PC-Compounds ::= {
{
id {
id cid 71760650
},
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
},
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
}
},
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,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
24,
24,
25,
25,
26,
26,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33
},
aid2 {
34,
22,
56,
23,
27,
31,
10,
11,
13,
14,
19,
23,
18,
21,
49,
23,
28,
55,
10,
11,
14,
15,
35,
36,
37,
38,
13,
16,
17,
39,
40,
41,
42,
43,
18,
20,
17,
44,
45,
46,
47,
19,
22,
48,
21,
24,
25,
50,
51,
26,
52,
27,
53,
27,
54,
29,
30,
32,
57,
33,
58,
59,
60,
61,
34,
62,
34,
63
},
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,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 6,
top 18,
bottom 22,
below 48,
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
},
conformers {
{
x {
{ 133248, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 2411, 10, -3 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 98606, 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 },
{ 107267, 10, -4 },
{ 115927, 10, -4 },
{ 2, 10, 0 },
{ 115927, 10, -4 },
{ 124587, 10, -4 },
{ 124587, 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 },
{ 101897, 10, -4 },
{ 115927, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 115927, 10, -4 },
{ 129957, 10, -4 }
},
y {
{ 33301, 10, -4 },
{ 33301, 10, -4 },
{ 28301, 10, -4 },
{ -3035, 10, -4 },
{ -15841, 10, -4 },
{ 13301, 10, -4 },
{ 16348, 10, -4 },
{ 13301, 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 },
{ 28301, 10, -4 },
{ 13301, 10, -4 },
{ -12151, 10, -4 },
{ 33301, 10, -4 },
{ 18301, 10, -4 },
{ 28301, 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 },
{ 31401, 10, -4 },
{ 7101, 10, -4 },
{ -9602, 10, -4 },
{ -17803, 10, -4 },
{ -14699, 10, -4 },
{ 39501, 10, -4 },
{ 15201, 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,
15,
15,
19,
20,
20,
21,
24,
25,
26,
28,
28,
29,
30,
32,
33
},
aid2 {
18,
21,
18,
20,
22,
21,
24,
25,
26,
27,
27,
29,
30,
32,
33,
34,
34
}
}
}
}
}
},
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 { 752, 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 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 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 '00000371E07BB1000000000000000000000018005801600000003C60
8000000000005801F400001F00100800000F2CE19E0E33C6F3C99600A803246254008288202122
200899203E6C988E76E2C4F19B9470286ED61BD8E82790D0F30FA0000002000200004000000400
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)-1
'-(cyclopropylmethyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-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 "(1S)-1
'-(cyclopropylmethyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-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 "(1S)-1'-(cyclopropylmethyl)-N-(4-fluoro
phenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]in
dole-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 "(1S)-1
'-(cyclopropylmethyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[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 "(1S)-1
'-(cyclopropylmethyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-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 "(1S)-1
'-(cyclopropylmethyl)-N-(4-fluorophenyl)-7-methoxy-1-methylol-spiro[3,9-dihydr
o-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/C26H29FN4O3/c1-34-19-8-9-20-21(10-19)29-24-22(12-
32)31(25(33)28-18-6-4-17(27)5-7-18)15-26(23(20)24)13-30(14-26)11-16-2-3-16/h4-
10,16,22,29,32H,2-3,11-15H2,1H3,(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 "LAHPWHGHEMXATF-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 { 26, 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 "464.22236896"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H29FN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "464.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)CC5CC5)C(=O)NC6=CC=C
(C=C6)F)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5CC5)C(=O)NC6=
CC=C(C=C6)F)CO"
},
{
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 "464.22236896"
}
},
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
}
}
}