PC-Compounds ::= {
{
id {
id cid 60193677
},
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
},
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,
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,
20,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
38,
38,
39
},
aid2 {
37,
21,
67,
19,
22,
32,
36,
11,
12,
22,
13,
16,
19,
15,
18,
26,
22,
33,
66,
11,
12,
13,
14,
40,
41,
42,
43,
44,
45,
15,
17,
16,
21,
46,
18,
25,
27,
20,
23,
24,
47,
48,
49,
28,
50,
51,
29,
52,
53,
31,
54,
55,
56,
57,
32,
58,
30,
59,
60,
30,
61,
62,
63,
64,
32,
65,
34,
35,
37,
68,
38,
69,
70,
71,
72,
39,
39,
73,
74
},
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,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 7,
top 21,
bottom 15,
below 46,
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,
68,
69,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 81286, 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 },
{ 89946, 10, -4 },
{ 98606, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 98606, 10, -4 },
{ 107267, 10, -4 },
{ 5043, 10, -3 },
{ 51397, 10, -4 },
{ 38353, 10, -4 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 115927, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 2, 10, 0 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 81286, 10, -4 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 98606, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 92501, 10, -4 },
{ 96486, 10, -4 },
{ 111252, 10, -4 },
{ 103281, 10, -4 },
{ 54128, 10, -4 },
{ 5729, 10, -3 },
{ 49471, 10, -4 },
{ 45504, 10, -4 },
{ 34771, 10, -4 },
{ 103281, 10, -4 },
{ 111252, 10, -4 },
{ 122033, 10, -4 },
{ 118048, 10, -4 },
{ 118048, 10, -4 },
{ 122033, 10, -4 },
{ 37635, 10, -4 },
{ 86655, 10, -4 },
{ 63966, 10, -4 },
{ 67256, 10, -4 },
{ 95316, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 95316, 10, -4 },
{ 81286, 10, -4 }
},
y {
{ -50171, 10, -4 },
{ 43971, 10, -4 },
{ 38971, 10, -4 },
{ -20171, 10, -4 },
{ 7635, 10, -4 },
{ -5171, 10, -4 },
{ 23971, 10, -4 },
{ 27018, 10, -4 },
{ -20171, 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 },
{ 28971, 10, -4 },
{ 23971, 10, -4 },
{ 38971, 10, -4 },
{ -15171, 10, -4 },
{ 13971, 10, -4 },
{ 28971, 10, -4 },
{ 1404, 10, -4 },
{ 36524, 10, -4 },
{ 18056, 10, -4 },
{ 8971, 10, -4 },
{ 23971, 10, -4 },
{ 13971, 10, -4 },
{ 251, 10, -4 },
{ 8634, 10, -4 },
{ -30171, 10, -4 },
{ -35171, 10, -4 },
{ -35171, 10, -4 },
{ -1481, 10, -4 },
{ -45171, 10, -4 },
{ -45171, 10, -4 },
{ -50171, 10, -4 },
{ 6284, 10, -4 },
{ -2484, 10, -4 },
{ -2484, 10, -4 },
{ 6284, 10, -4 },
{ 8145, 10, -4 },
{ 15048, 10, -4 },
{ 32071, 10, -4 },
{ 30171, 10, -4 },
{ 37894, 10, -4 },
{ 44797, 10, -4 },
{ 15048, 10, -4 },
{ 8145, 10, -4 },
{ 3372, 10, -3 },
{ 3372, 10, -3 },
{ -3573, 10, -4 },
{ 3845, 10, -3 },
{ 42417, 10, -4 },
{ 34598, 10, -4 },
{ 23117, 10, -4 },
{ 4222, 10, -4 },
{ 4222, 10, -4 },
{ 22894, 10, -4 },
{ 29797, 10, -4 },
{ 8145, 10, -4 },
{ 15048, 10, -4 },
{ -542, 10, -3 },
{ -17071, 10, -4 },
{ 50171, 10, -4 },
{ -32071, 10, -4 },
{ -32071, 10, -4 },
{ 1068, 10, -4 },
{ -7133, 10, -4 },
{ -4029, 10, -4 },
{ -48271, 10, -4 },
{ -56371, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
14,
14,
16,
17,
17,
18,
25,
27,
31,
33,
33,
34,
35,
37,
38
},
aid2 {
15,
18,
15,
17,
21,
18,
25,
27,
31,
32,
32,
34,
35,
37,
38,
39,
39
}
}
}
}
}
},
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 { 909, 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 '00000371F07BB9000000000000000000000000005801600000003C60
C100000000005801F400001F00100800000F2CE19E0E33C6F3CC1600A803257254008288202122
2008D8213E6C988E76F2C4F19B9470286ED61BD8E82798D8F38FA0000002000200004000000400
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 "(1R)-2-(cyclohexanecarbonyl)-N-(3-fluorophenyl)-1-(hydroxy
methyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3
'-azetidine]-1'-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 "(1R)-2-[cyclohexyl(oxo)methyl]-N-(3-fluorophenyl)-1-(hydro
xymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[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 "(1R)-2-(cyclohexanecarbonyl)-N-(3-fluorophen
yl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4
,3'-azetidine]-1'-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 "(1R)-2-(cyclohexanecarbonyl)-N-(3-fluorophenyl)-1-(hydroxy
methyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3
'-azetidine]-1'-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 "(1R)-2-cyclohexylcarbonyl-N-(3-fluorophenyl)-1-(hydroxymet
hyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1
'-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 "(1R)-2-(cyclohexanecarbonyl)-N-(3-fluorophenyl)-7-methoxy-
9-methyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,3'-azetidine]-1
'-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/C30H35FN4O4/c1-33-24-14-22(39-2)11-12-23(24)26-27
(33)25(15-36)35(28(37)19-7-4-3-5-8-19)18-30(26)16-34(17-30)29(38)32-21-10-6-9-
20(31)13-21/h6,9-14,19,25,36H,3-5,7-8,15-18H2,1-2H3,(H,32,38)/t25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PJNWSULJKXSRME-VWLOTQADSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "534.26423377"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H35FN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CN(C4)C(=O)NC5=CC(=CC=C5)
F)C(=O)C6CCCCC6)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N(CC34CN(C4)C(=O)NC5=CC(=C
C=C5)F)C(=O)C6CCCCC6)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 { 87, 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 "534.26423377"
}
},
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
}
}
}