PC-Compounds ::= {
{
id {
id cid 60192338
},
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,
69,
70,
71,
72
},
element {
s,
f,
o,
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,
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,
1,
1,
1,
2,
3,
3,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
25,
25,
26,
26,
27,
27,
28,
28,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
40,
40
},
aid2 {
4,
5,
9,
27,
41,
23,
60,
24,
29,
38,
15,
18,
24,
19,
20,
17,
22,
53,
24,
32,
59,
13,
14,
15,
16,
19,
42,
43,
20,
44,
45,
46,
47,
17,
21,
18,
23,
48,
49,
50,
51,
52,
22,
25,
26,
54,
55,
28,
56,
29,
57,
30,
31,
29,
58,
33,
61,
34,
62,
36,
37,
35,
63,
35,
64,
65,
39,
66,
40,
67,
68,
69,
70,
41,
71,
41,
72
},
order {
double,
double,
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 8,
top 17,
bottom 23,
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,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 74355, 10, -4 },
{ 134977, 10, -4 },
{ 65695, 10, -4 },
{ 84355, 10, -4 },
{ 64355, 10, -4 },
{ 91675, 10, -4 },
{ 2584, 10, -3 },
{ 83015, 10, -4 },
{ 74355, 10, -4 },
{ 56232, 10, -4 },
{ 100336, 10, -4 },
{ 74355, 10, -4 },
{ 65695, 10, -4 },
{ 83015, 10, -4 },
{ 83015, 10, -4 },
{ 65695, 10, -4 },
{ 65695, 10, -4 },
{ 74355, 10, -4 },
{ 65695, 10, -4 },
{ 83015, 10, -4 },
{ 56232, 10, -4 },
{ 50396, 10, -4 },
{ 74355, 10, -4 },
{ 91675, 10, -4 },
{ 52159, 10, -4 },
{ 40082, 10, -4 },
{ 74355, 10, -4 },
{ 41869, 10, -4 },
{ 3579, 10, -3 },
{ 83015, 10, -4 },
{ 65695, 10, -4 },
{ 108996, 10, -4 },
{ 83015, 10, -4 },
{ 65695, 10, -4 },
{ 74355, 10, -4 },
{ 108996, 10, -4 },
{ 117656, 10, -4 },
{ 2, 10, 0 },
{ 117656, 10, -4 },
{ 126316, 10, -4 },
{ 126316, 10, -4 },
{ 63574, 10, -4 },
{ 59589, 10, -4 },
{ 89121, 10, -4 },
{ 85136, 10, -4 },
{ 85136, 10, -4 },
{ 89121, 10, -4 },
{ 79724, 10, -4 },
{ 59589, 10, -4 },
{ 63574, 10, -4 },
{ 85136, 10, -4 },
{ 89121, 10, -4 },
{ 54306, 10, -4 },
{ 80461, 10, -4 },
{ 76475, 10, -4 },
{ 55857, 10, -4 },
{ 36501, 10, -4 },
{ 39364, 10, -4 },
{ 100336, 10, -4 },
{ 65695, 10, -4 },
{ 88384, 10, -4 },
{ 60325, 10, -4 },
{ 88384, 10, -4 },
{ 60325, 10, -4 },
{ 74355, 10, -4 },
{ 103627, 10, -4 },
{ 117656, 10, -4 },
{ 25033, 10, -4 },
{ 16379, 10, -4 },
{ 14967, 10, -4 },
{ 117656, 10, -4 },
{ 131686, 10, -4 }
},
y {
{ -206, 10, -2 },
{ 444, 10, -2 },
{ 444, 10, -2 },
{ -206, 10, -2 },
{ -206, 10, -2 },
{ 394, 10, -2 },
{ 8064, 10, -4 },
{ 244, 10, -2 },
{ -106, 10, -2 },
{ 27447, 10, -4 },
{ 244, 10, -2 },
{ 94, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ 144, 10, -2 },
{ 144, 10, -2 },
{ 244, 10, -2 },
{ 294, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 11353, 10, -4 },
{ 194, 10, -2 },
{ 394, 10, -2 },
{ 294, 10, -2 },
{ 1833, 10, -4 },
{ 18486, 10, -4 },
{ -306, 10, -2 },
{ 68, 10, -3 },
{ 9062, 10, -4 },
{ -356, 10, -2 },
{ -356, 10, -2 },
{ 294, 10, -2 },
{ -456, 10, -2 },
{ -456, 10, -2 },
{ -506, 10, -2 },
{ 394, 10, -2 },
{ 244, 10, -2 },
{ 16182, 10, -4 },
{ 444, 10, -2 },
{ 294, 10, -2 },
{ 394, 10, -2 },
{ 10226, 10, -4 },
{ 3323, 10, -4 },
{ 3323, 10, -4 },
{ 10226, 10, -4 },
{ 8574, 10, -4 },
{ 15477, 10, -4 },
{ 325, 10, -2 },
{ -4523, 10, -4 },
{ -11426, 10, -4 },
{ -11426, 10, -4 },
{ -4523, 10, -4 },
{ 3334, 10, -3 },
{ 38323, 10, -4 },
{ 45226, 10, -4 },
{ -3144, 10, -4 },
{ 23546, 10, -4 },
{ -4991, 10, -4 },
{ 182, 10, -2 },
{ 506, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -487, 10, -2 },
{ -487, 10, -2 },
{ -568, 10, -2 },
{ 425, 10, -2 },
{ 182, 10, -2 },
{ 19802, 10, -4 },
{ 21215, 10, -4 },
{ 12561, 10, -4 },
{ 506, 10, -2 },
{ 263, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
16,
16,
18,
21,
21,
22,
25,
26,
27,
27,
28,
30,
31,
32,
32,
33,
34,
36,
37,
39,
40
},
aid2 {
17,
22,
17,
21,
23,
22,
25,
26,
28,
29,
30,
31,
29,
33,
34,
36,
37,
35,
35,
39,
40,
41,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 102, 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 7
},
{
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 '00000371E07BB9004000000000000000000000000001600000003C78
C102000000005801F400001F04104800000E2CE1DE0E33C7F3C99602A80324625470C288302122
200899383E6C988E76E2C4B19B9470286ED61BD8E82790D0F30FA0000002000200004000000400
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
'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-d
ihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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
'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-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 "(1S)-1'-(benzenesulfonyl)-N-(4-fluoroph
enyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indo
le-4,4'-piperidine]-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
'-(benzenesulfonyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-di
hydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-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)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1
'-(phenylsulfonyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4
'-piperidine]-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
'-besyl-N-(4-fluorophenyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carb
oline-4,4'-piperidine]-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/C30H31FN4O5S/c1-40-22-11-12-24-25(17-22)33-28-26(
18-36)35(29(37)32-21-9-7-20(31)8-10-21)19-30(27(24)28)13-15-34(16-14-30)41(38,
39)23-5-3-2-4-6-23/h2-12,17,26,33,36H,13-16,18-19H2,1H3,(H,32,37)/t26-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JYAIXQDGEWIMSB-AREMUKBSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "578.19991944"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H31FN4O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "578.7"
},
{
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(CC34CCN(CC4)S(=O)(=O)C5=CC=CC=
C5)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(CC34CCN(CC4)S(=O)(=O)C5=CC
=CC=C5)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 { 123, 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 "578.19991944"
}
},
count {
heavy-atom 41,
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
}
}
}