PC-Compounds ::= {
{
id {
id cid 60190531
},
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
},
element {
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,
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,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
15,
15,
16,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
31
},
aid2 {
30,
18,
50,
19,
25,
31,
9,
10,
19,
11,
13,
16,
14,
17,
39,
9,
10,
11,
12,
32,
33,
34,
35,
36,
37,
14,
15,
14,
18,
38,
17,
20,
22,
40,
41,
21,
42,
43,
23,
24,
44,
25,
45,
26,
27,
46,
47,
48,
25,
49,
28,
51,
29,
52,
30,
53,
30,
54,
55,
56,
57
},
order {
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 6,
top 18,
bottom 14,
below 38,
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
},
conformers {
{
x {
{ 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 },
{ 38353, 10, -4 },
{ 98606, 10, -4 },
{ 81286, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 107267, 10, -4 },
{ 98606, 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 },
{ 34771, 10, -4 },
{ 78186, 10, -4 },
{ 86655, 10, -4 },
{ 84386, 10, -4 },
{ 37635, 10, -4 },
{ 81286, 10, -4 },
{ 107267, 10, -4 },
{ 93237, 10, -4 },
{ 121296, 10, -4 },
{ 107267, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ -6029, 10, -4 },
{ 28971, 10, -4 },
{ -35171, 10, -4 },
{ -7365, 10, -4 },
{ -20171, 10, -4 },
{ 8971, 10, -4 },
{ 12018, 10, -4 },
{ -6029, 10, -4 },
{ -131, 10, -2 },
{ -131, 10, -2 },
{ -1029, 10, -4 },
{ -1029, 10, -4 },
{ 13971, 10, -4 },
{ 8971, 10, -4 },
{ -4076, 10, -4 },
{ 13971, 10, -4 },
{ 3971, 10, -4 },
{ 23971, 10, -4 },
{ -30171, 10, -4 },
{ -13596, 10, -4 },
{ 3057, 10, -4 },
{ 8971, 10, -4 },
{ -35171, 10, -4 },
{ -14749, 10, -4 },
{ -6366, 10, -4 },
{ 13971, 10, -4 },
{ -1029, 10, -4 },
{ 8971, 10, -4 },
{ -6029, 10, -4 },
{ -1029, 10, -4 },
{ -16481, 10, -4 },
{ -8716, 10, -4 },
{ -17484, 10, -4 },
{ -17484, 10, -4 },
{ -8716, 10, -4 },
{ -6855, 10, -4 },
{ 48, 10, -4 },
{ 17071, 10, -4 },
{ 17912, 10, -4 },
{ 1872, 10, -3 },
{ 1872, 10, -3 },
{ 29797, 10, -4 },
{ 22894, 10, -4 },
{ -18573, 10, -4 },
{ 8117, 10, -4 },
{ -4054, 10, -3 },
{ -38271, 10, -4 },
{ -29802, 10, -4 },
{ -2042, 10, -3 },
{ 35171, 10, -4 },
{ 20171, 10, -4 },
{ -4129, 10, -4 },
{ 12071, 10, -4 },
{ -12229, 10, -4 },
{ -13933, 10, -4 },
{ -22133, 10, -4 },
{ -19029, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
12,
12,
13,
15,
15,
17,
20,
21,
22,
22,
24,
26,
27,
28,
29
},
aid2 {
14,
17,
14,
15,
18,
17,
20,
21,
24,
25,
26,
27,
25,
28,
29,
30,
30
}
}
}
}
}
},
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 { 665, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 '00000371E07B31000000000000000000000000005801600000003C60
8000000000005801F400001F00100800000E2CE19E0E32C6F3C99600A803257254008288202122
200899203E6C980E76E2C4F19B94702866D619D8E80790D0F30FA0000002000200004000000400
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-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-met
hoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]ethanone"
},
{
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-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-met
hoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone"
},
{
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-[(4-fluorophenyl)methyl]-1-(hydroxymethyl
)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine
]-1'-yl]ethanone"
},
{
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-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-met
hoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]ethanone"
},
{
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-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-met
hoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]ethanone"
},
{
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-(4-fluorobenzyl)-7-methoxy-1-methylol-spiro[3,9-
dihydro-1H-beta-carboline-4,3'-azetidine]-1'-yl]ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H26FN3O3/c1-15(30)28-13-24(14-28)12-27(10-16-3
-5-17(25)6-4-16)21(11-29)23-22(24)19-8-7-18(31-2)9-20(19)26-23/h3-9,21,26,29H,
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 "PJQLQVPINBQELJ-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 { 19, 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 "423.19581986"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H26FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "423.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=C(C
=C5)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC
=C(C=C5)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 "423.19581986"
}
},
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
}
}
}