PC-Compounds ::= {
{
id {
id cid 60186786
},
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,
73,
74,
75,
76
},
element {
s,
f,
o,
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,
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,
1,
1,
1,
2,
3,
3,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
41,
41,
43,
43,
43
},
aid2 {
4,
5,
10,
28,
42,
24,
62,
25,
30,
39,
34,
43,
16,
19,
25,
20,
21,
18,
23,
55,
25,
33,
61,
14,
15,
16,
17,
20,
44,
45,
21,
46,
47,
48,
49,
18,
22,
19,
24,
50,
51,
52,
53,
54,
23,
26,
27,
56,
57,
29,
58,
30,
59,
31,
32,
30,
60,
34,
63,
35,
64,
37,
38,
36,
36,
65,
66,
40,
67,
41,
68,
69,
70,
71,
42,
72,
42,
73,
74,
75,
76
},
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 9,
top 24,
bottom 18,
below 50,
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,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 74355, 10, -4 },
{ 134977, 10, -4 },
{ 65695, 10, -4 },
{ 84355, 10, -4 },
{ 64355, 10, -4 },
{ 91675, 10, -4 },
{ 2584, 10, -3 },
{ 57034, 10, -4 },
{ 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 },
{ 65695, 10, -4 },
{ 83015, 10, -4 },
{ 108996, 10, -4 },
{ 65695, 10, -4 },
{ 83015, 10, -4 },
{ 74355, 10, -4 },
{ 108996, 10, -4 },
{ 117656, 10, -4 },
{ 2, 10, 0 },
{ 117656, 10, -4 },
{ 126316, 10, -4 },
{ 126316, 10, -4 },
{ 57034, 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 },
{ 60325, 10, -4 },
{ 88384, 10, -4 },
{ 88384, 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 },
{ 50834, 10, -4 },
{ 57034, 10, -4 },
{ 63234, 10, -4 }
},
y {
{ -156, 10, -2 },
{ 494, 10, -2 },
{ 494, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ 444, 10, -2 },
{ 13064, 10, -4 },
{ -456, 10, -2 },
{ 294, 10, -2 },
{ -56, 10, -2 },
{ 32447, 10, -4 },
{ 294, 10, -2 },
{ 144, 10, -2 },
{ 94, 10, -2 },
{ 94, 10, -2 },
{ 194, 10, -2 },
{ 194, 10, -2 },
{ 294, 10, -2 },
{ 344, 10, -2 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 16353, 10, -4 },
{ 244, 10, -2 },
{ 444, 10, -2 },
{ 344, 10, -2 },
{ 6833, 10, -4 },
{ 23486, 10, -4 },
{ -256, 10, -2 },
{ 568, 10, -3 },
{ 14062, 10, -4 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ 344, 10, -2 },
{ -406, 10, -2 },
{ -406, 10, -2 },
{ -456, 10, -2 },
{ 444, 10, -2 },
{ 294, 10, -2 },
{ 21182, 10, -4 },
{ 494, 10, -2 },
{ 344, 10, -2 },
{ 444, 10, -2 },
{ -556, 10, -2 },
{ 15226, 10, -4 },
{ 8323, 10, -4 },
{ 8323, 10, -4 },
{ 15226, 10, -4 },
{ 13574, 10, -4 },
{ 20477, 10, -4 },
{ 375, 10, -2 },
{ 477, 10, -4 },
{ -6426, 10, -4 },
{ -6426, 10, -4 },
{ 477, 10, -4 },
{ 3834, 10, -3 },
{ 43323, 10, -4 },
{ 50226, 10, -4 },
{ 1856, 10, -4 },
{ 28546, 10, -4 },
{ 9, 10, -4 },
{ 232, 10, -2 },
{ 556, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -437, 10, -2 },
{ -518, 10, -2 },
{ 475, 10, -2 },
{ 232, 10, -2 },
{ 24802, 10, -4 },
{ 26215, 10, -4 },
{ 17561, 10, -4 },
{ 556, 10, -2 },
{ 313, 10, -2 },
{ -556, 10, -2 },
{ -618, 10, -2 },
{ -556, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
17,
17,
19,
22,
22,
23,
26,
27,
28,
28,
29,
31,
32,
33,
33,
34,
35,
37,
38,
40,
41
},
aid2 {
18,
23,
18,
22,
24,
23,
26,
27,
29,
30,
31,
32,
30,
34,
35,
37,
38,
36,
36,
40,
41,
42,
42
}
}
}
}
}
},
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 { 108, 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 8
},
{
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 '00000371F07BB9004000000000000000000000000001600000003C78
C102000000005801F400001F04104800000E2CE1DE0E33C7F3C99602A80324625470C288302122
200899383E6C988E76E2C4B19B9470286ED61BD8E82790D0F30FA0000006000200004000000C00
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-1
'-(3-methoxyphenyl)sulfonyl-spiro[3,9-dihydro-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 "(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1
'-(3-methoxyphenyl)sulfonyl-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 "(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-
methoxy-1'-(3-methoxyphenyl)sulfonylspiro[3,9-dihydro-1H-pyrido[3,
4-b]indole-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 "(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1
'-(3-methoxyphenyl)sulfonylspiro[3,9-dihydro-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 "(1R)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1
'-(3-methoxyphenyl)sulfonyl-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 "(1R)-N-(4-fluorophenyl)-7-methoxy-1
'-(3-methoxyphenyl)sulfonyl-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-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/C31H33FN4O6S/c1-41-22-4-3-5-24(16-22)43(39,40)35-
14-12-31(13-15-35)19-36(30(38)33-21-8-6-20(32)7-9-21)27(18-37)29-28(31)25-11-1
0-23(42-2)17-26(25)34-29/h3-11,16-17,27,34,37H,12-15,18-19H2,1-2H3,(H,33,38)/t
27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RGUAGNJEWWRMDK-MHZLTWQESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "608.21048412"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H33FN4O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "608.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)CN(C(C4=C3C5=C(N4)C=C(C
=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC=C1)S(=O)(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4)C
=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)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 { 133, 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 "608.21048412"
}
},
count {
heavy-atom 43,
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
}
}
}