PC-Compounds ::= {
{
id {
id cid 58802862
},
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
},
element {
f,
f,
o,
o,
o,
o,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
32,
33,
34,
34,
35,
35,
35,
36,
36,
37,
38,
39,
39,
40,
41,
41
},
aid2 {
25,
26,
14,
52,
19,
37,
41,
38,
41,
13,
19,
48,
16,
18,
49,
10,
11,
23,
33,
12,
33,
14,
15,
42,
16,
43,
17,
44,
45,
46,
47,
20,
21,
22,
50,
51,
23,
26,
53,
25,
54,
24,
27,
55,
56,
28,
57,
29,
29,
31,
58,
30,
32,
59,
35,
60,
61,
32,
62,
63,
34,
36,
39,
64,
65,
66,
37,
67,
38,
40,
40,
68,
69,
70,
71
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 7,
top 14,
bottom 15,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 16,
bottom 13,
below 43,
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
},
conformers {
{
x {
{ 58417, 10, -4 },
{ 86442, 10, -4 },
{ 70172, 10, -4 },
{ 105886, 10, -4 },
{ 168911, 10, -4 },
{ 168911, 10, -4 },
{ 91873, 10, -4 },
{ 62038, 10, -4 },
{ 117642, 10, -4 },
{ 124333, 10, -4 },
{ 122642, 10, -4 },
{ 132423, 10, -4 },
{ 85996, 10, -4 },
{ 7605, 10, -3 },
{ 90063, 10, -4 },
{ 71983, 10, -4 },
{ 84185, 10, -4 },
{ 5797, 10, -3 },
{ 101819, 10, -4 },
{ 88252, 10, -4 },
{ 7424, 10, -3 },
{ 48025, 10, -4 },
{ 107696, 10, -4 },
{ 43958, 10, -4 },
{ 68362, 10, -4 },
{ 82375, 10, -4 },
{ 42147, 10, -4 },
{ 34013, 10, -4 },
{ 72429, 10, -4 },
{ 29945, 10, -4 },
{ 32202, 10, -4 },
{ 28135, 10, -4 },
{ 133468, 10, -4 },
{ 142129, 10, -4 },
{ 2, 10, 0 },
{ 150789, 10, -4 },
{ 159449, 10, -4 },
{ 159449, 10, -4 },
{ 142129, 10, -4 },
{ 150789, 10, -4 },
{ 174748, 10, -4 },
{ 83474, 10, -4 },
{ 78572, 10, -4 },
{ 95203, 10, -4 },
{ 9437, 10, -3 },
{ 7155, 10, -3 },
{ 77999, 10, -4 },
{ 89352, 10, -4 },
{ 58393, 10, -4 },
{ 57538, 10, -4 },
{ 63986, 10, -4 },
{ 64006, 10, -4 },
{ 94418, 10, -4 },
{ 71718, 10, -4 },
{ 102124, 10, -4 },
{ 109405, 10, -4 },
{ 47602, 10, -4 },
{ 44669, 10, -4 },
{ 68785, 10, -4 },
{ 29513, 10, -4 },
{ 35961, 10, -4 },
{ 28558, 10, -4 },
{ 21969, 10, -4 },
{ 19352, 10, -4 },
{ 13834, 10, -4 },
{ 20648, 10, -4 },
{ 150789, 10, -4 },
{ 136759, 10, -4 },
{ 150789, 10, -4 },
{ 179356, 10, -4 },
{ 179356, 10, -4 }
},
y {
{ 22316, 10, -4 },
{ 42678, 10, -4 },
{ 6136, 10, -4 },
{ 1181, 10, -4 },
{ -20316, 10, -4 },
{ -3641, 10, -3 },
{ -8999, 10, -4 },
{ -12135, 10, -4 },
{ -14999, 10, -4 },
{ -22431, 10, -4 },
{ -6339, 10, -4 },
{ -8418, 10, -4 },
{ -909, 10, -4 },
{ -1955, 10, -4 },
{ 8226, 10, -4 },
{ -1109, 10, -3 },
{ 16316, 10, -4 },
{ -21271, 10, -4 },
{ -7954, 10, -4 },
{ 25452, 10, -4 },
{ 15271, 10, -4 },
{ -22316, 10, -4 },
{ -16044, 10, -4 },
{ -31451, 10, -4 },
{ 23361, 10, -4 },
{ 33542, 10, -4 },
{ -14226, 10, -4 },
{ -32497, 10, -4 },
{ 32497, 10, -4 },
{ -41632, 10, -4 },
{ -15271, 10, -4 },
{ -24407, 10, -4 },
{ -18363, 10, -4 },
{ -23363, 10, -4 },
{ -42678, 10, -4 },
{ -18363, 10, -4 },
{ -23363, 10, -4 },
{ -33363, 10, -4 },
{ -33363, 10, -4 },
{ -38363, 10, -4 },
{ -28363, 10, -4 },
{ -6573, 10, -4 },
{ 3709, 10, -4 },
{ 4759, 10, -4 },
{ 12686, 10, -4 },
{ -17275, 10, -4 },
{ -1259, 10, -3 },
{ -14663, 10, -4 },
{ -7119, 10, -4 },
{ -27456, 10, -4 },
{ -22771, 10, -4 },
{ 5488, 10, -4 },
{ 261, 10, -2 },
