PC-Compounds ::= {
{
id {
id cid 71760560
},
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
},
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,
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,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
25,
25,
26,
26,
27,
27,
29,
29,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
23,
56,
24,
28,
32,
9,
30,
11,
12,
14,
15,
20,
24,
19,
22,
49,
24,
29,
55,
31,
11,
12,
15,
16,
35,
36,
37,
38,
14,
17,
18,
39,
40,
41,
42,
43,
19,
21,
18,
44,
45,
46,
47,
20,
23,
48,
22,
25,
26,
50,
51,
27,
52,
28,
53,
28,
54,
30,
31,
33,
34,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 20,
above 6,
top 23,
bottom 19,
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
},
conformers {
{
x {
{ 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 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 86286, 10, -4 },
{ 91286, 10, -4 },
{ 63966, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 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 },
{ 82891, 10, -4 },
{ 6652, 10, -3 },
{ 70505, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 81537, 10, -4 },
{ 91036, 10, -4 },
{ 97112, 10, -4 },
{ 92363, 10, -4 },
{ 77995, 10, -4 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 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 {
{ 33301, 10, -4 },
{ 28301, 10, -4 },
{ -3035, 10, -4 },
{ 21665, 10, -4 },
{ -15841, 10, -4 },
{ 13301, 10, -4 },
{ 16348, 10, -4 },
{ 13301, 10, -4 },
{ 30326, 10, -4 },
{ -1699, 10, -4 },
{ -877, 10, -3 },
{ -877, 10, -3 },
{ -30841, 10, -4 },
{ -25841, 10, -4 },
{ 3301, 10, -4 },
{ 3301, 10, -4 },
{ -39501, 10, -4 },
{ -30841, 10, -4 },
{ 13301, 10, -4 },
{ 18301, 10, -4 },
{ 254, 10, -4 },
{ 8301, 10, -4 },
{ 28301, 10, -4 },
{ 18301, 10, -4 },
{ -9266, 10, -4 },
{ 7387, 10, -4 },
{ -10419, 10, -4 },
{ -2036, 10, -4 },
{ 18301, 10, -4 },
{ 14234, 10, -4 },
{ 28246, 10, -4 },
{ -12151, 10, -4 },
{ 4452, 10, -4 },
{ 34938, 10, -4 },
{ -4386, 10, -4 },
{ -13154, 10, -4 },
{ -13154, 10, -4 },
{ -4386, 10, -4 },
{ -24852, 10, -4 },
{ -24764, 10, -4 },
{ -31667, 10, -4 },
{ -2525, 10, -4 },
{ 4378, 10, -4 },
{ -43486, 10, -4 },
{ -43486, 10, -4 },
{ -32962, 10, -4 },
{ -24735, 10, -4 },
{ 21401, 10, -4 },
{ 22242, 10, -4 },
{ 27225, 10, -4 },
{ 34127, 10, -4 },
{ -14242, 10, -4 },
{ 12448, 10, -4 },
{ -1609, 10, -3 },
{ 7101, 10, -4 },
{ 39501, 10, -4 },
{ -9602, 10, -4 },
{ -17803, 10, -4 },
{ -14699, 10, -4 },
{ 3163, 10, -4 },
{ -1612, 10, -4 },
{ 5741, 10, -4 },
{ 39545, 10, -4 },
{ 39086, 10, -4 },
{ 3033, 10, -3 }
},
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,
16,
16,
20,
21,
21,
22,
25,
26,
27,
29,
29
},
aid2 {
9,
30,
19,
22,
31,
19,
21,
23,
22,
25,
26,
27,
28,
28,
30,
31
}
}
}
}
}
},
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 { 774, 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 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 '00000371E07BB800000000000000000000001800580162C000003C40
0000000000005801FC00001E00140800000F2CE19E0633C6F3D99600A903A47256008288202532
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)-1
'-(cyclopropylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-1-(hydroxymethyl)-7-methox
y-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)-1
'-(cyclopropylmethyl)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methox
y-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)-1'-(cyclopropylmethyl)-N-(3,5-dime
thyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-p
yrido[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)-1
'-(cyclopropylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-met
hoxyspiro[3,9-dihydro-1H-pyrido[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
'-(cyclopropylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-met
hoxy-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)-1
'-(cyclopropylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-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/C25H31N5O4/c1-14-22(15(2)34-28-14)27-24(32)30-13-
25(11-29(12-25)9-16-4-5-16)21-18-7-6-17(33-3)8-19(18)26-23(21)20(30)10-31/h6-8
,16,20,26,31H,4-5,9-13H2,1-3H3,(H,27,32)/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 "HTPWLGLVWUSCKT-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 { 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 "465.23760449"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H31N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "465.5"
},
{
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)N2CC3(CN(C3)CC4CC4)C5=C(C2CO)NC6=C5C=
CC(=C6)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(CN(C3)CC4CC4)C5=C([C@@H]2CO)NC6
=C5C=CC(=C6)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 { 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 "465.23760449"
}
},
count {
heavy-atom 34,
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
}
}
}