PC-Compounds ::= {
{
id {
id cid 60160132
},
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
},
element {
s,
f,
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,
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,
8,
9,
9,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
18,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34
},
aid2 {
3,
4,
7,
15,
26,
19,
30,
19,
11,
13,
10,
17,
24,
10,
16,
12,
19,
35,
14,
36,
37,
16,
38,
39,
20,
21,
40,
18,
22,
17,
18,
23,
41,
42,
43,
44,
45,
46,
25,
47,
26,
48,
27,
49,
50,
26,
51,
28,
29,
31,
52,
32,
53,
54,
55,
56,
33,
57,
33,
58,
34,
59,
60,
61
},
order {
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 7,
top 12,
bottom 19,
below 35,
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
},
conformers {
{
x {
{ 48816, 10, -4 },
{ 2, 10, 0 },
{ 48816, 10, -4 },
{ 40998, 10, -4 },
{ 77466, 10, -4 },
{ 7876, 10, -3 },
{ 58816, 10, -4 },
{ 55176, 10, -4 },
{ 69677, 10, -4 },
{ 64959, 10, -4 },
{ 63155, 10, -4 },
{ 57522, 10, -4 },
{ 65051, 10, -4 },
{ 61861, 10, -4 },
{ 42582, 10, -4 },
{ 62826, 10, -4 },
{ 53816, 10, -4 },
{ 44807, 10, -4 },
{ 73127, 10, -4 },
{ 56228, 10, -4 },
{ 71833, 10, -4 },
{ 32676, 10, -4 },
{ 37281, 10, -4 },
{ 4796, 10, -3 },
{ 24986, 10, -4 },
{ 27304, 10, -4 },
{ 50348, 10, -4 },
{ 59952, 10, -4 },
{ 43132, 10, -4 },
{ 87438, 10, -4 },
{ 62339, 10, -4 },
{ 4552, 10, -3 },
{ 55123, 10, -4 },
{ 57511, 10, -4 },
{ 56973, 10, -4 },
{ 52488, 10, -4 },
{ 53084, 10, -4 },
{ 70637, 10, -4 },
{ 68917, 10, -4 },
{ 64551, 10, -4 },
{ 6135, 10, -3 },
{ 52735, 10, -4 },
{ 51105, 10, -4 },
{ 72296, 10, -4 },
{ 78016, 10, -4 },
{ 7137, 10, -3 },
{ 31367, 10, -4 },
{ 38731, 10, -4 },
{ 4451, 10, -3 },
{ 42288, 10, -4 },
{ 19069, 10, -4 },
{ 64426, 10, -4 },
{ 37178, 10, -4 },
{ 87902, 10, -4 },
{ 93621, 10, -4 },
{ 86975, 10, -4 },
{ 68293, 10, -4 },
{ 41046, 10, -4 },
{ 5149, 10, -3 },
{ 58991, 10, -4 },
{ 63532, 10, -4 }
},
y {
{ 21488, 10, -4 },
{ -7118, 10, -4 },
{ 31488, 10, -4 },
{ 27723, 10, -4 },
{ 40255, 10, -4 },
{ 22982, 10, -4 },
{ 21488, 10, -4 },
{ -10266, 10, -4 },
{ -3283, 10, -4 },
{ -12032, 10, -4 },
{ 30498, 10, -4 },
{ 3876, 10, -3 },
{ 1367, 10, -3 },
{ 4777, 10, -3 },
{ 1367, 10, -3 },
{ 392, 10, -3 },
{ -418, 10, -4 },
{ 392, 10, -3 },
{ 31245, 10, -4 },
{ 56032, 10, -4 },
{ 48517, 10, -4 },
{ 16893, 10, -4 },
{ -3281, 10, -4 },
{ -17189, 10, -4 },
{ 9867, 10, -4 },
{ -288, 10, -4 },
{ -269, 10, -2 },
{ -29687, 10, -4 },
{ -33823, 10, -4 },
{ 41002, 10, -4 },
{ -39398, 10, -4 },
{ -43534, 10, -4 },
{ -46321, 10, -4 },
{ -56032, 10, -4 },
{ 30034, 10, -4 },
{ 42379, 10, -4 },
{ 34431, 10, -4 },
{ 1098, 10, -3 },
{ 18517, 10, -4 },
{ 53356, 10, -4 },
{ 59525, 10, -4 },
{ 61155, 10, -4 },
{ 5254, 10, -3 },
{ 42334, 10, -4 },
{ 4898, 10, -3 },
{ 547, 10, -2 },
{ 22953, 10, -4 },
{ -931, 10, -3 },
{ -12038, 10, -4 },
{ -19692, 10, -4 },
{ 11718, 10, -4 },
