PC-Compounds ::= {
{
id {
id cid 11330946
},
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
},
element {
cl,
f,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
22,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
39,
39,
40,
40,
41,
42,
42,
43
},
aid2 {
41,
36,
37,
22,
68,
21,
25,
69,
38,
74,
38,
11,
12,
13,
21,
35,
61,
17,
18,
44,
14,
16,
15,
21,
15,
19,
20,
23,
45,
46,
47,
48,
49,
50,
51,
26,
27,
28,
29,
23,
24,
52,
53,
25,
54,
55,
30,
56,
31,
57,
32,
58,
33,
59,
34,
60,
38,
62,
63,
36,
64,
36,
65,
37,
66,
37,
67,
39,
40,
41,
70,
42,
71,
43,
43,
72,
73
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 22,
above 4,
top 24,
bottom 23,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 6,
top 30,
bottom 24,
below 56,
parity counterclockwise,
type tetrahedral
},
planar {
left 16,
ltop 12,
lbottom 45,
right 23,
rtop 53,
rbottom 22,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 125049, 10, -4 },
{ 78916, 10, -4 },
{ 10155, 10, -3 },
{ 59236, 10, -4 },
{ 10336, 10, -3 },
{ 91158, 10, -4 },
{ 105171, 10, -4 },
{ 73916, 10, -4 },
{ 53884, 10, -4 },
{ 68038, 10, -4 },
{ 83916, 10, -4 },
{ 70826, 10, -4 },
{ 87006, 10, -4 },
{ 78916, 10, -4 },
{ 89794, 10, -4 },
{ 72106, 10, -4 },
{ 58093, 10, -4 },
{ 96517, 10, -4 },
{ 78916, 10, -4 },
{ 61316, 10, -4 },
{ 91605, 10, -4 },
{ 85727, 10, -4 },
{ 87537, 10, -4 },
{ 93415, 10, -4 },
{ 103948, 10, -4 },
{ 98596, 10, -4 },
{ 87576, 10, -4 },
{ 70256, 10, -4 },
{ 89348, 10, -4 },
{ 113459, 10, -4 },
{ 108107, 10, -4 },
{ 87576, 10, -4 },
{ 70256, 10, -4 },
{ 44374, 10, -4 },
{ 115538, 10, -4 },
{ 78916, 10, -4 },
{ 95226, 10, -4 },
{ 36942, 10, -4 },
{ 42294, 10, -4 },
{ 27431, 10, -4 },
{ 32784, 10, -4 },
{ 25352, 10, -4 },
{ 74204, 10, -4 },
{ 9596, 10, -3 },
{ 7777, 10, -3 },
{ 74628, 10, -4 },
{ 66442, 10, -4 },
{ 57445, 10, -4 },
{ 51927, 10, -4 },
{ 58741, 10, -4 },
{ 95249, 10, -4 },
{ 79561, 10, -4 },
{ 8323, 10, -3 },
{ 82397, 10, -4 },
{ 97059, 10, -4 },
{ 102659, 10, -4 },
{ 93989, 10, -4 },
{ 92946, 10, -4 },
{ 64887, 10, -4 },
{ 55173, 10, -4 },
{ 85041, 10, -4 },
{ 84208, 10, -4 },
{ 118066, 10, -4 },
{ 109396, 10, -4 },
{ 92946, 10, -4 },
{ 64887, 10, -4 },
{ 105194, 10, -4 },
{ 107005, 10, -4 },
{ 38231, 10, -4 },
{ 46902, 10, -4 },
{ 31495, 10, -4 },
{ 19456, 10, -4 },
{ 94802, 10, -4 }
},
y {
{ -7972, 10, -4 },
{ -31136, 10, -4 },
{ -64653, 10, -4 },
{ 15006, 10, -4 },
{ -31647, 10, -4 },
{ 32231, 10, -4 },
{ 59638, 10, -4 },
{ 49457, 10, -4 },
{ -9265, 10, -4 },
{ -15174, 10, -4 },
{ -1175, 10, -4 },
{ -9265, 10, -4 },
{ -18776, 10, -4 },
{ -18776, 10, -4 },
{ -24653, 10, -4 },
{ -1175, 10, -4 },
{ 7961, 10, -4 },
{ -222, 10, -3 },
{ -21866, 10, -4 },
{ -34653, 10, -4 },
{ -21866, 10, -4 },
{ 16051, 10, -4 },
{ 7961, 10, -4 },
{ 25186, 10, -4 },
{ 33276, 10, -4 },
{ -15174, 10, -4 },
{ -31647, 10, -4 },
{ -39653, 10, -4 },
{ -39653, 10, -4 },
{ 42412, 10, -4 },
{ -18265, 10, -4 },
{ -34737, 10, -4 },
{ -49653, 10, -4 },
{ -49653, 10, -4 },
{ -18265, 10, -4 },
{ -28046, 10, -4 },
{ -54653, 10, -4 },
{ 50502, 10, -4 },
{ -11573, 10, -4 },
{ -28046, 10, -4 },
{ -14664, 10, -4 },
{ -31136, 10, -4 },
{ -24445, 10, -4 },
{ -527, 10, -4 },
{ -1823, 10, -4 },
{ 5439, 10, -4 },
{ 13625, 10, -4 },
{ 10482, 10, -4 },
{ 3946, 10, -4 },
{ -2868, 10, -4 },
{ -8386, 10, -4 },
{ 21067, 10, -4 },
{ 8609, 10, -4 },
