PC-Compounds ::= {
{
id {
id cid 60192356
},
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
},
element {
o,
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,
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,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
21,
21,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
29,
29,
29,
30,
30,
31,
31,
31,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
21,
57,
20,
22,
28,
34,
10,
32,
12,
13,
20,
15,
17,
22,
16,
19,
24,
22,
30,
54,
33,
12,
13,
14,
15,
37,
38,
39,
40,
16,
18,
41,
42,
17,
21,
43,
19,
23,
26,
25,
44,
45,
27,
46,
47,
48,
49,
29,
50,
51,
28,
52,
28,
53,
31,
55,
56,
32,
33,
58,
59,
60,
35,
36,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 7,
top 21,
bottom 16,
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
},
conformers {
{
x {
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 2411, 10, -3 },
{ 123094, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 98606, 10, -4 },
{ 118094, 10, -4 },
{ 72626, 10, -4 },
{ 65555, 10, -4 },
{ 79697, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 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 },
{ 51397, 10, -4 },
{ 81286, 10, -4 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 107267, 10, -4 },
{ 89946, 10, -4 },
{ 116402, 10, -4 },
{ 108312, 10, -4 },
{ 2, 10, 0 },
{ 118481, 10, -4 },
{ 100881, 10, -4 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 5729, 10, -3 },
{ 49471, 10, -4 },
{ 45504, 10, -4 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 98606, 10, -4 },
{ 7518, 10, -3 },
{ 79166, 10, -4 },
{ 63966, 10, -4 },
{ 86846, 10, -4 },
{ 95316, 10, -4 },
{ 93046, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 112417, 10, -4 },
{ 11977, 10, -3 },
{ 124546, 10, -4 },
{ 105029, 10, -4 },
{ 96273, 10, -4 },
{ 96732, 10, -4 }
},
y {
{ 36471, 10, -4 },
{ -27671, 10, -4 },
{ 31471, 10, -4 },
{ 135, 10, -4 },
{ 24835, 10, -4 },
{ -12671, 10, -4 },
{ 16471, 10, -4 },
{ 19518, 10, -4 },
{ 16471, 10, -4 },
{ 33495, 10, -4 },
{ 1471, 10, -4 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 6471, 10, -4 },
{ 6471, 10, -4 },
{ 16471, 10, -4 },
{ 21471, 10, -4 },
{ 3424, 10, -4 },
{ 11471, 10, -4 },
{ -22671, 10, -4 },
{ 31471, 10, -4 },
{ 21471, 10, -4 },
{ -6096, 10, -4 },
{ 29024, 10, -4 },
{ -27671, 10, -4 },
{ 10556, 10, -4 },
{ -7249, 10, -4 },
{ 1134, 10, -4 },
{ -37671, 10, -4 },
{ 21471, 10, -4 },
{ -42671, 10, -4 },
{ 17404, 10, -4 },
{ 31416, 10, -4 },
{ -8981, 10, -4 },
{ 7622, 10, -4 },
{ 38108, 10, -4 },
{ -1216, 10, -4 },
{ -9984, 10, -4 },
{ -9984, 10, -4 },
{ -1216, 10, -4 },
{ 645, 10, -4 },
{ 7548, 10, -4 },
{ 24571, 10, -4 },
{ 30394, 10, -4 },
{ 37297, 10, -4 },
{ -11073, 10, -4 },
{ 3095, 10, -3 },
{ 34917, 10, -4 },
{ 27098, 10, -4 },
{ -28748, 10, -4 },
{ -21845, 10, -4 },
{ 15617, 10, -4 },
{ -1292, 10, -3 },
{ 10271, 10, -4 },
{ -36594, 10, -4 },
{ -43497, 10, -4 },
{ 42671, 10, -4 },
{ -4804, 10, -3 },
{ -45771, 10, -4 },
{ -37302, 10, -4 },
{ -6432, 10, -4 },
{ -14633, 10, -4 },
{ -11529, 10, -4 },
{ 6333, 10, -4 },
{ 1558, 10, -4 },
{ 8911, 10, -4 },
{ 42715, 10, -4 },
{ 42256, 10, -4 },
{ 335, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
10,
14,
14,
17,
18,
18,
19,
23,
26,
27,
30,
30
},
aid2 {
10,
32,
16,
19,
33,
16,
18,
21,
19,
23,
26,
27,
28,
28,
32,
33
}
}
}
}
}
},
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 { 838, 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 6
},
{
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 '00000371F07BB800000000000000000000000000580162C000003C40
0000000000005801FC00001E00140800000E2CE19E0633C6F3DC1600A903A57256008288202532
2028D821BF7CDA8E76FAC4F1BB9471A86EC69BD8E96790D0F30FA0000002000200004000000400
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
'-butanoyl-N-(3,5-dimethylisoxazol-4-yl)-1-(hydroxymethyl)-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)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-met
hoxy-9-methyl-1'-(1-oxobutyl)-2-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)-1'-butanoyl-N-(3,5-dimethyl-1,2-ox
azol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]i
ndole-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
'-butanoyl-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-meth
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
'-butanoyl-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-meth
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
'-butyryl-N-(3,5-dimethylisoxazol-4-yl)-7-methoxy-9-methyl-1-methylol-spiro[1,
3-dihydro-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/C26H33N5O5/c1-6-7-21(33)30-12-26(13-30)14-31(25(3
4)27-23-15(2)28-36-16(23)3)20(11-32)24-22(26)18-9-8-17(35-5)10-19(18)29(24)4/h
8-10,20,32H,6-7,11-14H2,1-5H3,(H,27,34)/t20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PBDNYDHNDHFDAV-FQEVSTJZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "495.24816917"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H33N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O)NC
5=C(ON=C5C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=
O)NC5=C(ON=C5C)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 { 113, 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 "495.24816917"
}
},
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
}
}
}