PC-Compounds ::= {
{
id {
id cid 60192288
},
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
},
element {
f,
o,
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,
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,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
25,
25,
26,
26,
26,
27,
27,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35
},
aid2 {
36,
21,
56,
22,
24,
28,
31,
11,
15,
22,
17,
18,
24,
16,
20,
48,
24,
30,
57,
11,
12,
13,
14,
37,
38,
16,
19,
17,
39,
40,
18,
41,
42,
16,
21,
43,
44,
45,
46,
47,
20,
23,
25,
49,
50,
26,
27,
51,
28,
52,
29,
53,
54,
28,
55,
58,
59,
60,
32,
33,
61,
62,
63,
34,
64,
35,
65,
36,
66,
36,
67
},
order {
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 6,
top 21,
bottom 16,
below 43,
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,
66,
67
},
conformers {
{
x {
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 89946, 10, -4 },
{ 63966, 10, -4 },
{ 2411, 10, -3 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 54503, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 72626, 10, -4 },
{ 63966, 10, -4 },
{ 63966, 10, -4 },
{ 81286, 10, -4 },
{ 54503, 10, -4 },
{ 48667, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 5043, 10, -3 },
{ 72626, 10, -4 },
{ 38353, 10, -4 },
{ 98606, 10, -4 },
{ 4014, 10, -3 },
{ 3406, 10, -3 },
{ 107267, 10, -4 },
{ 81286, 10, -4 },
{ 2, 10, 0 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 89946, 10, -4 },
{ 72626, 10, -4 },
{ 81286, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 61845, 10, -4 },
{ 5786, 10, -3 },
{ 87392, 10, -4 },
{ 83406, 10, -4 },
{ 77995, 10, -4 },
{ 5786, 10, -3 },
{ 61845, 10, -4 },
{ 83406, 10, -4 },
{ 87392, 10, -4 },
{ 52577, 10, -4 },
{ 78732, 10, -4 },
{ 74746, 10, -4 },
{ 54128, 10, -4 },
{ 34771, 10, -4 },
{ 94621, 10, -4 },
{ 102592, 10, -4 },
{ 37635, 10, -4 },
{ 63966, 10, -4 },
{ 86655, 10, -4 },
{ 110367, 10, -4 },
{ 112636, 10, -4 },
{ 104167, 10, -4 },
{ 14348, 10, -4 },
{ 17452, 10, -4 },
{ 25652, 10, -4 },
{ 95316, 10, -4 },
{ 67256, 10, -4 },
{ 95316, 10, -4 },
{ 67256, 10, -4 }
},
y {
{ -581, 10, -2 },
{ 519, 10, -2 },
{ 469, 10, -2 },
{ -181, 10, -2 },
{ 15564, 10, -4 },
{ 319, 10, -2 },
{ -31, 10, -2 },
{ 34947, 10, -4 },
{ -181, 10, -2 },
{ 169, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ 369, 10, -2 },
{ 319, 10, -2 },
{ 19, 10, -2 },
{ 19, 10, -2 },
{ 18853, 10, -4 },
{ 269, 10, -2 },
{ 469, 10, -2 },
{ 369, 10, -2 },
{ 9333, 10, -4 },
{ -131, 10, -2 },
{ 25986, 10, -4 },
{ 319, 10, -2 },
{ 818, 10, -3 },
{ 16562, 10, -4 },
{ 369, 10, -2 },
{ -281, 10, -2 },
{ 6448, 10, -4 },
{ -331, 10, -2 },
{ -331, 10, -2 },
{ -431, 10, -2 },
{ -431, 10, -2 },
{ -481, 10, -2 },
{ 16074, 10, -4 },
{ 22977, 10, -4 },
{ 17726, 10, -4 },
{ 10823, 10, -4 },
{ 10823, 10, -4 },
{ 17726, 10, -4 },
{ 4, 10, 0 },
{ 2977, 10, -4 },
{ -3926, 10, -4 },
{ -3926, 10, -4 },
{ 2977, 10, -4 },
{ 40841, 10, -4 },
{ 45823, 10, -4 },
{ 52726, 10, -4 },
{ 4356, 10, -4 },
{ 31046, 10, -4 },
{ 27151, 10, -4 },
{ 27151, 10, -4 },
{ 2509, 10, -4 },
{ 581, 10, -2 },
{ -15, 10, -1 },
{ 31531, 10, -4 },
{ 4, 10, 0 },
{ 42269, 10, -4 },
{ 8996, 10, -4 },
{ 796, 10, -4 },
{ 39, 10, -2 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -462, 10, -2 },
{ -462, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
12,
12,
15,
19,
19,
20,
23,
25,
27,
30,
30,
32,
33,
34,
35
},
aid2 {
16,
20,
16,
19,
21,
20,
23,
25,
27,
28,
28,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 799, 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 4
},
{
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 '00000371E07BB9000000000000000000000000000001600000003C78
8100000000005801F400001F00100800000E2CE19E0E33C6F3C99600A803257254008288202122
200899213E6C988E76E2C4B19B9470286ED61BD8E82790D0F30FA0000002000200004000000400
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)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-prop
anoyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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 "(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(1-o
xopropyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]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)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-
methoxy-2-propanoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-p
iperidine]-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 "(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-prop
anoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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 "(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-prop
anoyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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 "(1R)-N-(4-fluorophenyl)-7-methoxy-1-methylol-2-propionyl-s
piro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-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/C27H31FN4O4/c1-3-23(34)32-16-27(10-12-31(13-11-27
)26(35)29-18-6-4-17(28)5-7-18)24-20-9-8-19(36-2)14-21(20)30-25(24)22(32)15-33/
h4-9,14,22,30,33H,3,10-13,15-16H2,1-2H3,(H,29,35)/t22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CDDQZCPNXADXOW-QFIPXVFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "494.23293364"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H31FN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "494.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N1CC2(CCN(CC2)C(=O)NC3=CC=C(C=C3)F)C4=C(C1CO)NC5=C4
C=CC(=C5)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=O)N1CC2(CCN(CC2)C(=O)NC3=CC=C(C=C3)F)C4=C([C@@H]1CO)N
C5=C4C=CC(=C5)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 { 979, 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 "494.23293364"
}
},
count {
heavy-atom 36,
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
}
}
}