{ -25395, 10, -4 },
{ -32094, 10, -4 },
{ 34819, 10, -4 },
{ 41465, 10, -4 },
{ 47185, 10, -4 },
{ -41126, 10, -4 },
{ -47826, 10, -4 },
{ -57512, 10, -4 },
{ -62053, 10, -4 },
{ -54552, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
11,
15,
15,
16,
18,
22,
23,
25,
27,
27,
28,
29,
31,
32
},
aid2 {
10,
17,
10,
16,
12,
18,
22,
17,
23,
25,
26,
26,
28,
29,
31,
32,
33,
33
}
}
}
}
}
},
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 { 814, 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 0
},
{
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 7
},
{
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 '00000371E07BB9004000000000000000000000000001600000003060
00000580000000B1D000001F04084000000D28C1DE0E328992080402AA0324F24C70C204142190
0018D839B854980A60B2C0D131952008648000D8C8079880800E40000000000400008000000000
080000000000000000'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 "methyl
(2S)-2-[9-fluoro-6,6-dioxo-1-(p-tolylmethyl)-4H-triazolo[4,5-d][1,2]benzothia
zepin-5-yl]-4-methyl-pentanoate"
},
{
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 "(2S)-2-[9-fluoro-1-[(4-methylphenyl)methyl]-6,6-dioxo-4H-t
riazolo[4,5-d][1,2]benzothiazepin-5-yl]-4-methylpentanoic acid methyl ester"
},
{
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 "methyl
(2S)-2-[9-fluoro-1-[(4-methylphenyl)methyl]-6,6-dioxo-4H-triazo
lo[4,5-d][1,2]benzothiazepin-5-yl]-4-methylpentanoate"
},
{
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 "methyl
(2S)-2-[9-fluoro-1-[(4-methylphenyl)methyl]-6,6-dioxo-4H-triazolo[4,5-d][1,2]
benzothiazepin-5-yl]-4-methylpentanoate"
},
{
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 "methyl
(2S)-2-[9-fluoranyl-1-[(4-methylphenyl)methyl]-6,6-bis(oxidanylidene)-4H-[1,2
,3]triazolo[4,5-d][1,2]benzothiazepin-5-yl]-4-methyl-pentanoate"
},
{
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 "(2S)-2-[9-fluoro-6,6-diketo-1-(4-methylbenzyl)-4H-triazolo
[4,5-d][1,2]benzothiazepin-5-yl]-4-methyl-valeric acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H27FN4O4S/c1-15(2)11-21(24(30)33-4)29-14-20-23
(19-12-18(25)9-10-22(19)34(29,31)32)28(27-26-20)13-17-7-5-16(3)6-8-17/h5-10,12
,15,21H,11,13-14H2,1-4H3/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PSPILEFBLDFWMF-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "486.17370469"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27FN4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "486.6"
},
{
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)CN2C3=C(CN(S(=O)(=O)C4=C3C=C(C=C4)F)C(CC(C)C
)C(=O)OC)N=N2"
},
{
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)CN2C3=C(CN(S(=O)(=O)C4=C3C=C(C=C4)F)[C@@H](C
C(C)C)C(=O)OC)N=N2"
},
{
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 { 103, 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 "486.17370469"
}
},
count {
heavy-atom 34,
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
}
}
}