PC-Compounds ::= {
{
id {
id cid 60190037
},
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,
75,
76
},
element {
o,
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,
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,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
19,
19,
20,
20,
20,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
29,
29,
30,
30,
31,
31,
32,
33,
34,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41
},
aid2 {
22,
58,
23,
28,
37,
11,
34,
32,
40,
33,
41,
13,
14,
23,
15,
17,
20,
18,
21,
49,
23,
31,
56,
35,
13,
14,
15,
16,
42,
43,
44,
45,
46,
47,
18,
19,
18,
22,
48,
21,
24,
26,
50,
51,
25,
52,
53,
27,
54,
28,
55,
29,
30,
28,
57,
33,
59,
32,
60,
34,
35,
36,
36,
38,
39,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 8,
top 22,
bottom 18,
below 48,
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,
75,
76
},
conformers {
{
x {
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 76286, 10, -4 },
{ 107267, 10, -4 },
{ 124587, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 81286, 10, -4 },
{ 86286, 10, -4 },
{ 72626, 10, -4 },
{ 65555, 10, -4 },
{ 79697, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 54503, 10, -4 },
{ 89946, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 98606, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 107267, 10, -4 },
{ 98606, 10, -4 },
{ 81286, 10, -4 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 73196, 10, -4 },
{ 89376, 10, -4 },
{ 115927, 10, -4 },
{ 2, 10, 0 },
{ 63685, 10, -4 },
{ 98887, 10, -4 },
{ 115927, 10, -4 },
{ 133248, 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 },
{ 93932, 10, -4 },
{ 85961, 10, -4 },
{ 70505, 10, -4 },
{ 6652, 10, -3 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 86655, 10, -4 },
{ 37635, 10, -4 },
{ 81286, 10, -4 },
{ 107267, 10, -4 },
{ 93237, 10, -4 },
{ 121296, 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 },
{ 112827, 10, -4 },
{ 121296, 10, -4 },
{ 119027, 10, -4 },
{ 130148, 10, -4 },
{ 138617, 10, -4 },
{ 136348, 10, -4 }
},
y {
{ 41665, 10, -4 },
{ -22477, 10, -4 },
{ 5329, 10, -4 },
{ -47865, 10, -4 },
{ -3335, 10, -4 },
{ 26665, 10, -4 },
{ -7477, 10, -4 },
{ 21665, 10, -4 },
{ 24713, 10, -4 },
{ -22477, 10, -4 },
{ -47865, 10, -4 },
{ 6665, 10, -4 },
{ -406, 10, -4 },
{ -406, 10, -4 },
{ 11665, 10, -4 },
{ 11665, 10, -4 },
{ 26665, 10, -4 },
{ 21665, 10, -4 },
{ 8618, 10, -4 },
{ 26665, 10, -4 },
{ 16665, 10, -4 },
{ 36665, 10, -4 },
{ -17477, 10, -4 },
{ -902, 10, -4 },
{ 15751, 10, -4 },
{ 21665, 10, -4 },
{ -2055, 10, -4 },
{ 6328, 10, -4 },
{ 26665, 10, -4 },
{ 11665, 10, -4 },
{ -32477, 10, -4 },
{ 6665, 10, -4 },
{ 21665, 10, -4 },
{ -38355, 10, -4 },
{ -38355, 10, -4 },
{ 11665, 10, -4 },
{ -3787, 10, -4 },
{ -35264, 10, -4 },
{ -35264, 10, -4 },
{ -8335, 10, -4 },
{ 21665, 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 },
{ 31415, 10, -4 },
{ 31415, 10, -4 },
{ 42491, 10, -4 },
{ 35589, 10, -4 },
{ -5878, 10, -4 },
{ 20812, 10, -4 },
{ -19377, 10, -4 },
{ -7726, 10, -4 },
{ 47865, 10, -4 },
{ 32865, 10, -4 },
{ 8565, 10, -4 },
{ 8565, 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 },
{ -13704, 10, -4 },
{ -11435, 10, -4 },
{ -2965, 10, -4 },
{ 16296, 10, -4 },
{ 18565, 10, -4 },
{ 27035, 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 {
4,
4,
9,
9,
11,
16,
16,
17,
19,
19,
21,
24,
25,
26,
26,
27,
29,
30,
31,
31,
32,
33
},
aid2 {
11,
34,
18,
21,
35,
18,
19,
22,
21,
24,
25,
27,
28,
29,
30,
28,
33,
32,
34,
35,
36,
36
}
}
}
}
}
},
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 { 91, 10, 1 }
},
{
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 8
},
{
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 3
},
{
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 7
},
{
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 '00000371F07BB800000000000000000000000000580162C000003C60
8000000000005801FC00001E00140800000E2CE19E0633C6F3D99600A903A47256008288202532
20289921BF7CDA8E77FAC4F1BB9471A86FD69FD8E967B0F0FF0FA000010A000200004000021400
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-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethylisoxaz
ol-4-yl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[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-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-4-iso
xazolyl)-1-(hydroxymethyl)-7-methoxy-1
'-spiro[3,9-dihydro-1H-pyrido[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-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-
dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H
I>-pyrido[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-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-1,2-o
xazol-4-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indol
e-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-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-1,2-o
xazol-4-yl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indo
le-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-(3,5-dimethoxybenzyl)-N-(3,5-dimethylisoxazol-4-yl)
-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-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/C30H35N5O6/c1-17-27(18(2)41-33-17)32-29(37)35-15-
30(16-35)14-34(12-19-8-21(39-4)10-22(9-19)40-5)25(13-36)28-26(30)23-7-6-20(38-
3)11-24(23)31-28/h6-11,25,31,36H,12-16H2,1-5H3,(H,32,37)/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 "JYXKBTOWIVBRMW-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 { 24, 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 "561.25873385"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H35N5O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "561.6"
},
{
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)CC6=CC(=CC(=C6)OC)OC"
},
{
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)CC6=CC(=CC(=C6)OC)OC"
},
{
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 { 125, 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 "561.25873385"
}
},
count {
heavy-atom 41,
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
}
}
}