PC-Compounds ::= {
{
id {
id cid 60190236
},
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 {
f,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
16,
16,
17,
17,
17,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24,
24,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
31,
31,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
30,
19,
51,
20,
25,
34,
10,
11,
20,
12,
14,
17,
15,
18,
42,
20,
26,
49,
10,
11,
12,
13,
35,
36,
37,
38,
39,
40,
15,
16,
15,
19,
41,
18,
21,
23,
43,
44,
22,
45,
46,
24,
47,
25,
48,
27,
28,
25,
50,
29,
52,
53,
30,
54,
31,
55,
33,
56,
57,
32,
32,
58,
59,
60,
61,
62,
63,
64,
65
},
order {
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 6,
top 15,
bottom 19,
below 41,
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
},
conformers {
{
x {
{ 107267, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 81286, 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 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 72626, 10, -4 },
{ 5043, 10, -3 },
{ 38353, 10, -4 },
{ 98606, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 81286, 10, -4 },
{ 98606, 10, -4 },
{ 107267, 10, -4 },
{ 89946, 10, -4 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 115927, 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 },
{ 52577, 10, -4 },
{ 93932, 10, -4 },
{ 85961, 10, -4 },
{ 70505, 10, -4 },
{ 6652, 10, -3 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 86655, 10, -4 },
{ 37635, 10, -4 },
{ 81286, 10, -4 },
{ 7518, 10, -3 },
{ 79166, 10, -4 },
{ 93237, 10, -4 },
{ 107267, 10, -4 },
{ 96052, 10, -4 },
{ 92067, 10, -4 },
{ 121296, 10, -4 },
{ 121296, 10, -4 },
{ 83746, 10, -4 },
{ 89946, 10, -4 },
{ 96146, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 }
},
y {
{ -3529, 10, -4 },
{ 41471, 10, -4 },
{ -22671, 10, -4 },
{ 5135, 10, -4 },
{ -7671, 10, -4 },
{ 21471, 10, -4 },
{ 24518, 10, -4 },
{ -22671, 10, -4 },
{ 6471, 10, -4 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 11471, 10, -4 },
{ 11471, 10, -4 },
{ 26471, 10, -4 },
{ 21471, 10, -4 },
{ 8424, 10, -4 },
{ 26471, 10, -4 },
{ 16471, 10, -4 },
{ 36471, 10, -4 },
{ -17671, 10, -4 },
{ -1096, 10, -4 },
{ 15556, 10, -4 },
{ 21471, 10, -4 },
{ -2249, 10, -4 },
{ 6134, 10, -4 },
{ -32671, 10, -4 },
{ 11471, 10, -4 },
{ 26471, 10, -4 },
{ -37671, 10, -4 },
{ 6471, 10, -4 },
{ 21471, 10, -4 },
{ 11471, 10, -4 },
{ -47671, 10, -4 },
{ -3981, 10, -4 },
{ 3784, 10, -4 },
{ -4984, 10, -4 },
{ -4984, 10, -4 },
{ 3784, 10, -4 },
{ 5645, 10, -4 },
{ 12548, 10, -4 },
{ 29571, 10, -4 },
{ 30412, 10, -4 },
{ 31221, 10, -4 },
{ 31221, 10, -4 },
{ 42297, 10, -4 },
{ 35394, 10, -4 },
{ -6073, 10, -4 },
{ 20617, 10, -4 },
{ -19571, 10, -4 },
{ -792, 10, -3 },
{ 47671, 10, -4 },
{ -31594, 10, -4 },
{ -38497, 10, -4 },
{ 8371, 10, -4 },
{ 32671, 10, -4 },
{ -38748, 10, -4 },
{ -31845, 10, -4 },
{ 24571, 10, -4 },
{ 8371, 10, -4 },
{ -47671, 10, -4 },
{ -53871, 10, -4 },
{ -47671, 10, -4 },
{ -1432, 10, -4 },
{ -9633, 10, -4 },
{ -6529, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
13,
13,
14,
16,
16,
18,
21,
22,
23,
23,
24,
27,
28,
30,
31
},
aid2 {
15,
18,
15,
16,
19,
18,
21,
22,
24,
25,
27,
28,
25,
30,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 72, 10, 1 }
},
{
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 5
},
{
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 6
},
{
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 '00000371E07BB1000000000000000000000000005801600000003C60
8000000000005801F400001F00100800000E2CE19E0E33C6F3C99600A803246254008288202122
200899A03E6C988E76E2C4F19B9470286ED61BD8E80790D0F30FA0000002000200004000000400
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-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methox
y-N-propyl-spiro[3,9-dihydro-1H-pyrido[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-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methox
y-N-propyl-1'-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 "(1S)-2-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7
-methoxy-N-propylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3&ap
os;-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-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methox
y-N-propylspiro[3,9-dihydro-1H-pyrido[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-[(3-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methox
y-N-propyl-spiro[3,9-dihydro-1H-pyrido[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-(3-fluorobenzyl)-7-methoxy-1-methylol-N-propyl-spir
o[3,9-dihydro-1H-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/C26H31FN4O3/c1-3-9-28-25(33)31-15-26(16-31)14-30(
12-17-5-4-6-18(27)10-17)22(13-32)24-23(26)20-8-7-19(34-2)11-21(20)29-24/h4-8,1
0-11,22,29,32H,3,9,12-16H2,1-2H3,(H,28,33)/t22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ASNXJGVJPNQHCI-JOCHJYFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "466.23801903"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H31FN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "466.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC(
=CC=C5)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC(=O)N1CC2(C1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC
5=CC(=CC=C5)F"
},
{
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 { 808, 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 "466.23801903"
}
},
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
}
}
}