PC-Compounds ::= {
{
id {
id cid 60187043
},
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,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
element {
f,
o,
o,
o,
o,
n,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
25,
25,
26,
26,
27,
28,
28,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
40,
40,
41,
41,
42,
42,
43,
43,
44
},
aid2 {
39,
22,
65,
24,
29,
35,
10,
32,
14,
17,
24,
18,
19,
23,
16,
21,
56,
24,
31,
64,
27,
12,
13,
14,
15,
18,
45,
46,
19,
47,
48,
49,
50,
16,
20,
17,
22,
51,
52,
53,
54,
55,
21,
25,
26,
57,
58,
27,
59,
60,
28,
61,
29,
62,
30,
29,
63,
32,
66,
33,
34,
36,
37,
67,
38,
68,
69,
70,
71,
40,
41,
39,
72,
39,
73,
42,
74,
43,
75,
44,
76,
44,
77,
78
},
order {
single,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 6,
top 16,
bottom 22,
below 51,
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,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 133248, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 2411, 10, -3 },
{ 97113, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 98606, 10, -4 },
{ 90422, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 81286, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 82331, 10, -4 },
{ 107267, 10, -4 },
{ 92113, 10, -4 },
{ 115927, 10, -4 },
{ 107267, 10, -4 },
{ 2, 10, 0 },
{ 9618, 10, -3 },
{ 124587, 10, -4 },
{ 115927, 10, -4 },
{ 124587, 10, -4 },
{ 106125, 10, -4 },
{ 90302, 10, -4 },
{ 110193, 10, -4 },
{ 9437, 10, -3 },
{ 104315, 10, -4 },
{ 61845, 10, -4 },
{ 5786, 10, -3 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 5786, 10, -3 },
{ 61845, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 98606, 10, -4 },
{ 63966, 10, -4 },
{ 77724, 10, -4 },
{ 115927, 10, -4 },
{ 101897, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 129957, 10, -4 },
{ 115927, 10, -4 },
{ 10977, 10, -3 },
{ 84136, 10, -4 },
{ 116359, 10, -4 },
{ 90725, 10, -4 },
{ 106837, 10, -4 }
},
y {
{ 51615, 10, -4 },
{ 51615, 10, -4 },
{ 46615, 10, -4 },
{ 1528, 10, -3 },
{ -21749, 10, -4 },
{ 31615, 10, -4 },
{ -3385, 10, -4 },
{ 34663, 10, -4 },
{ 31615, 10, -4 },
{ -14317, 10, -4 },
{ 16615, 10, -4 },
{ 11615, 10, -4 },
{ 11615, 10, -4 },
{ 21615, 10, -4 },
{ 21615, 10, -4 },
{ 31615, 10, -4 },
{ 36615, 10, -4 },
{ 1615, 10, -4 },
{ 1615, 10, -4 },
{ 18568, 10, -4 },
{ 26615, 10, -4 },
{ 46615, 10, -4 },
{ -13385, 10, -4 },
{ 36615, 10, -4 },
{ 9048, 10, -4 },
{ 25701, 10, -4 },
{ -18385, 10, -4 },
{ 7896, 10, -4 },
{ 16278, 10, -4 },
{ -2833, 10, -3 },
{ 36615, 10, -4 },
{ -30409, 10, -4 },
{ 31615, 10, -4 },
{ 46615, 10, -4 },
{ 6163, 10, -4 },
{ -39544, 10, -4 },
{ 36615, 10, -4 },
{ 51615, 10, -4 },
{ 46615, 10, -4 },
{ -4059, 10, -3 },
{ -47635, 10, -4 },
{ -49725, 10, -4 },
{ -5677, 10, -3 },
{ -57815, 10, -4 },
{ 17441, 10, -4 },
{ 10539, 10, -4 },
{ 10539, 10, -4 },
{ 17441, 10, -4 },
{ 15789, 10, -4 },
{ 22692, 10, -4 },
{ 39715, 10, -4 },
{ 2692, 10, -4 },
{ -4211, 10, -4 },
{ -4211, 10, -4 },
{ 2692, 10, -4 },
{ 40556, 10, -4 },
{ 45539, 10, -4 },
{ 52441, 10, -4 },
{ -12308, 10, -4 },
{ -19211, 10, -4 },
{ 4072, 10, -4 },
{ 30762, 10, -4 },
{ 2224, 10, -4 },
{ 25415, 10, -4 },
{ 57815, 10, -4 },
{ -32478, 10, -4 },
{ 25415, 10, -4 },
{ 49715, 10, -4 },
{ 8712, 10, -4 },
{ 511, 10, -4 },
{ 3615, 10, -4 },
{ 33515, 10, -4 },
{ 57815, 10, -4 },
{ -35574, 10, -4 },
{ -46986, 10, -4 },
{ -50373, 10, -4 },
{ -61786, 10, -4 },
{ -63479, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
10,
15,
15,
17,
20,
20,
21,
25,
26,
27,
28,
30,
31,
31,
33,
34,
36,
36,
37,
38,
40,
41,
42,
43
},
aid2 {
10,
32,
16,
21,
27,
16,
20,
22,
21,
25,
26,
28,
29,
30,
29,
32,
33,
34,
37,
38,
40,
41,
39,
39,
42,
43,
44,
44
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 969, 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 7
},
{
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 3
},
{
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 6
},
{
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 '00000371F07FB900000000000000000000000000000162C000003C78
C102000000005801FC00001F00140800000E2CE19E0E33C6F3D99600A903A47256008288202522
202899213E6CDA8E76FAC4B59B9471A86ED61BD8E9E7BCD8F38FA0000002000200004000000400
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-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1
'-[(5-phenylisoxazol-3-yl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]-2-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-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1
'-[(5-phenyl-3-isoxazolyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4
,4'-piperidine]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-(4-fluorophenyl)-1-(hydroxymethyl)-7-
methoxy-1'-[(5-phenyl-1,2-oxazol-3-yl)methyl]spiro[3,9-dihydro-1H-
pyrido[3,4-b]indole-4,4'-piperidine]-2-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-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1
'-[(5-phenyl-1,2-oxazol-3-yl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4
,4'-piperidine]-2-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-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1
'-[(5-phenyl-1,2-oxazol-3-yl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4
,4'-piperidine]-2-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-(4-fluorophenyl)-7-methoxy-1-methylol-1
'-[(5-phenylisoxazol-3-yl)methyl]spiro[3,9-dihydro-1H-beta-carboline-4,4
'-piperidine]-2-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/C34H34FN5O4/c1-43-26-11-12-27-28(18-26)37-32-29(2
0-41)40(33(42)36-24-9-7-23(35)8-10-24)21-34(31(27)32)13-15-39(16-14-34)19-25-1
7-30(44-38-25)22-5-3-2-4-6-22/h2-12,17-18,29,37,41H,13-16,19-21H2,1H3,(H,36,42
)/t29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JTMYGCMOOIOLPA-GDLZYMKVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "595.25948274"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H34FN5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "595.7"
},
{
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(CC34CCN(CC4)CC5=NOC(=C5)C6=CC=
CC=C6)C(=O)NC7=CC=C(C=C7)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](N(CC34CCN(CC4)CC5=NOC(=C5)C6
=CC=CC=C6)C(=O)NC7=CC=C(C=C7)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 { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "595.25948274"
}
},
count {
heavy-atom 44,
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
}
}
}