PC-Compounds ::= {
{
id {
id cid 60192328
},
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
},
element {
f,
o,
o,
o,
o,
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,
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,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
19,
20,
20,
22,
22,
23,
23,
23,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
37,
37,
38,
38
},
aid2 {
39,
20,
56,
19,
21,
26,
35,
11,
12,
19,
13,
16,
21,
15,
18,
47,
21,
28,
55,
11,
12,
13,
14,
40,
41,
42,
43,
44,
45,
15,
17,
16,
20,
46,
18,
22,
24,
23,
48,
49,
25,
50,
27,
51,
52,
26,
53,
26,
54,
29,
30,
31,
32,
33,
57,
34,
58,
37,
59,
38,
60,
36,
61,
36,
62,
63,
64,
65,
66,
39,
67,
39,
68
},
order {
single,
single,
single,
double,
double,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 7,
top 15,
bottom 20,
below 46,
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
},
conformers {
{
x {
{ 133248, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 2411, 10, -3 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 98606, 10, -4 },
{ 72626, 10, -4 },
{ 65555, 10, -4 },
{ 79697, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 81286, 10, -4 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 107267, 10, -4 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 2, 10, 0 },
{ 81286, 10, -4 },
{ 115927, 10, -4 },
{ 124587, 10, -4 },
{ 124587, 10, -4 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 98606, 10, -4 },
{ 63966, 10, -4 },
{ 95316, 10, -4 },
{ 67256, 10, -4 },
{ 101897, 10, -4 },
{ 115927, 10, -4 },
{ 95316, 10, -4 },
{ 67256, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 81286, 10, -4 },
{ 115927, 10, -4 },
{ 129957, 10, -4 }
},
y {
{ 43971, 10, -4 },
{ 43971, 10, -4 },
{ -20171, 10, -4 },
{ 38971, 10, -4 },
{ 7635, 10, -4 },
{ -5171, 10, -4 },
{ 23971, 10, -4 },
{ 27018, 10, -4 },
{ 23971, 10, -4 },
{ 8971, 10, -4 },
{ 19, 10, -2 },
{ 19, 10, -2 },
{ 13971, 10, -4 },
{ 13971, 10, -4 },
{ 23971, 10, -4 },
{ 28971, 10, -4 },
{ 10924, 10, -4 },
{ 18971, 10, -4 },
{ -15171, 10, -4 },
{ 38971, 10, -4 },
{ 28971, 10, -4 },
{ 1404, 10, -4 },
{ -20171, 10, -4 },
{ 18056, 10, -4 },
{ 251, 10, -4 },
{ 8634, 10, -4 },
{ -30171, 10, -4 },
{ 28971, 10, -4 },
{ -35171, 10, -4 },
{ -35171, 10, -4 },
{ 38971, 10, -4 },
{ 23971, 10, -4 },
{ -45171, 10, -4 },
{ -45171, 10, -4 },
{ -1481, 10, -4 },
{ -50171, 10, -4 },
{ 43971, 10, -4 },
{ 28971, 10, -4 },
{ 38971, 10, -4 },
{ 6284, 10, -4 },
{ -2484, 10, -4 },
{ -2484, 10, -4 },
{ 6284, 10, -4 },
{ 8145, 10, -4 },
{ 15048, 10, -4 },
{ 32071, 10, -4 },
{ 32912, 10, -4 },
{ 37894, 10, -4 },
{ 44797, 10, -4 },
{ -3573, 10, -4 },
{ -21248, 10, -4 },
{ -14345, 10, -4 },
{ 23117, 10, -4 },
{ -542, 10, -3 },
{ 17771, 10, -4 },
{ 50171, 10, -4 },
{ -32071, 10, -4 },
{ -32071, 10, -4 },
{ 42071, 10, -4 },
{ 17771, 10, -4 },
{ -48271, 10, -4 },
{ -48271, 10, -4 },
{ 1068, 10, -4 },
{ -7133, 10, -4 },
{ -4029, 10, -4 },
{ -56371, 10, -4 },
{ 50171, 10, -4 },
{ 25871, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
14,
14,
16,
17,
17,
18,
22,
24,
25,
27,
27,
28,
28,
29,
30,
31,
32,
33,
34,
37,
38
},
aid2 {
15,
18,
15,
17,
20,
18,
22,
24,
25,
26,
26,
29,
30,
31,
32,
33,
34,
37,
38,
36,
36,
39,
39
}
}
}
}
}
},
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 { 886, 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 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 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 '00000371E07BB9000000000000000000000000005801600000003C60
C100000000005801F400001F00100800000E2CE19E0E33C6F3C99600A803257254008288202122
200899213E6C988E76F2C4F59B9470286ED61BD8E82798D8F38FA0000002000200004000000400
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
'-(2-phenylacetyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]-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
'-(1-oxo-2-phenylethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]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'-(2-phenylacetyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indol
e-4,3'-azetidine]-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
'-(2-phenylacetyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]-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
'-(2-phenylethanoyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3
'-azetidine]-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
'-(2-phenylacetyl)spiro[3,9-dihydro-1H-beta-carboline-4,3
'-azetidine]-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/C30H29FN4O4/c1-39-22-11-12-23-24(14-22)33-28-25(1
5-36)35(29(38)32-21-9-7-20(31)8-10-21)18-30(27(23)28)16-34(17-30)26(37)13-19-5
-3-2-4-6-19/h2-12,14,25,33,36H,13,15-18H2,1H3,(H,32,38)/t25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XAQJKRDUCBGEHR-RUZDIDTESA-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 "528.21728358"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H29FN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "528.6"
},
{
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)C(=O)CC5=CC=CC=C5)C(
=O)NC6=CC=C(C=C6)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(CC34CN(C4)C(=O)CC5=CC=CC=C
5)C(=O)NC6=CC=C(C=C6)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 { 979, 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 "528.21728358"
}
},
count {
heavy-atom 39,
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
}
}
}