PC-Compounds ::= {
{
id {
id cid 60187432
},
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 {
f,
o,
o,
o,
o,
o,
n,
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,
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,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
23,
23,
25,
25,
26,
26,
27,
27,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39
},
aid2 {
40,
23,
56,
22,
24,
28,
35,
12,
31,
14,
15,
22,
16,
19,
24,
18,
21,
48,
22,
29,
53,
24,
30,
55,
32,
14,
15,
16,
17,
41,
42,
43,
44,
45,
46,
18,
20,
19,
23,
47,
21,
25,
26,
49,
50,
27,
51,
28,
52,
28,
54,
31,
32,
33,
34,
36,
37,
38,
57,
39,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
40,
68,
40,
69
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 8,
top 23,
bottom 18,
below 47,
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 {
{ 133248, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 2411, 10, -3 },
{ 76286, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 81286, 10, -4 },
{ 98606, 10, -4 },
{ 86286, 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 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 107267, 10, -4 },
{ 73196, 10, -4 },
{ 89376, 10, -4 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 2, 10, 0 },
{ 63685, 10, -4 },
{ 98887, 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 },
{ 34771, 10, -4 },
{ 86655, 10, -4 },
{ 37635, 10, -4 },
{ 98606, 10, -4 },
{ 63966, 10, -4 },
{ 101897, 10, -4 },
{ 115927, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 65601, 10, -4 },
{ 57789, 10, -4 },
{ 61769, 10, -4 },
{ 100803, 10, -4 },
{ 104783, 10, -4 },
{ 96971, 10, -4 },
{ 115927, 10, -4 },
{ 129957, 10, -4 }
},
y {
{ 41665, 10, -4 },
{ 41665, 10, -4 },
{ -22477, 10, -4 },
{ 36665, 10, -4 },
{ 5329, 10, -4 },
{ -47865, 10, -4 },
{ -7477, 10, -4 },
{ 21665, 10, -4 },
{ 24713, 10, -4 },
{ -22477, 10, -4 },
{ 21665, 10, -4 },
{ -47865, 10, -4 },
{ 6665, 10, -4 },
{ -406, 10, -4 },
{ -406, 10, -4 },
{ 11665, 10, -4 },
{ 11665, 10, -4 },
{ 21665, 10, -4 },
{ 26665, 10, -4 },
{ 8618, 10, -4 },
{ 16665, 10, -4 },
{ -17477, 10, -4 },
{ 36665, 10, -4 },
{ 26665, 10, -4 },
{ -902, 10, -4 },
{ 15751, 10, -4 },
{ -2055, 10, -4 },
{ 6328, 10, -4 },
{ -32477, 10, -4 },
{ 26665, 10, -4 },
{ -38355, 10, -4 },
{ -38355, 10, -4 },
{ 36665, 10, -4 },
{ 21665, 10, -4 },
{ -3787, 10, -4 },
{ -35264, 10, -4 },
{ -35264, 10, -4 },
{ 41665, 10, -4 },
{ 26665, 10, -4 },
{ 36665, 10, -4 },
{ 3978, 10, -4 },
{ -479, 10, -3 },
{ -479, 10, -3 },
{ 3978, 10, -4 },
{ 5839, 10, -4 },
{ 12742, 10, -4 },
{ 29765, 10, -4 },
{ 30606, 10, -4 },
{ 35589, 10, -4 },
{ 42491, 10, -4 },
{ -5878, 10, -4 },
{ 20812, 10, -4 },
{ -19377, 10, -4 },
{ -7726, 10, -4 },
{ 15465, 10, -4 },
{ 47865, 10, -4 },
{ 39765, 10, -4 },
{ 15465, 10, -4 },
{ -1238, 10, -4 },
{ -9439, 10, -4 },
{ -6335, 10, -4 },
{ -29368, 10, -4 },
{ -33349, 10, -4 },
{ -41161, 10, -4 },
{ -41161, 10, -4 },
{ -33349, 10, -4 },
{ -29368, 10, -4 },
{ 47865, 10, -4 },
{ 23565, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
9,
12,
17,
17,
19,
20,
20,
21,
25,
26,
27,
29,
29,
30,
30,
33,
34,
38,
39
},
aid2 {
12,
31,
18,
21,
32,
18,
20,
23,
21,
25,
26,
27,
28,
28,
31,
32,
33,
34,
38,
39,
40,
40
}
}
}
}
}
},
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 { 946, 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 7
},
{
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 4
},
{
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 '00000371E07BB900000000000000000000000000580162C000003C60
8000000000005801FC00001F00140800000E2CE19E0E33C6F3D99600A903A47256008288202532
20289921BF7CDA8E76FAC4F1BB9471A86ED69BD8E96790D0F30FA0000002000200004000000400
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)-N1
'-(3,5-dimethylisoxazol-4-yl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-
spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide"
},
{
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)-N1
'-(3,5-dimethyl-4-isoxazolyl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxys
piro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide"
},
{
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-N'-(3,5-dimethyl-1,2-oxazol-4-yl
)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide"
},
{
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-N
'-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-meth
oxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide"
},
{
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)-N1
'-(3,5-dimethyl-1,2-oxazol-4-yl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-metho
xy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide"
},
{
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)-N-(3,5-dimethylisoxazol-4-yl)-N
'-(4-fluorophenyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,
3'-azetidine]-1',2-dicarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H29FN6O5/c1-15-24(16(2)40-33-15)32-26(37)34-12
-28(13-34)14-35(27(38)30-18-6-4-17(29)5-7-18)22(11-36)25-23(28)20-9-8-19(39-3)
10-21(20)31-25/h4-10,22,31,36H,11-14H2,1-3H3,(H,30,38)(H,32,37)/t22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RGFHOENIHDBENQ-QFIPXVFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "548.21834621"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H29FN6O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "548.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(=NO1)C)NC(=O)N2CC3(C2)CN(C(C4=C3C5=C(N4)C=C(C=C5)O
C)CO)C(=O)NC6=CC=C(C=C6)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(=NO1)C)NC(=O)N2CC3(C2)CN([C@H](C4=C3C5=C(N4)C=C(C=
C5)OC)CO)C(=O)NC6=CC=C(C=C6)F"
},
{
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 { 136, 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 "548.21834621"
}
},
count {
heavy-atom 40,
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
}
}
}