13,
34,
35,
36,
37,
38,
39,
15,
16,
15,
20,
40,
18,
21,
24,
42,
43,
23,
22,
44,
45,
25,
46,
27,
47,
48,
26,
49,
28,
29,
26,
50,
52,
53,
54,
31,
30,
55,
32,
32,
56,
57,
58,
59,
60
},
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 7,
top 20,
bottom 15,
below 40,
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,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 89946, 10, -4 },
{ 124587, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 72626, 10, -4 },
{ 65555, 10, -4 },
{ 79697, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 54503, 10, -4 },
{ 89946, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 81286, 10, -4 },
{ 38353, 10, -4 },
{ 98606, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 98606, 10, -4 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 2, 10, 0 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 52577, 10, -4 },
{ 93932, 10, -4 },
{ 85961, 10, -4 },
{ 70505, 10, -4 },
{ 6652, 10, -3 },
{ 54128, 10, -4 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 81286, 10, -4 },
{ 75086, 10, -4 },
{ 81286, 10, -4 },
{ 87486, 10, -4 },
{ 107267, 10, -4 },
{ 107267, 10, -4 },
{ 121296, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ -1029, 10, -4 },
{ 18971, 10, -4 },
{ 33971, 10, -4 },
{ -30171, 10, -4 },
{ -2365, 10, -4 },
{ -15171, 10, -4 },
{ 13971, 10, -4 },
{ 17018, 10, -4 },
{ -1029, 10, -4 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ 3971, 10, -4 },
{ 3971, 10, -4 },
{ 18971, 10, -4 },
{ 13971, 10, -4 },
{ 924, 10, -4 },
{ 18971, 10, -4 },
{ 8971, 10, -4 },
{ -25171, 10, -4 },
{ 28971, 10, -4 },
{ -8596, 10, -4 },
{ -30171, 10, -4 },
{ 8057, 10, -4 },
{ 13971, 10, -4 },
{ -9749, 10, -4 },
{ -1366, 10, -4 },
{ -40171, 10, -4 },
{ 3971, 10, -4 },
{ 18971, 10, -4 },
{ 13971, 10, -4 },
{ -1029, 10, -4 },
{ 3971, 10, -4 },
{ -11481, 10, -4 },
{ -3716, 10, -4 },
{ -12484, 10, -4 },
{ -12484, 10, -4 },
{ -3716, 10, -4 },
{ -1855, 10, -4 },
{ 5048, 10, -4 },
{ 22071, 10, -4 },
{ 22912, 10, -4 },
{ 23721, 10, -4 },
{ 23721, 10, -4 },
{ 34797, 10, -4 },
{ 27894, 10, -4 },
{ -13573, 10, -4 },
{ -31248, 10, -4 },
{ -24345, 10, -4 },
{ 13117, 10, -4 },
{ -1542, 10, -3 },
{ 40171, 10, -4 },
{ -40171, 10, -4 },
{ -46371, 10, -4 },
{ -40171, 10, -4 },
{ 25171, 10, -4 },
{ -7229, 10, -4 },
{ 871, 10, -4 },
{ -8932, 10, -4 },
{ -17133, 10, -4 },
{ -14029, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
13,
13,
14,
16,
16,
18,
21,
23,
24,
24,
25,
28,
29,
30,
31
},
aid2 {
15,
18,
15,
16,
20,
18,
21,
23,
25,
26,
28,
29,
26,
31,
30,
32,
32
}
}
}
}
}
},
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 { 721, 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 2
},
{
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 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 "2021.05.07"
},
value binary '00000371E07B31800000000000000000000000005801600000003C60
8000000000005801F400001F00100800000E2CE19E0E32C6F3C99600A803257254008288202122
200899213E6C980E76E2C4F19B94702866D619D8E80790D0F30FA0000002000200004000000400
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 "1-[(1R)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7
-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1
'-yl]propan-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 "1-[(1R)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7
-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]yl]-1-propanone"
},
{
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 "1-[(1R)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxyme
thyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azeti
dine]-1'-yl]propan-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 "1-[(1R)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7
-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1
'-yl]propan-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 "1-[(1R)-2-[[2,5-bis(fluoranyl)phenyl]methyl]-1-(hydroxymet
hyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1
'-yl]propan-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 "1-[(1R)-2-(2,5-difluorobenzyl)-7-methoxy-1-methylol-spiro[
3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1'-yl]propan-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/C25H27F2N3O3/c1-3-22(32)30-13-25(14-30)12-29(10-1
5-8-16(26)4-7-19(15)27)21(11-31)24-23(25)18-6-5-17(33-2)9-20(18)28-24/h4-9,21,
28,31H,3,10-14H2,1-2H3/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QQUUFBOXHSZBQJ-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "455.20204806"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H27F2N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=C(C=C
C(=C5)F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=C
(C=CC(=C5)F)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 { 688, 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 "455.20204806"
}
},
count {
heavy-atom 33,
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
}
}
}