{ 29646, 10, -4 },
{ 21719, 10, -4 },
{ 38292, 10, -4 },
{ -911, 10, -3 },
{ -35796, 10, -4 },
{ -36553, 10, -4 },
{ -36553, 10, -4 },
{ -911, 10, -3 },
{ 46872, 10, -4 },
{ 38945, 10, -4 },
{ -14116, 10, -4 },
{ -40802, 10, -4 },
{ -52753, 10, -4 },
{ -52753, 10, -4 },
{ 20021, 10, -4 },
{ 37247, 10, -4 },
{ -5509, 10, -4 },
{ -32195, 10, -4 },
{ -37201, 10, -4 },
{ -26361, 10, -4 },
{ 64653, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
12,
13,
14,
19,
19,
20,
20,
22,
25,
26,
27,
28,
29,
31,
32,
33,
34,
35,
35,
39,
40,
41,
42
},
aid2 {
12,
13,
14,
15,
15,
26,
27,
28,
29,
4,
6,
31,
32,
33,
34,
36,
36,
37,
37,
39,
40,
41,
42,
43,
43
}
}
}
}
}
},
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 { 94, 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 7
},
{
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 4
},
{
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 11
},
{
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 '00000371E07F39800400000000000000000000000001600000003060
C000000000000001D400001F02100800000C3EE19E2E32C893CC1200A80325F25C008280202707
2008D821B866D8087476C197B194710865B400C8D90798EDC4DE80000000020000000000000004
000000000000000000'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 "(E,3R,5S)-7-[5-[(3-chlorophenyl)carbamoyl]-3,4-bis(4-fluor
ophenyl)-1-isopropyl-pyrrol-2-yl]-3,5-dihydroxy-hept-6-enoic acid"
},
{
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 "(E,3R,5S)-7-[5-[(3-chloroanilino)-oxomethyl]-3,4-bis(4-flu
orophenyl)-1-propan-2-yl-2-pyrrolyl]-3,5-dihydroxy-6-heptenoic acid"
},
{
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 "(E,3R,5S)-7-[5-[(3-chlorophenyl)carba
moyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-en
oic acid"
},
{
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 "(E,3R,5S)-7-[5-[(3-chlorophenyl)carbamoyl]-3,4-bis(4-fluor
ophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid"
},
{
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 "(E,3R,5S)-7-[5-[(3-chlorophenyl)carbamoyl]-3,4-bis(4-fluor
ophenyl)-1-propan-2-yl-pyrrol-2-yl]-3,5-bis(oxidanyl)hept-6-enoic acid"
},
{
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 "(E,3R,5S)-7-[5-[(3-chlorophenyl)carbamoyl]-3,4-bis(4-fluor
ophenyl)-1-isopropyl-pyrrol-2-yl]-3,5-dihydroxy-hept-6-enoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H31ClF2N2O5/c1-19(2)38-28(15-14-26(39)17-27(40
)18-29(41)42)30(20-6-10-23(35)11-7-20)31(21-8-12-24(36)13-9-21)32(38)33(43)37-
25-5-3-4-22(34)16-25/h3-16,19,26-27,39-40H,17-18H2,1-2H3,(H,37,43)(H,41,42)/b1
5-14+/t26-,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JNJZDKOQTIGNNB-FDFRSNTISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 57, 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 "608.1889561"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H31ClF2N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "609.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1C(=C(C(=C1C(=O)NC2=CC(=CC=C2)Cl)C3=CC=C(C=C3)F)C4=C
C=C(C=C4)F)C=CC(CC(CC(=O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1C(=C(C(=C1C(=O)NC2=CC(=CC=C2)Cl)C3=CC=C(C=C3)F)C4=C
C=C(C=C4)F)/C=C/[C@H](C[C@H](CC(=O)O)O)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 { 112, 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 "608.1889561"
}
},
count {
heavy-atom 43,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}