PC-Compounds ::= {
{
id {
id cid 60187143
},
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
},
element {
s,
f,
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,
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,
6,
6,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39
},
aid2 {
4,
5,
9,
25,
32,
40,
22,
55,
23,
28,
37,
14,
15,
16,
19,
23,
18,
21,
48,
23,
31,
54,
14,
15,
16,
17,
41,
42,
43,
44,
45,
46,
18,
20,
19,
22,
47,
21,
24,
26,
49,
50,
27,
51,
29,
30,
28,
52,
28,
53,
33,
56,
32,
57,
35,
36,
34,
34,
58,
59,
38,
60,
39,
61,
62,
63,
64,
40,
65,
40,
66
},
order {
double,
double,
single,
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,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 10,
top 18,
bottom 22,
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
},
conformers {
{
x {
{ 74355, 10, -4 },
{ 57034, 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 },
{ 83015, 10, -4 },
{ 65695, 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 },
{ 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 },
{ 88384, 10, -4 },
{ 60325, 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 }
},
y {
{ -17671, 10, -4 },
{ -47671, 10, -4 },
{ 41471, 10, -4 },
{ -17671, 10, -4 },
{ -17671, 10, -4 },
{ 41471, 10, -4 },
{ 36471, 10, -4 },
{ 5135, 10, -4 },
{ -7671, 10, -4 },
{ 21471, 10, -4 },
{ 24518, 10, -4 },
{ 21471, 10, -4 },
{ 6471, 10, -4 },
{ -6, 10, -2 },
{ -6, 10, -2 },
{ 11471, 10, -4 },
{ 11471, 10, -4 },
{ 21471, 10, -4 },
{ 26471, 10, -4 },
{ 8424, 10, -4 },
{ 16471, 10, -4 },
{ 36471, 10, -4 },
{ 26471, 10, -4 },
{ -1096, 10, -4 },
{ -27671, 10, -4 },
{ 15556, 10, -4 },
{ -2249, 10, -4 },
{ 6134, 10, -4 },
{ -32671, 10, -4 },
{ -32671, 10, -4 },
{ 26471, 10, -4 },
{ -42671, 10, -4 },
{ -42671, 10, -4 },
{ -47671, 10, -4 },
{ 36471, 10, -4 },
{ 21471, 10, -4 },
{ 13253, 10, -4 },
{ 41471, 10, -4 },
{ 26471, 10, -4 },
{ 36471, 10, -4 },
{ 3784, 10, -4 },
{ -4984, 10, -4 },
{ -4984, 10, -4 },
{ 3784, 10, -4 },
{ 5645, 10, -4 },
{ 12548, 10, -4 },
{ 29571, 10, -4 },
{ 30412, 10, -4 },
{ 35394, 10, -4 },
{ 42297, 10, -4 },
{ -6073, 10, -4 },
{ 20617, 10, -4 },
{ -792, 10, -3 },
{ 15271, 10, -4 },
{ 47671, 10, -4 },
{ -29571, 10, -4 },
{ -29571, 10, -4 },
{ -45771, 10, -4 },
{ -53871, 10, -4 },
{ 39571, 10, -4 },
{ 15271, 10, -4 },
{ 16874, 10, -4 },
{ 18286, 10, -4 },
{ 9632, 10, -4 },
{ 47671, 10, -4 },
{ 23371, 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 {
11,
11,
17,
17,
19,
20,
20,
21,
24,
25,
25,
26,
27,
29,
30,
31,
31,
32,
33,
35,
36,
38,
39
},
aid2 {
18,
21,
18,
20,
22,
21,
24,
26,
27,
29,
30,
28,
28,
33,
32,
35,
36,
34,
34,
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 { 103, 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 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 '00000371E07BB9804000000000000000000000005801600000003C60
C100000000005801F400001F04104800000E2CE1DE0E33C7F3C99602A80324625470C288302122
200899383E6C988E76E2C4F19B9470286ED61BD8E82790D0F30FA0000002000200004000000400
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
'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-py
rido[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
'-(3-fluorophenyl)sulfonyl-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)-N-(4-fluorophenyl)-1'-(3-fluorophe
nyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[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
'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyr
ido[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
'-(3-fluorophenyl)sulfonyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-py
rido[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)-1
'-(3-fluorophenyl)sulfonyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carb
oline-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/C28H26F2N4O5S/c1-39-20-9-10-22-23(12-20)32-26-24(
13-35)34(27(36)31-19-7-5-17(29)6-8-19)16-28(25(22)26)14-33(15-28)40(37,38)21-4
-2-3-18(30)11-21/h2-12,24,32,35H,13-16H2,1H3,(H,31,36)/t24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RZSGVASDFXHGIW-XMMPIXPASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "568.15919744"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H26F2N4O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "568.6"
},
{
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)S(=O)(=O)C5=CC=CC(=C
5)F)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)S(=O)(=O)C5=CC=C
C(=C5)F)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 "568.15919744"
}
},
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
}
}
}