PC-Compounds ::= {
{
id {
id cid 60190156
},
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,
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,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
15,
15,
16,
17,
17,
17,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
16,
20,
57,
19,
29,
32,
9,
10,
19,
11,
13,
16,
14,
18,
41,
9,
10,
11,
12,
33,
34,
35,
36,
37,
38,
14,
15,
14,
20,
39,
18,
25,
17,
21,
22,
40,
27,
26,
42,
43,
23,
44,
45,
24,
46,
47,
24,
48,
49,
50,
51,
28,
52,
30,
53,
54,
29,
55,
29,
56,
31,
58,
59,
60,
61,
62,
63,
64,
65
},
order {
double,
single,
single,
double,
single,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 6,
top 20,
bottom 14,
below 39,
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 {
{ 89946, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 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 },
{ 98606, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 99652, 10, -4 },
{ 107742, 10, -4 },
{ 109433, 10, -4 },
{ 114433, 10, -4 },
{ 5043, 10, -3 },
{ 81286, 10, -4 },
{ 38353, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 89946, 10, -4 },
{ 2, 10, 0 },
{ 61171, 10, -4 },
{ 61171, 10, -4 },
{ 84081, 10, -4 },
{ 84081, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 77995, 10, -4 },
{ 98931, 10, -4 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 93452, 10, -4 },
{ 99004, 10, -4 },
{ 112758, 10, -4 },
{ 104642, 10, -4 },
{ 107517, 10, -4 },
{ 115097, 10, -4 },
{ 119449, 10, -4 },
{ 118582, 10, -4 },
{ 54128, 10, -4 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 34771, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 7518, 10, -3 },
{ 79166, 10, -4 },
{ 86846, 10, -4 },
{ 95316, 10, -4 },
{ 93046, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ 31471, 10, -4 },
{ 36471, 10, -4 },
{ -27671, 10, -4 },
{ 135, 10, -4 },
{ -12671, 10, -4 },
{ 16471, 10, -4 },
{ 19518, 10, -4 },
{ 1471, 10, -4 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 6471, 10, -4 },
{ 6471, 10, -4 },
{ 21471, 10, -4 },
{ 16471, 10, -4 },
{ 3424, 10, -4 },
{ 21471, 10, -4 },
{ 16471, 10, -4 },
{ 11471, 10, -4 },
{ -22671, 10, -4 },
{ 31471, 10, -4 },
{ 6526, 10, -4 },
{ 20538, 10, -4 },
{ 4447, 10, -4 },
{ 13107, 10, -4 },
{ -6096, 10, -4 },
{ -27671, 10, -4 },
{ 10556, 10, -4 },
{ -7249, 10, -4 },
{ 1134, 10, -4 },
{ -37671, 10, -4 },
{ -42671, 10, -4 },
{ -8981, 10, -4 },
{ -1216, 10, -4 },
{ -9984, 10, -4 },
{ -9984, 10, -4 },
{ -1216, 10, -4 },
{ 645, 10, -4 },
{ 7548, 10, -4 },
{ 24571, 10, -4 },
{ 22663, 10, -4 },
{ 25412, 10, -4 },
{ 30394, 10, -4 },
{ 37297, 10, -4 },
{ 6526, 10, -4 },
{ 36, 10, -3 },
{ 24183, 10, -4 },
{ 25908, 10, -4 },
{ -145, 10, -3 },
{ 1925, 10, -4 },
{ 9463, 10, -4 },
{ 17714, 10, -4 },
{ -11073, 10, -4 },
{ -28748, 10, -4 },
{ -21845, 10, -4 },
{ 15617, 10, -4 },
{ -1292, 10, -3 },
{ 42671, 10, -4 },
{ -36594, 10, -4 },
{ -43497, 10, -4 },
{ -4804, 10, -3 },
{ -45771, 10, -4 },
{ -37302, 10, -4 },
{ -6432, 10, -4 },
{ -14633, 10, -4 },
{ -11529, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
12,
12,
13,
15,
15,
18,
25,
27,
28
},
aid2 {
14,
18,
14,
15,
20,
18,
25,
27,
28,
29,
29
}
}
}
}
}
},
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 { 718, 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 4
},
{
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 '00000371F07B38000000000000000000000000005801E20000003C40
0000000000005801F000001E00100800000F2CE19E0632C6F3C99600A803257254008288202122
200899213E6C980E76F2C4F19B94702866D619D8E80798D8F30FA0000002000200004000000400
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 "1-[(1R)-2-(cyclopentanecarbonyl)-1-(hydroxymethyl)-7-metho
xy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]butan-1-one"
},
{
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 "1-[(1R)-2-[cyclopentyl(oxo)methyl]-1-(hydroxymethyl)-7-met
hoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-butanone"
},
{
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 "1-[(1R)-2-(cyclopentanecarbonyl)-1-(hydroxymethyl)-
7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-
1'-yl]butan-1-one"
},
{
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 "1-[(1R)-2-(cyclopentanecarbonyl)-1-(hydroxymethyl)-7-metho
xyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]butan-1-one"
},
{
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 "1-[(1R)-2-cyclopentylcarbonyl-1-(hydroxymethyl)-7-methoxy-
spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]butan-1-one"
},
{
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 "1-[(1R)-2-(cyclopentanecarbonyl)-7-methoxy-1-methylol-spir
o[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1'-yl]butan-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H33N3O4/c1-3-6-21(30)27-13-25(14-27)15-28(24(3
1)16-7-4-5-8-16)20(12-29)23-22(25)18-10-9-17(32-2)11-19(18)26-23/h9-11,16,20,2
6,29H,3-8,12-15H2,1-2H3/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 "ILTDSSRDSAMYCJ-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 { 22, 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 "439.24710654"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H33N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "439.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C5C
CCC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC(=O)N1CC2(C1)CN([C@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O
)C5CCCC5"
},
{
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 { 859, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "439.24710654"
}
},
count {
heavy-atom 32,
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
}
}
}