PC-Compounds ::= {
{
id {
id cid 60192329
},
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
},
element {
s,
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,
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,
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,
26,
26,
27,
27,
29,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37
},
aid2 {
4,
5,
9,
25,
25,
32,
38,
22,
53,
23,
28,
35,
14,
15,
16,
19,
23,
18,
21,
46,
23,
31,
52,
14,
15,
16,
17,
39,
40,
41,
42,
43,
44,
18,
20,
19,
22,
45,
21,
24,
26,
47,
48,
27,
49,
29,
28,
50,
28,
51,
30,
54,
32,
55,
33,
34,
56,
36,
57,
37,
58,
59,
60,
61,
38,
62,
38,
63
},
order {
double,
double,
single,
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,
double,
single,
single,
single,
single,
single,
double,
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 45,
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
},
conformers {
{
x {
{ 74355, 10, -4 },
{ 82445, 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 },
{ 66265, 10, -4 },
{ 69355, 10, -4 },
{ 108996, 10, -4 },
{ 79355, 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 },
{ 60368, 10, -4 },
{ 65711, 10, -4 },
{ 82999, 10, -4 },
{ 103627, 10, -4 },
{ 117656, 10, -4 },
{ 25033, 10, -4 },
{ 16379, 10, -4 },
{ 14967, 10, -4 },
{ 117656, 10, -4 },
{ 131686, 10, -4 }
},
y {
{ -19977, 10, -4 },
{ -35855, 10, -4 },
{ 39165, 10, -4 },
{ -19977, 10, -4 },
{ -19977, 10, -4 },
{ 39165, 10, -4 },
{ 34165, 10, -4 },
{ 2829, 10, -4 },
{ -9977, 10, -4 },
{ 19165, 10, -4 },
{ 22213, 10, -4 },
{ 19165, 10, -4 },
{ 4165, 10, -4 },
{ -2906, 10, -4 },
{ -2906, 10, -4 },
{ 9165, 10, -4 },
{ 9165, 10, -4 },
{ 19165, 10, -4 },
{ 24165, 10, -4 },
{ 6118, 10, -4 },
{ 14165, 10, -4 },
{ 34165, 10, -4 },
{ 24165, 10, -4 },
{ -3402, 10, -4 },
{ -29977, 10, -4 },
{ 13251, 10, -4 },
{ -4555, 10, -4 },
{ 3828, 10, -4 },
{ -35855, 10, -4 },
{ -45365, 10, -4 },
{ 24165, 10, -4 },
{ -45365, 10, -4 },
{ 34165, 10, -4 },
{ 19165, 10, -4 },
{ 10947, 10, -4 },
{ 39165, 10, -4 },
{ 24165, 10, -4 },
{ 34165, 10, -4 },
{ 1478, 10, -4 },
{ -729, 10, -3 },
{ -729, 10, -3 },
{ 1478, 10, -4 },
{ 3339, 10, -4 },
{ 10242, 10, -4 },
{ 27265, 10, -4 },
{ 28106, 10, -4 },
{ 33089, 10, -4 },
{ 39991, 10, -4 },
{ -8378, 10, -4 },
{ 18312, 10, -4 },
{ -10226, 10, -4 },
{ 12965, 10, -4 },
{ 45365, 10, -4 },
{ -33939, 10, -4 },
{ -50381, 10, -4 },
{ -50381, 10, -4 },
{ 37265, 10, -4 },
{ 12965, 10, -4 },
{ 14568, 10, -4 },
{ 1598, 10, -3 },
{ 7327, 10, -4 },
{ 45365, 10, -4 },
{ 21065, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
11,
11,
17,
17,
19,
20,
20,
21,
24,
25,
26,
27,
29,
30,
31,
31,
33,
34,
36,
37
},
aid2 {
25,
32,
18,
21,
18,
20,
22,
21,
24,
26,
27,
29,
28,
28,
30,
32,
33,
34,
36,
37,
38,
38
}
}
}
}
}
},
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 { 985, 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 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 '00000371E07BB9006000000000000000000000005801624000003C60
8000000000005801FC00001F04104800000E2CE5DE0EB3C7F3C9960AAC0324625470C389B0212A
304899383E6C988E76E2E4F19B9470286ED61BF8E82790D0F30FA0000002000200004000000400
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
'-(2-thienylsulfonyl)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
'-thiophen-2-ylsulfonyl-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'-thiophen-2-ylsulfonylspiro[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
'-thiophen-2-ylsulfonylspiro[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
'-thiophen-2-ylsulfonyl-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
'-(2-thienylsulfonyl)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/C26H25FN4O5S2/c1-36-18-8-9-19-20(11-18)29-24-21(1
2-32)31(25(33)28-17-6-4-16(27)5-7-17)15-26(23(19)24)13-30(14-26)38(34,35)22-3-
2-10-37-22/h2-11,21,29,32H,12-15H2,1H3,(H,28,33)/t21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YFZOAZQASIWBKI-OAQYLSRUSA-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 "556.12504042"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H25FN4O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "556.6"
},
{
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=CS5)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
S5)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 { 152, 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 "556.12504042"
}
},
count {
heavy-atom 38,
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
}
}
}