PC-Compounds ::= {
{
id {
id cid 60192440
},
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
},
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,
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
}
},
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,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
25,
25,
26,
26,
26,
27,
27,
28,
28,
30,
30,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
23,
59,
24,
29,
33,
9,
31,
11,
16,
17,
12,
13,
24,
18,
22,
26,
24,
30,
57,
32,
11,
12,
13,
14,
36,
37,
38,
39,
40,
41,
18,
21,
17,
19,
20,
42,
18,
23,
43,
44,
45,
20,
46,
47,
48,
49,
22,
25,
27,
50,
51,
28,
52,
53,
54,
55,
29,
56,
29,
58,
31,
32,
34,
35,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 5,
top 18,
bottom 23,
below 43,
parity clockwise,
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
},
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 },
{ 65555, 10, -4 },
{ 79697, 10, -4 },
{ 63966, 10, -4 },
{ 98606, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 63966, 10, -4 },
{ 103607, 10, -4 },
{ 108607, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 51397, 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 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 100211, 10, -4 },
{ 77995, 10, -4 },
{ 93932, 10, -4 },
{ 85961, 10, -4 },
{ 98857, 10, -4 },
{ 108356, 10, -4 },
{ 114433, 10, -4 },
{ 109683, 10, -4 },
{ 70505, 10, -4 },
{ 6652, 10, -3 },
{ 54128, 10, -4 },
{ 5729, 10, -3 },
{ 49471, 10, -4 },
{ 45504, 10, -4 },
{ 34771, 10, -4 },
{ 86655, 10, -4 },
{ 37635, 10, -4 },
{ 81286, 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 {
{ 41665, 10, -4 },
{ -22477, 10, -4 },
{ 5329, 10, -4 },
{ -47865, 10, -4 },
{ 21665, 10, -4 },
{ -7477, 10, -4 },
{ 24713, 10, -4 },
{ -22477, 10, -4 },
{ -47865, 10, -4 },
{ 6665, 10, -4 },
{ 11665, 10, -4 },
{ -406, 10, -4 },
{ -406, 10, -4 },
{ 11665, 10, -4 },
{ 21665, 10, -4 },
{ 26665, 10, -4 },
{ 26665, 10, -4 },
{ 21665, 10, -4 },
{ 13005, 10, -4 },
{ 21665, 10, -4 },
{ 8618, 10, -4 },
{ 16665, 10, -4 },
{ 36665, 10, -4 },
{ -17477, 10, -4 },
{ -902, 10, -4 },
{ 34218, 10, -4 },
{ 15751, 10, -4 },
{ -2055, 10, -4 },
{ 6328, 10, -4 },
{ -32477, 10, -4 },
{ -38355, 10, -4 },
{ -38355, 10, -4 },
{ -3787, 10, -4 },
{ -35264, 10, -4 },
{ -35264, 10, -4 },
{ 5839, 10, -4 },
{ 12742, 10, -4 },
{ 3978, 10, -4 },
{ -479, 10, -3 },
{ -479, 10, -3 },
{ 3978, 10, -4 },
{ 27654, 10, -4 },
{ 29765, 10, -4 },
{ 31415, 10, -4 },
{ 31415, 10, -4 },
{ 902, 10, -3 },
{ 902, 10, -3 },
{ 19545, 10, -4 },
{ 27771, 10, -4 },
{ 42491, 10, -4 },
{ 35589, 10, -4 },
{ -5878, 10, -4 },
{ 36144, 10, -4 },
{ 40111, 10, -4 },
{ 32292, 10, -4 },
{ 20812, 10, -4 },
{ -19377, 10, -4 },
{ -7726, 10, -4 },
{ 47865, 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 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
7,
7,
9,
14,
14,
16,
21,
21,
22,
25,
27,
28,
30,
30
},
aid2 {
9,
31,
18,
22,
32,
18,
21,
23,
22,
25,
27,
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 { 805, 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 2
},
{
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 '00000371F07BB800000000000000000000001800580162C000003C40
0000000000005801FC00001E00140800000F2CE19E0633C6F3DC1600A903A47256008288202532
2028D821BF7CDA8E76FAC4F1BB9471A86EC69BD8E96790D0F30FA0000002000200004000000400
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 "(1S)-2-(cyclopropylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-1
-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[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 "(1S)-2-(cyclopropylmethyl)-N-(3,5-dimethyl-4-isoxazolyl)-1
-(hydroxymethyl)-7-methoxy-9-methyl-1
'-spiro[1,3-dihydropyrido[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 "(1S)-2-(cyclopropylmethyl)-N-(3,5-dimethyl-1
,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[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 "(1S)-2-(cyclopropylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl
)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-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 "(1S)-2-(cyclopropylmethyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl
)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-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 "(1S)-2-(cyclopropylmethyl)-N-(3,5-dimethylisoxazol-4-yl)-7
-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-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/C26H33N5O4/c1-15-23(16(2)35-28-15)27-25(33)31-13-
26(14-31)12-30(10-17-5-6-17)21(11-32)24-22(26)19-8-7-18(34-4)9-20(19)29(24)3/h
7-9,17,21,32H,5-6,10-14H2,1-4H3,(H,27,33)/t21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZTYLYBNEBJUKSD-OAQYLSRUSA-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 "479.25325455"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H33N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "479.6"
},
{
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(N4C)C=C(C=C5)
OC)CO)CC6CC6"
},
{
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(N4C)C=C(
C=C5)OC)CO)CC6CC6"
},
{
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 { 96, 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 "479.25325455"
}
},
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
}
}
}