PC-Compounds ::= {
{
id {
id cid 60193816
},
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 {
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,
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,
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,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
21,
64,
24,
30,
34,
9,
10,
14,
12,
15,
24,
13,
18,
27,
24,
31,
63,
9,
10,
11,
12,
35,
36,
37,
38,
13,
17,
39,
40,
15,
16,
41,
42,
21,
43,
19,
20,
44,
18,
26,
28,
22,
45,
46,
23,
47,
48,
49,
50,
25,
51,
52,
25,
53,
54,
55,
56,
29,
57,
58,
59,
60,
30,
61,
30,
62,
32,
33,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
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,
double,
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,
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,
single
}
},
stereo {
tetrahedral {
center 15,
above 5,
top 21,
bottom 13,
below 43,
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 },
{ 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 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 81286, 10, -4 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 98606, 10, -4 },
{ 89946, 10, -4 },
{ 98606, 10, -4 },
{ 5043, 10, -3 },
{ 51397, 10, -4 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 107267, 10, -4 },
{ 2, 10, 0 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 77995, 10, -4 },
{ 75917, 10, -4 },
{ 7518, 10, -3 },
{ 79166, 10, -4 },
{ 93932, 10, -4 },
{ 85961, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 85961, 10, -4 },
{ 93932, 10, -4 },
{ 104712, 10, -4 },
{ 100727, 10, -4 },
{ 100727, 10, -4 },
{ 104712, 10, -4 },
{ 54128, 10, -4 },
{ 5729, 10, -3 },
{ 49471, 10, -4 },
{ 45504, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 98606, 10, -4 },
{ 63966, 10, -4 },
{ 101897, 10, -4 },
{ 112827, 10, -4 },
{ 121296, 10, -4 },
{ 119027, 10, -4 },
{ 113467, 10, -4 },
{ 107267, 10, -4 },
{ 101067, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ 36471, 10, -4 },
{ 31471, 10, -4 },
{ 135, 10, -4 },
{ -12671, 10, -4 },
{ 16471, 10, -4 },
{ 19518, 10, -4 },
{ 16471, 10, -4 },
{ 1471, 10, -4 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 6471, 10, -4 },
{ 6471, 10, -4 },
{ 16471, 10, -4 },
{ -22671, 10, -4 },
{ 21471, 10, -4 },
{ -27671, 10, -4 },
{ 3424, 10, -4 },
{ 11471, 10, -4 },
{ -37671, 10, -4 },
{ -22671, 10, -4 },
{ 31471, 10, -4 },
{ -42671, 10, -4 },
{ -27671, 10, -4 },
{ 21471, 10, -4 },
{ -37671, 10, -4 },
{ -6096, 10, -4 },
{ 29024, 10, -4 },
{ 10556, 10, -4 },
{ -7249, 10, -4 },
{ 1134, 10, -4 },
{ 21471, 10, -4 },
{ 16471, 10, -4 },
{ 31471, 10, -4 },
{ -8981, 10, -4 },
{ -1216, 10, -4 },
{ -9984, 10, -4 },
{ -9984, 10, -4 },
{ -1216, 10, -4 },
{ 645, 10, -4 },
{ 7548, 10, -4 },
{ -21594, 10, -4 },
{ -28497, 10, -4 },
{ 24571, 10, -4 },
{ -30771, 10, -4 },
{ -36594, 10, -4 },
{ -43497, 10, -4 },
{ -17922, 10, -4 },
{ -17922, 10, -4 },
{ 30394, 10, -4 },
{ 37297, 10, -4 },
{ -4742, 10, -3 },
{ -4742, 10, -3 },
{ -28748, 10, -4 },
{ -21845, 10, -4 },
{ -43497, 10, -4 },
{ -36594, 10, -4 },
{ -11073, 10, -4 },
{ 3095, 10, -3 },
{ 34917, 10, -4 },
{ 27098, 10, -4 },
{ 15617, 10, -4 },
{ -1292, 10, -3 },
{ 10271, 10, -4 },
{ 42671, 10, -4 },
{ 24571, 10, -4 },
{ 11102, 10, -4 },
{ 13371, 10, -4 },
{ 2184, 10, -3 },
{ 31471, 10, -4 },
{ 37671, 10, -4 },
{ 31471, 10, -4 },
{ -6432, 10, -4 },
{ -14633, 10, -4 },
{ -11529, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
11,
11,
15,
17,
17,
18,
26,
28,
29
},
aid2 {
13,
18,
13,
17,
21,
18,
26,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 721, 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 '00000371F07BB0000000000000000000000000005801600000003C60
8000000000005801F000001E00100800000F2CE19E0633C6F3CC1600A803246254008288202122
2008D8A03E6C988E76E2C4F19B9470286ED61BD8E80790D0F30FA0000002000200004000000400
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)-1
'-(cyclohexylmethyl)-1-(hydroxymethyl)-N-isopropyl-7-methoxy-9-methyl-spiro[1,
3-dihydropyrido[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 "(1R)-1
'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-yl-2-spir
o[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)-1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7
-methoxy-9-methyl-N-propan-2-ylspiro[1,3-dihydropyrido[3,4-b]indole-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 "(1R)-1
'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-ylspiro[1
,3-dihydropyrido[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 "(1R)-1
'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propan-2-yl-spiro[
1,3-dihydropyrido[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 "(1R)-1
'-(cyclohexylmethyl)-N-isopropyl-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihyd
ro-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/C27H40N4O3/c1-18(2)28-26(33)31-17-27(15-30(16-27)
13-19-8-6-5-7-9-19)24-21-11-10-20(34-4)12-22(21)29(3)25(24)23(31)14-32/h10-12,
18-19,23,32H,5-9,13-17H2,1-4H3,(H,28,33)/t23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WFVKIAYAFGQGSY-QHCPKHFHSA-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 "468.31004115"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H40N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)NC(=O)N1CC2(CN(C2)CC3CCCCC3)C4=C(C1CO)N(C5=C4C=CC(=C5
)OC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)NC(=O)N1CC2(CN(C2)CC3CCCCC3)C4=C([C@@H]1CO)N(C5=C4C=C
C(=C5)OC)C"
},
{
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 "468.31004115"
}
},
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
}
}
}