{ 9607, 10, -4 },
{ -18762, 10, -4 },
{ -22004, 10, -4 },
{ -36467, 10, -4 },
{ -8562, 10, -4 },
{ 37513, 10, -4 },
{ -47817, 10, -4 },
{ -43132, 10, -4 },
{ -10255, 10, -4 },
{ -25055, 10, -4 },
{ -36511, 10, -4 },
{ -43326, 10, -4 },
{ -48844, 10, -4 },
{ -12163, 10, -4 },
{ -36463, 10, -4 },
{ -44563, 10, -4 },
{ -3251, 10, -3 },
{ -24216, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
12,
13,
14,
17,
17,
20,
21,
22,
22,
24,
25,
26,
27,
28,
31,
34,
34,
36,
37,
38,
39
},
aid2 {
10,
11,
33,
12,
33,
7,
3,
20,
21,
26,
25,
24,
27,
28,
29,
29,
31,
32,
32,
36,
39,
37,
38,
40,
40
}
}
}
}
}
},
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 { 822, 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 10
},
{
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 12
},
{
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 '00000371E07BB9800000000000000000000000000001624000003060
C000000000004801D400001F00180800000C3CE19B0F331E86C00600AA022372300092080220A0
001C88A0AE8C981F76A284F11BB4702A64DE119EA807B0D0F00E20000300000040004000060000
008000000000000000'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 "2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(1R,2S)-1-[(3
,5-difluorophenyl)methyl]-3-[(3-ethylphenyl)methylamino]-2-hydroxy-propyl]acet
amide"
},
{
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 "2-[5-(1,3-benzodioxol-5-yl)-2-tetrazolyl]-N-[(2R,3S)-1-(3,
5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide"
},
{
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 "2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(2R
,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydrox
ybutan-2-yl]acetamide"
},
{
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 "2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(2R,3S)-1-(3,
5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide"
},
{
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 "2-[5-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrazol-2-yl]-N-[(2R,
3S)-1-[3,5-bis(fluoranyl)phenyl]-4-[(3-ethylphenyl)methylamino]-3-oxidanyl-but
an-2-yl]ethanamide"
},
{
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 "2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(1R,2S)-1-(3,
5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxy-propyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H30F2N6O4/c1-2-18-4-3-5-19(8-18)14-32-15-25(38
)24(11-20-9-22(30)13-23(31)10-20)33-28(39)16-37-35-29(34-36-37)21-6-7-26-27(12
-21)41-17-40-26/h3-10,12-13,24-25,32,38H,2,11,14-17H2,1H3,(H,33,39)/t24-,25+/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VLEDWVDVEUMKNR-RPBOFIJWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "564.22965978"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H30F2N6O4"
},
{
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 "CCC1=CC(=CC=C1)CNCC(C(CC2=CC(=CC(=C2)F)F)NC(=O)CN3N=C(N=N3
)C4=CC5=C(C=C4)OCO5)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC(=CC=C1)CNC[C@@H]([C@@H](CC2=CC(=CC(=C2)F)F)NC(=O)C
N3N=C(N=N3)C4=CC5=C(C=C4)OCO5)O"
},
{
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 "564.22965978"
}
},
count {
heavy-atom 41,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}