PC-Compounds ::= {
{
id {
id cid 60190035
},
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
},
element {
s,
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,
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,
1,
1,
4,
4,
5,
6,
6,
7,
7,
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,
22,
22,
23,
23,
23,
25,
25,
26,
26,
27,
27,
27,
28,
28,
30,
30,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
2,
3,
8,
23,
22,
55,
24,
29,
33,
12,
31,
14,
15,
16,
19,
24,
18,
21,
43,
24,
30,
54,
32,
14,
15,
16,
17,
36,
37,
38,
39,
40,
41,
18,
20,
19,
22,
42,
21,
25,
26,
44,
45,
27,
46,
47,
28,
48,
29,
49,
50,
51,
52,
29,
53,
31,
32,
34,
35,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
order {
double,
double,
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 9,
top 22,
bottom 18,
below 42,
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
},
conformers {
{
x {
{ 72626, 10, -4 },
{ 82626, 10, -4 },
{ 62626, 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 },
{ 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 },
{ 81286, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 107267, 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 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 78186, 10, -4 },
{ 86655, 10, -4 },
{ 84386, 10, -4 },
{ 37635, 10, -4 },
{ 98606, 10, -4 },
{ 63966, 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 {
{ -25171, 10, -4 },
{ -25171, 10, -4 },
{ -25171, 10, -4 },
{ 33971, 10, -4 },
{ 28971, 10, -4 },
{ -2365, 10, -4 },
{ 22335, 10, -4 },
{ -15171, 10, -4 },
{ 13971, 10, -4 },
{ 17018, 10, -4 },
{ 13971, 10, -4 },
{ 30995, 10, -4 },
{ -1029, 10, -4 },
{ -81, 10, -2 },
{ -81, 10, -2 },
{ 3971, 10, -4 },
{ 3971, 10, -4 },
{ 13971, 10, -4 },
{ 18971, 10, -4 },
{ 924, 10, -4 },
{ 8971, 10, -4 },
{ 28971, 10, -4 },
{ -35171, 10, -4 },
{ 18971, 10, -4 },
{ -8596, 10, -4 },
{ 8057, 10, -4 },
{ -40171, 10, -4 },
{ -9749, 10, -4 },
{ -1366, 10, -4 },
{ 18971, 10, -4 },
{ 14904, 10, -4 },
{ 28916, 10, -4 },
{ -11481, 10, -4 },
{ 5122, 10, -4 },
{ 35608, 10, -4 },
{ -3716, 10, -4 },
{ -12484, 10, -4 },
{ -12484, 10, -4 },
{ -3716, 10, -4 },
{ -1855, 10, -4 },
{ 5048, 10, -4 },
{ 22071, 10, -4 },
{ 22912, 10, -4 },
{ 27894, 10, -4 },
{ 34797, 10, -4 },
{ -34094, 10, -4 },
{ -40997, 10, -4 },
{ -13573, 10, -4 },
{ 13117, 10, -4 },
{ -4554, 10, -3 },
{ -43271, 10, -4 },
{ -34802, 10, -4 },
{ -1542, 10, -3 },
{ 7771, 10, -4 },
{ 40171, 10, -4 },
{ -8932, 10, -4 },
{ -17133, 10, -4 },
{ -14029, 10, -4 },
{ 3833, 10, -4 },
{ -942, 10, -4 },
{ 6411, 10, -4 },
{ 40215, 10, -4 },
{ 39756, 10, -4 },
{ 31, 10, -1 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
10,
10,
12,
17,
17,
19,
20,
20,
21,
25,
26,
28,
30,
30
},
aid2 {
12,
31,
18,
21,
32,
18,
20,
22,
21,
25,
26,
28,
29,
29,
31,
32
}
}
}
}
}
},
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 { 909, 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 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 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 '00000371E07BB800400000000000000000000000580162C000003C40
0000000000005801FC00001E04144800000E2CE5DE06B3C6F3D99602A903A4725670C288202532
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)-N-(3,5-dimethylisoxazol-4-yl)-1
'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[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
'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-2-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)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1&apos
;-ethylsulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[
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)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1
'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]i
ndole-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)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1
'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[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)-N-(3,5-dimethylisoxazol-4-yl)-1
'-esyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-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/C23H29N5O6S/c1-5-35(31,32)27-10-23(11-27)12-28(22
(30)25-20-13(2)26-34-14(20)3)18(9-29)21-19(23)16-7-6-15(33-4)8-17(16)24-21/h6-
8,18,24,29H,5,9-12H2,1-4H3,(H,25,30)/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DXDVJROCPRKFRC-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 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 "503.18385484"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29N5O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "503.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCS(=O)(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)
NC5=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 "CCS(=O)(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)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 { 149, 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 "503.18385484"
}
},
count {
heavy-atom 35,
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
}
}
}