PC-Compounds ::= {
{
id {
id cid 60185142
},
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
},
element {
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
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,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
30,
30,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
19,
64,
22,
29,
33,
9,
13,
15,
10,
11,
22,
14,
18,
26,
22,
30,
63,
9,
10,
11,
12,
37,
38,
39,
40,
41,
42,
14,
17,
14,
19,
43,
16,
44,
45,
20,
21,
46,
18,
25,
27,
47,
48,
23,
49,
50,
24,
51,
52,
24,
53,
54,
55,
56,
28,
57,
58,
59,
60,
29,
61,
29,
62,
31,
32,
34,
65,
35,
66,
67,
68,
69,
36,
70,
36,
71,
72
},
order {
single,
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,
single,
double,
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 4,
top 14,
bottom 19,
below 43,
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
},
conformers {
{
x {
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 65555, 10, -4 },
{ 79697, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 98606, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 99652, 10, -4 },
{ 107742, 10, -4 },
{ 72626, 10, -4 },
{ 109433, 10, -4 },
{ 114433, 10, -4 },
{ 5043, 10, -3 },
{ 51397, 10, -4 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 2, 10, 0 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 77995, 10, -4 },
{ 93932, 10, -4 },
{ 85961, 10, -4 },
{ 98931, 10, -4 },
{ 70505, 10, -4 },
{ 6652, 10, -3 },
{ 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 },
{ 5729, 10, -3 },
{ 49471, 10, -4 },
{ 45504, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 86655, 10, -4 },
{ 81286, 10, -4 },
{ 95316, 10, -4 },
{ 67256, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 95316, 10, -4 },
{ 67256, 10, -4 },
{ 81286, 10, -4 }
},
y {
{ 43971, 10, -4 },
{ -20171, 10, -4 },
{ 7635, 10, -4 },
{ 23971, 10, -4 },
{ -5171, 10, -4 },
{ 27018, 10, -4 },
{ -20171, 10, -4 },
{ 8971, 10, -4 },
{ 13971, 10, -4 },
{ 19, 10, -2 },
{ 19, 10, -2 },
{ 13971, 10, -4 },
{ 28971, 10, -4 },
{ 23971, 10, -4 },
{ 28971, 10, -4 },
{ 23971, 10, -4 },
{ 10924, 10, -4 },
{ 18971, 10, -4 },
{ 38971, 10, -4 },
{ 14026, 10, -4 },
{ 28038, 10, -4 },
{ -15171, 10, -4 },
{ 11947, 10, -4 },
{ 20607, 10, -4 },
{ 1404, 10, -4 },
{ 36524, 10, -4 },
{ 18056, 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 },
{ 8145, 10, -4 },
{ 15048, 10, -4 },
{ 6284, 10, -4 },
{ -2484, 10, -4 },
{ -2484, 10, -4 },
{ 6284, 10, -4 },
{ 32071, 10, -4 },
{ 3372, 10, -3 },
{ 3372, 10, -3 },
{ 30163, 10, -4 },
{ 44797, 10, -4 },
{ 37894, 10, -4 },
{ 14026, 10, -4 },
{ 786, 10, -3 },
{ 31683, 10, -4 },
{ 33408, 10, -4 },
{ 605, 10, -3 },
{ 9425, 10, -4 },
{ 16963, 10, -4 },
{ 25215, 10, -4 },
{ -3573, 10, -4 },
{ 3845, 10, -3 },
{ 42417, 10, -4 },
{ 34598, 10, -4 },
{ 23117, 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 },
{ -48271, 10, -4 },
{ -56371, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
12,
12,
13,
17,
17,
18,
25,
27,
28,
30,
30,
31,
32,
34,
35
},
aid2 {
14,
18,
14,
17,
19,
18,
25,
27,
28,
29,
29,
31,
32,
34,
35,
36,
36
}
}
}
}
}
},
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 { 777, 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 4
},
{
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 '00000371F07BB0000000000000000000000000005801E20000003C60
8000000000005801F400001E00100800000F2CE19E0633C6F3CC1600A803246254008288202122
2008D8203E6C988E76E2C4F19B9470286ED61BD8E82790D0F30FA0000002000200004000000400
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)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-9-m
ethyl-N-phenyl-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 "(1S)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-9-m
ethyl-N-phenyl-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 "(1S)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-7-meth
oxy-9-methyl-N-phenylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-aze
tidine]-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 "(1S)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-9-m
ethyl-N-phenylspiro[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 "(1S)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-7-methoxy-9-m
ethyl-N-phenyl-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 "(1S)-2-(cyclopentylmethyl)-7-methoxy-9-methyl-1-methylol-N
-phenyl-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/C29H36N4O3/c1-31-24-14-22(36-2)12-13-23(24)26-27(
31)25(16-34)32(15-20-8-6-7-9-20)17-29(26)18-33(19-29)28(35)30-21-10-4-3-5-11-2
1/h3-5,10-14,20,25,34H,6-9,15-19H2,1-2H3,(H,30,35)/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 "KBIWILBYYQSWIL-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 { 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 "488.27874102"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H36N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "488.6"
},
{
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)C
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 "CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)NC5=CC=CC=
C5)CC6CCCC6)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 { 7, 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 "488.27874102"
}
},
count {
heavy-atom 36,
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
}
}
}