PC-Compounds ::= {
{
id {
id cid 60184413
},
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
},
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,
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,
15,
15,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34
},
aid2 {
29,
16,
23,
57,
28,
34,
9,
10,
16,
11,
13,
20,
14,
21,
47,
9,
10,
11,
12,
35,
36,
37,
38,
39,
40,
14,
17,
14,
23,
41,
16,
18,
19,
42,
21,
24,
22,
43,
44,
22,
45,
46,
26,
48,
49,
25,
50,
51,
52,
53,
27,
54,
28,
55,
29,
30,
28,
56,
31,
32,
58,
33,
59,
33,
60,
61,
62,
63,
64
},
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 6,
top 14,
bottom 23,
below 41,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 89946, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 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 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 83874, 10, -4 },
{ 90945, 10, -4 },
{ 89946, 10, -4 },
{ 48667, 10, -4 },
{ 93534, 10, -4 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 98606, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 98606, 10, -4 },
{ 107267, 10, -4 },
{ 107267, 10, -4 },
{ 115927, 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 },
{ 82095, 10, -4 },
{ 77886, 10, -4 },
{ 85479, 10, -4 },
{ 96934, 10, -4 },
{ 89341, 10, -4 },
{ 52577, 10, -4 },
{ 93932, 10, -4 },
{ 85961, 10, -4 },
{ 95138, 10, -4 },
{ 99522, 10, -4 },
{ 70505, 10, -4 },
{ 6652, 10, -3 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 81286, 10, -4 },
{ 107267, 10, -4 },
{ 107267, 10, -4 },
{ 121296, 10, -4 },
{ 121296, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ -1199, 10, -4 },
{ -30341, 10, -4 },
{ 33801, 10, -4 },
{ -2535, 10, -4 },
{ -15341, 10, -4 },
{ 13801, 10, -4 },
{ 16848, 10, -4 },
{ -1199, 10, -4 },
{ -827, 10, -3 },
{ -827, 10, -3 },
{ 3801, 10, -4 },
{ 3801, 10, -4 },
{ 18801, 10, -4 },
{ 13801, 10, -4 },
{ -30341, 10, -4 },
{ -25341, 10, -4 },
{ 753, 10, -4 },
{ -40001, 10, -4 },
{ -27753, 10, -4 },
{ 18801, 10, -4 },
{ 8801, 10, -4 },
{ -37412, 10, -4 },
{ 28801, 10, -4 },
{ -8766, 10, -4 },
{ 7886, 10, -4 },
{ 13801, 10, -4 },
{ -9919, 10, -4 },
{ -1537, 10, -4 },
{ 3801, 10, -4 },
{ 18801, 10, -4 },
{ -1199, 10, -4 },
{ 13801, 10, -4 },
{ 3801, 10, -4 },
{ -11651, 10, -4 },
{ -3886, 10, -4 },
{ -12654, 10, -4 },
{ -12654, 10, -4 },
{ -3886, 10, -4 },
{ -2025, 10, -4 },
{ 4877, 10, -4 },
{ 21901, 10, -4 },
{ -24194, 10, -4 },
{ -41605, 10, -4 },
{ -45989, 10, -4 },
{ -26149, 10, -4 },
{ -21764, 10, -4 },
{ 22741, 10, -4 },
{ 2355, 10, -3 },
{ 2355, 10, -3 },
{ -43401, 10, -4 },
{ -35808, 10, -4 },
{ 34627, 10, -4 },
{ 27724, 10, -4 },
{ -13743, 10, -4 },
{ 12947, 10, -4 },
{ -15591, 10, -4 },
{ 40001, 10, -4 },
{ 25001, 10, -4 },
{ -7399, 10, -4 },
{ 16901, 10, -4 },
{ 701, 10, -4 },
{ -9103, 10, -4 },
{ -17303, 10, -4 },
{ -142, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
12,
12,
13,
17,
17,
21,
24,
25,
26,
26,
27,
29,
30,
31,
32
},
aid2 {
14,
21,
14,
17,
23,
21,
24,
25,
27,
28,
29,
30,
28,
31,
32,
33,
33
}
}
}
}
}
},
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 { 757, 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 '00000371E07B31000000000000000000000000007881600000003C60
8000000000005801F400001F00100800000F2CE19E0E32C6F3C99600A803257254008288202122
200899213E6C980E76F2C4F19B94702866D619D8E80798D0F30FA0000002000200004000000400
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 "cyclobutyl-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymeth
yl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1
'-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 "cyclobutyl-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymeth
yl)-7-methoxy-1'-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 "cyclobutyl-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydr
oxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-
azetidine]-1'-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 "cyclobutyl-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymeth
yl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1
'-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 "cyclobutyl-[(1S)-2-[(2-fluorophenyl)methyl]-1-(hydroxymeth
yl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1
'-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 "cyclobutyl-[(1S)-2-(2-fluorobenzyl)-7-methoxy-1-methylol-s
piro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1'-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/C27H30FN3O3/c1-34-19-9-10-20-22(11-19)29-25-23(13
-32)30(12-18-5-2-3-8-21(18)28)14-27(24(20)25)15-31(16-27)26(33)17-6-4-7-17/h2-
3,5,8-11,17,23,29,32H,4,6-7,12-16H2,1H3/t23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VPCHJIFNFUTHIZ-HSZRJFAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "463.22711999"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H30FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "463.5"
},
{
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)C(=O)C5CCC5)CC6=CC=C
C=C6F)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)C(=O)C5CCC5)CC6=
CC=CC=C6F)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 "463.22711999"
}
},
count {
heavy-atom 34,
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
}
}
}