PC-Compounds ::= {
{
id {
id cid 60823
},
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,
72,
73,
74,
75,
76
},
element {
f,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
34,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41
},
aid2 {
33,
16,
61,
22,
67,
23,
35,
73,
35,
9,
10,
11,
23,
34,
64,
12,
14,
13,
42,
43,
15,
18,
19,
20,
44,
16,
45,
46,
15,
23,
21,
17,
47,
22,
48,
49,
25,
26,
50,
51,
52,
53,
54,
55,
27,
28,
24,
56,
35,
57,
58,
29,
59,
30,
60,
31,
62,
32,
63,
33,
65,
33,
66,
36,
68,
36,
69,
37,
38,
70,
39,
71,
40,
72,
41,
74,
41,
75,
76
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 2,
top 17,
bottom 13,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 24,
bottom 17,
below 56,
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,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 101755, 10, -4 },
{ 65133, 10, -4 },
{ 48191, 10, -4 },
{ 122578, 10, -4 },
{ 25896, 10, -4 },
{ 31249, 10, -4 },
{ 93665, 10, -4 },
{ 108565, 10, -4 },
{ 96755, 10, -4 },
{ 84154, 10, -4 },
{ 101755, 10, -4 },
{ 90877, 10, -4 },
{ 76723, 10, -4 },
{ 106755, 10, -4 },
{ 109845, 10, -4 },
{ 67212, 10, -4 },
{ 59781, 10, -4 },
{ 101755, 10, -4 },
{ 80932, 10, -4 },
{ 94944, 10, -4 },
{ 119356, 10, -4 },
{ 5027, 10, -3 },
{ 112633, 10, -4 },
{ 42839, 10, -4 },
{ 110415, 10, -4 },
{ 93094, 10, -4 },
{ 126787, 10, -4 },
{ 121435, 10, -4 },
{ 110415, 10, -4 },
{ 93094, 10, -4 },
{ 136298, 10, -4 },
{ 130945, 10, -4 },
{ 101755, 10, -4 },
{ 114443, 10, -4 },
{ 33328, 10, -4 },
{ 138377, 10, -4 },
{ 110376, 10, -4 },
{ 124388, 10, -4 },
{ 116254, 10, -4 },
{ 130266, 10, -4 },
{ 126199, 10, -4 },
{ 79268, 10, -4 },
{ 87065, 10, -4 },
{ 97043, 10, -4 },
{ 81608, 10, -4 },
{ 73812, 10, -4 },
{ 61316, 10, -4 },
{ 64666, 10, -4 },
{ 5687, 10, -3 },
{ 80284, 10, -4 },
{ 74766, 10, -4 },
{ 8158, 10, -3 },
{ 100608, 10, -4 },
{ 97466, 10, -4 },
{ 8928, 10, -3 },
{ 54878, 10, -4 },
{ 47724, 10, -4 },
{ 39928, 10, -4 },
{ 115784, 10, -4 },
{ 87725, 10, -4 },
{ 59236, 10, -4 },
{ 125498, 10, -4 },
{ 116827, 10, -4 },
{ 102399, 10, -4 },
{ 115784, 10, -4 },
{ 87725, 10, -4 },
{ 42294, 10, -4 },
{ 140905, 10, -4 },
{ 132234, 10, -4 },
{ 144273, 10, -4 },
{ 10421, 10, -3 },
{ 12691, 10, -3 },
{ 2, 10, 0 },
{ 113732, 10, -4 },
{ 136432, 10, -4 },
{ 129843, 10, -4 }
},
y {
{ -48965, 10, -4 },
{ -12358, 10, -4 },
{ -8756, 10, -4 },
{ 13468, 10, -4 },
{ 11318, 10, -4 },
{ -5155, 10, -4 },
{ -3087, 10, -4 },
{ 23649, 10, -4 },
{ 6424, 10, -4 },
{ -6177, 10, -4 },
{ -8965, 10, -4 },
{ 14514, 10, -4 },
{ 514, 10, -4 },
{ 6424, 10, -4 },
{ -3087, 10, -4 },
{ -2576, 10, -4 },
{ 4115, 10, -4 },
{ -18965, 10, -4 },
{ 13468, 10, -4 },
{ 23649, 10, -4 },
{ -6177, 10, -4 },
{ 1025, 10, -4 },
{ 14514, 10, -4 },
{ 7716, 10, -4 },
{ -23965, 10, -4 },
{ -23965, 10, -4 },
{ 514, 10, -4 },
{ -15959, 10, -4 },
{ -33965, 10, -4 },
{ -33965, 10, -4 },
{ -2576, 10, -4 },
{ -19049, 10, -4 },
{ -38965, 10, -4 },
{ 31739, 10, -4 },
{ 4626, 10, -4 },
{ -12358, 10, -4 },
{ 40875, 10, -4 },
{ 30694, 10, -4 },
{ 48965, 10, -4 },
{ 38784, 10, -4 },
{ 4792, 10, -3 },
{ -9994, 10, -4 },
{ -11651, 10, -4 },
{ 15162, 10, -4 },
{ 4331, 10, -4 },
{ 5988, 10, -4 },
{ -4492, 10, -4 },
{ 7932, 10, -4 },
{ 9589, 10, -4 },
{ 19634, 10, -4 },
{ 1282, 10, -3 },
{ 7302, 10, -4 },
{ 21127, 10, -4 },
{ 29313, 10, -4 },
{ 26171, 10, -4 },
{ -3124, 10, -4 },
{ 11533, 10, -4 },
{ 13191, 10, -4 },
{ -20865, 10, -4 },
{ -20865, 10, -4 },
{ -14273, 10, -4 },
{ 6579, 10, -4 },
{ -20107, 10, -4 },
{ 24297, 10, -4 },
{ -37065, 10, -4 },
{ -37065, 10, -4 },
{ -10672, 10, -4 },
{ 1573, 10, -4 },
{ -25113, 10, -4 },
{ -14273, 10, -4 },
{ 41523, 10, -4 },
{ 2503, 10, -3 },
{ 9402, 10, -4 },
{ 54629, 10, -4 },
{ 38136, 10, -4 },
{ 52936, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
11,
14,
16,
18,
18,
21,
21,
22,
25,
26,
27,
28,
29,
30,
31,
32,
34,
34,
37,
38,
39,
40
},
aid2 {
9,
11,
14,
15,
15,
2,
25,
26,
27,
28,
3,
29,
30,
31,
32,
33,
33,
36,
36,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371F07F39000000000000000000000000000001600000003060
C000000000000001D400001F00100800000D1CE19E0E32C893CC1200A80325F25C008280202502
2008D8213864D80830FEC0D59184618867B400C8C9479CFCE6CE80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phen
ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3R,5R)-7-[4-[anilino(oxo)methyl]-2-(4-fluorophenyl)-3-phe
nyl-5-propan-2-yl-1-pyrrolyl]-3,5-dihydroxyheptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(ph
enylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)
-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)
-5-propan-2-yl-pyrrol-1-yl]-3,5-bis(oxidanyl)heptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phen
ylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxy-enanthic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12
-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)
20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XUKUURHRXDUEBC-KAYWLYCHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "558.25300038"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C33H35FN2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "558.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=C
C=C3)C(=O)NC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F
)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 112, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "558.25300038"
}
},
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
}
}
}