PC-Compounds ::= {
{
id {
id cid 60190380
},
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,
61,
62,
63,
64,
65,
66,
67
},
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
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,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
30,
31,
31,
32,
33,
33,
34,
35,
35,
35
},
aid2 {
32,
17,
20,
60,
29,
35,
9,
10,
16,
11,
13,
17,
14,
19,
46,
9,
10,
11,
12,
36,
37,
38,
39,
40,
41,
14,
15,
14,
20,
42,
19,
23,
26,
43,
44,
18,
21,
22,
45,
27,
47,
48,
24,
49,
50,
25,
51,
52,
28,
57,
25,
53,
54,
55,
56,
30,
31,
29,
58,
29,
59,
32,
61,
33,
62,
34,
34,
63,
64,
65,
66,
67
},
order {
single,
double,
single,
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,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 6,
top 20,
bottom 14,
below 42,
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,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 89946, 10, -4 },
{ 89946, 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 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 98606, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 99652, 10, -4 },
{ 107742, 10, -4 },
{ 5043, 10, -3 },
{ 109433, 10, -4 },
{ 114433, 10, -4 },
{ 81286, 10, -4 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 89946, 10, -4 },
{ 89946, 10, -4 },
{ 98606, 10, -4 },
{ 98606, 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 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 98931, 10, -4 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 93452, 10, -4 },
{ 99004, 10, -4 },
{ 112758, 10, -4 },
{ 104642, 10, -4 },
{ 107517, 10, -4 },
{ 115097, 10, -4 },
{ 119449, 10, -4 },
{ 118582, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 75917, 10, -4 },
{ 89946, 10, -4 },
{ 103976, 10, -4 },
{ 103976, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ -47671, 10, -4 },
{ 36471, 10, -4 },
{ 41471, 10, -4 },
{ 5135, 10, -4 },
{ -7671, 10, -4 },
{ 21471, 10, -4 },
{ 24518, 10, -4 },
{ 6471, 10, -4 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 11471, 10, -4 },
{ 11471, 10, -4 },
{ 26471, 10, -4 },
{ 21471, 10, -4 },
{ 8424, 10, -4 },
{ -17671, 10, -4 },
{ 26471, 10, -4 },
{ 21471, 10, -4 },
{ 16471, 10, -4 },
{ 36471, 10, -4 },
{ 11526, 10, -4 },
{ 25538, 10, -4 },
{ -1096, 10, -4 },
{ 9447, 10, -4 },
{ 18107, 10, -4 },
{ -22671, 10, -4 },
{ 15556, 10, -4 },
{ -2249, 10, -4 },
{ 6134, 10, -4 },
{ -32671, 10, -4 },
{ -17671, 10, -4 },
{ -37671, 10, -4 },
{ -22671, 10, -4 },
{ -32671, 10, -4 },
{ -3981, 10, -4 },
{ 3784, 10, -4 },
{ -4984, 10, -4 },
{ -4984, 10, -4 },
{ 3784, 10, -4 },
{ 5645, 10, -4 },
{ 12548, 10, -4 },
{ 29571, 10, -4 },
{ -16594, 10, -4 },
{ -23497, 10, -4 },
{ 27663, 10, -4 },
{ 30412, 10, -4 },
{ 35394, 10, -4 },
{ 42297, 10, -4 },
{ 11526, 10, -4 },
{ 536, 10, -3 },
{ 29183, 10, -4 },
{ 30908, 10, -4 },
{ 355, 10, -3 },
{ 6925, 10, -4 },
{ 14463, 10, -4 },
{ 22715, 10, -4 },
{ -6073, 10, -4 },
{ 20617, 10, -4 },
{ -792, 10, -3 },
{ 47671, 10, -4 },
{ -35771, 10, -4 },
{ -11471, 10, -4 },
{ -19571, 10, -4 },
{ -35771, 10, -4 },
{ -1432, 10, -4 },
{ -9633, 10, -4 },
{ -6529, 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,
19,
23,
26,
26,
27,
28,
30,
31,
32,
33
},
aid2 {
14,
19,
14,
15,
20,
19,
23,
27,
28,
30,
31,
29,
29,
32,
33,
34,
34
}
}
}
}
}
},
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 { 771, 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 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 '00000371F07B31000000000000000000000000005801E20000003C60
8000000000005801F400001F00100800000F2CE19E0E32C6F3C99600A803257254008288202122
200899213E6C980E76F2C4F19B94702866D619D8E80798D8F30FA0000002000200004000000400
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 "cyclopentyl-[(1R)-1
'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-py
rido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone"
},
{
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 "cyclopentyl-[(1R)-1
'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-2-spiro[3,9-dihydro-1H-
pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone"
},
{
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 "cyclopentyl-[(1R)-1'-[(3-fluorophenyl)methyl]-
1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]-2-yl]methanone"
},
{
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 "cyclopentyl-[(1R)-1
'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyr
ido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone"
},
{
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 "cyclopentyl-[(1R)-1
'-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-py
rido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone"
},
{
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 "cyclopentyl-[(1R)-1
'-(3-fluorobenzyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,
3'-azetidine]-2-yl]methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H32FN3O3/c1-35-21-9-10-22-23(12-21)30-26-24(14
-33)32(27(34)19-6-2-3-7-19)17-28(25(22)26)15-31(16-28)13-18-5-4-8-20(29)11-18/
h4-5,8-12,19,24,30,33H,2-3,6-7,13-17H2,1H3/t24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DWKAXGRVRRNWGK-DEOSSOPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "477.24277005"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H32FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.6"
},
{
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(N(CC34CN(C4)CC5=CC(=CC=C5)F)C(=O
)C6CCCC6)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](N(CC34CN(C4)CC5=CC(=CC=C5)F
)C(=O)C6CCCC6)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 { 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 "477.24277005"
}
},
count {
heavy-atom 35,
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
}
}
}