PC-Compounds ::= {
{
id {
id cid 60184259
},
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 {
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
22,
23,
23,
25,
25,
26,
26,
28,
28,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
21,
54,
24,
27,
31,
9,
29,
11,
15,
22,
17,
18,
24,
16,
20,
45,
24,
28,
55,
30,
11,
12,
13,
14,
34,
35,
16,
19,
17,
36,
37,
18,
38,
39,
16,
21,
40,
41,
42,
43,
44,
20,
23,
25,
46,
47,
48,
49,
50,
26,
51,
27,
52,
27,
53,
29,
30,
32,
33,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 5,
top 21,
bottom 16,
below 40,
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 {
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 76286, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 81286, 10, -4 },
{ 86286, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 72626, 10, -4 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 73196, 10, -4 },
{ 89376, 10, -4 },
{ 2, 10, 0 },
{ 63685, 10, -4 },
{ 98887, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 61845, 10, -4 },
{ 5786, 10, -3 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 77995, 10, -4 },
{ 5786, 10, -3 },
{ 61845, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 52577, 10, -4 },
{ 70505, 10, -4 },
{ 6652, 10, -3 },
{ 93046, 10, -4 },
{ 95316, 10, -4 },
{ 86846, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 81286, 10, -4 },
{ 86655, 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 }
},
y {
{ 44594, 10, -4 },
{ -25406, 10, -4 },
{ 8258, 10, -4 },
{ -50794, 10, -4 },
{ 24594, 10, -4 },
{ -10406, 10, -4 },
{ 27642, 10, -4 },
{ -25406, 10, -4 },
{ -50794, 10, -4 },
{ 9594, 10, -4 },
{ 14594, 10, -4 },
{ 14594, 10, -4 },
{ 4594, 10, -4 },
{ 4594, 10, -4 },
{ 29594, 10, -4 },
{ 24594, 10, -4 },
{ -5406, 10, -4 },
{ -5406, 10, -4 },
{ 11547, 10, -4 },
{ 19594, 10, -4 },
{ 39594, 10, -4 },
{ 29594, 10, -4 },
{ 2027, 10, -4 },
{ -20406, 10, -4 },
{ 1868, 10, -3 },
{ 874, 10, -4 },
{ 9257, 10, -4 },
{ -35406, 10, -4 },
{ -41284, 10, -4 },
{ -41284, 10, -4 },
{ -858, 10, -4 },
{ -38194, 10, -4 },
{ -38194, 10, -4 },
{ 8768, 10, -4 },
{ 15671, 10, -4 },
{ 1042, 10, -3 },
{ 3518, 10, -4 },
{ 3518, 10, -4 },
{ 1042, 10, -3 },
{ 32694, 10, -4 },
{ -4329, 10, -4 },
{ -11232, 10, -4 },
{ -11232, 10, -4 },
{ -4329, 10, -4 },
{ 33535, 10, -4 },
{ 4542, 10, -3 },
{ 38518, 10, -4 },
{ 24225, 10, -4 },
{ 32694, 10, -4 },
{ 34964, 10, -4 },
{ -2949, 10, -4 },
{ 2374, 10, -3 },
{ -4797, 10, -4 },
{ 50794, 10, -4 },
{ -22306, 10, -4 },
{ 1691, 10, -4 },
{ -651, 10, -3 },
{ -3406, 10, -4 },
{ -32297, 10, -4 },
{ -36278, 10, -4 },
{ -4409, 10, -3 },
{ -4409, 10, -3 },
{ -36278, 10, -4 },
{ -32297, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
7,
9,
12,
12,
15,
19,
19,
20,
23,
25,
26,
28,
28
},
aid2 {
9,
29,
16,
20,
30,
16,
19,
21,
20,
23,
25,
26,
27,
27,
29,
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 { 717, 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 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 3
},
{
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 '00000371E07BB800000000000000000000000000000162C000003C58
8000000000005801FC00001E00140800000E2CE19E0633C6F3D99600A903A47256008288202532
20289921BF7CDA8E76FAC4B1BB9471A86ED69BD8E96790D0F30FA0000002000200004000000400
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-(hydroxymethyl)-7-met
hoxy-2-methyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-met
hoxy-2-methyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]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-(hyd
roxymethyl)-7-methoxy-2-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-
4,4'-piperidine]-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)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-
methoxy-2-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-
methoxy-2-methyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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)-N-(3,5-dimethylisoxazol-4-yl)-7-methoxy-2-methyl-1-me
thylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-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/C24H31N5O4/c1-14-21(15(2)33-27-14)26-23(31)29-9-7
-24(8-10-29)13-28(3)19(12-30)22-20(24)17-6-5-16(32-4)11-18(17)25-22/h5-6,11,19
,25,30H,7-10,12-13H2,1-4H3,(H,26,31)/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XPFALIQJCJQKPN-IBGZPJMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 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 "453.23760449"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H31N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "453.5"
},
{
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)N2CCC3(CC2)CN(C(C4=C3C5=C(N4)C=C(C=C5
)OC)CO)C"
},
{
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)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4)C=C(
C=C5)OC)CO)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 { 107, 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 "453.23760449"
}
},
count {
heavy-atom 33,
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
}
}
}