PC-Compounds ::= {
{
id {
id cid 60185241
},
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
},
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,
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,
5,
5,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39
},
aid2 {
3,
4,
8,
24,
40,
21,
55,
22,
27,
37,
13,
14,
15,
18,
22,
17,
20,
48,
22,
30,
54,
13,
14,
15,
16,
41,
42,
43,
44,
45,
46,
17,
19,
18,
21,
47,
20,
23,
25,
49,
50,
26,
51,
28,
29,
27,
52,
27,
53,
31,
56,
32,
57,
34,
35,
33,
58,
33,
59,
36,
38,
60,
39,
61,
62,
63,
64,
65,
66,
67,
40,
68,
40,
69
},
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,
double,
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,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 9,
top 17,
bottom 21,
below 47,
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
},
conformers {
{
x {
{ 74355, 10, -4 },
{ 134977, 10, -4 },
{ 84355, 10, -4 },
{ 64355, 10, -4 },
{ 65695, 10, -4 },
{ 91675, 10, -4 },
{ 2584, 10, -3 },
{ 74355, 10, -4 },
{ 83015, 10, -4 },
{ 56232, 10, -4 },
{ 100336, 10, -4 },
{ 74355, 10, -4 },
{ 67284, 10, -4 },
{ 81426, 10, -4 },
{ 83015, 10, -4 },
{ 65695, 10, -4 },
{ 65695, 10, -4 },
{ 74355, 10, -4 },
{ 56232, 10, -4 },
{ 50396, 10, -4 },
{ 74355, 10, -4 },
{ 91675, 10, -4 },
{ 52159, 10, -4 },
{ 74355, 10, -4 },
{ 40082, 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 },
{ 74355, 10, -4 },
{ 2, 10, 0 },
{ 117656, 10, -4 },
{ 126316, 10, -4 },
{ 126316, 10, -4 },
{ 629, 10, -2 },
{ 629, 10, -2 },
{ 8581, 10, -3 },
{ 8581, 10, -3 },
{ 85136, 10, -4 },
{ 89121, 10, -4 },
{ 79724, 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 },
{ 60325, 10, -4 },
{ 88384, 10, -4 },
{ 103627, 10, -4 },
{ 117656, 10, -4 },
{ 68155, 10, -4 },
{ 74355, 10, -4 },
{ 80555, 10, -4 },
{ 25033, 10, -4 },
{ 16379, 10, -4 },
{ 14967, 10, -4 },
{ 117656, 10, -4 },
{ 131686, 10, -4 }
},
y {
{ -12671, 10, -4 },
{ 46471, 10, -4 },
{ -12671, 10, -4 },
{ -12671, 10, -4 },
{ 46471, 10, -4 },
{ 41471, 10, -4 },
{ 10135, 10, -4 },
{ -2671, 10, -4 },
{ 26471, 10, -4 },
{ 29518, 10, -4 },
{ 26471, 10, -4 },
{ 11471, 10, -4 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ 16471, 10, -4 },
{ 16471, 10, -4 },
{ 26471, 10, -4 },
{ 31471, 10, -4 },
{ 13424, 10, -4 },
{ 21471, 10, -4 },
{ 41471, 10, -4 },
{ 31471, 10, -4 },
{ 3904, 10, -4 },
{ -22671, 10, -4 },
{ 20556, 10, -4 },
{ 2751, 10, -4 },
{ 11134, 10, -4 },
{ -27671, 10, -4 },
{ -27671, 10, -4 },
{ 31471, 10, -4 },
{ -37671, 10, -4 },
{ -37671, 10, -4 },
{ -42671, 10, -4 },
{ 41471, 10, -4 },
{ 26471, 10, -4 },
{ -52671, 10, -4 },
{ 18253, 10, -4 },
{ 46471, 10, -4 },
{ 31471, 10, -4 },
{ 41471, 10, -4 },
{ 8784, 10, -4 },
{ 16, 10, -4 },
{ 16, 10, -4 },
{ 8784, 10, -4 },
{ 10645, 10, -4 },
{ 17548, 10, -4 },
{ 34571, 10, -4 },
{ 35412, 10, -4 },
{ 40394, 10, -4 },
{ 47297, 10, -4 },
{ -1073, 10, -4 },
{ 25617, 10, -4 },
{ -292, 10, -3 },
{ 20271, 10, -4 },
{ 52671, 10, -4 },
{ -24571, 10, -4 },
{ -24571, 10, -4 },
{ -40771, 10, -4 },
{ -40771, 10, -4 },
{ 44571, 10, -4 },
{ 20271, 10, -4 },
{ -52671, 10, -4 },
{ -58871, 10, -4 },
{ -52671, 10, -4 },
{ 21874, 10, -4 },
{ 23286, 10, -4 },
{ 14632, 10, -4 },
{ 52671, 10, -4 },
{ 28371, 10, -4 }
},
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,
19,
19,
20,
23,
24,
24,
25,
26,
28,
29,
30,
30,
31,
32,
34,
35,
38,
39
},
aid2 {
17,
20,
17,
19,
21,
20,
23,
25,
26,
28,
29,
27,
27,
31,
32,
34,
35,
33,
33,
38,
39,
40,
40
}
}
}
}
}
},
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 { 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 '00000371E07BB9004000000000000000000000005801600000003C60
C100000000005801F400001F04104800000E2CE1DE0E33C7F3C99602A80324625470C288302122
200899383E6C988E76E2C4F19B9470286ED61BD8E82790D0F30FB0000002000200006000000400
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)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1
'-(p-tolylsulfonyl)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)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1
'-(4-methylphenyl)sulfonyl-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)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-
methoxy-1'-(4-methylphenyl)sulfonylspiro[3,9-dihydro-1H-pyrido[3,4
-b]indole-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)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1
'-(4-methylphenyl)sulfonylspiro[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)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1
'-(4-methylphenyl)sulfonyl-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)-N-(4-fluorophenyl)-7-methoxy-1-methylol-1
'-tosyl-spiro[3,9-dihydro-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/C29H29FN4O5S/c1-18-3-10-22(11-4-18)40(37,38)33-15
-29(16-33)17-34(28(36)31-20-7-5-19(30)6-8-20)25(14-35)27-26(29)23-12-9-21(39-2
)13-24(23)32-27/h3-13,25,32,35H,14-17H2,1-2H3,(H,31,36)/t25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ONXWMFUGDMTSFO-RUZDIDTESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.18426937"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H29FN4O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)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 "CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)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 { 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 "564.18426937"
}
},
count {
heavy-atom 40,
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
}
}
}