PC-Compounds ::= {
{
id {
id cid 23663996
},
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,
77
},
element {
cl,
s,
na,
o,
o,
o,
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,
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
},
charge {
{
aid 3,
value 1
},
{
aid 4,
value -1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40,
40,
41,
42
},
aid2 {
41,
11,
14,
4,
13,
13,
24,
71,
34,
36,
9,
10,
11,
12,
10,
43,
44,
45,
46,
47,
48,
13,
49,
50,
15,
16,
51,
17,
52,
53,
18,
19,
20,
54,
55,
22,
56,
23,
57,
21,
25,
24,
27,
26,
29,
26,
58,
30,
31,
28,
59,
60,
32,
61,
32,
62,
33,
69,
63,
64,
65,
66,
67,
68,
70,
34,
72,
35,
37,
73,
38,
39,
38,
74,
40,
41,
75,
42,
76,
42,
77
},
order {
single,
single,
single,
ionic,
single,
double,
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 16,
bottom 15,
below 51,
parity counterclockwise,
type tetrahedral
},
planar {
left 29,
ltop 22,
lbottom 69,
right 33,
rtop 72,
rbottom 34,
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,
75,
76,
77
},
conformers {
{
x {
{ 2, 10, 0 },
{ 124583, 10, -4 },
{ 176545, 10, -4 },
{ 167885, 10, -4 },
{ 159224, 10, -4 },
{ 102263, 10, -4 },
{ 55301, 10, -4 },
{ 141904, 10, -4 },
{ 146904, 10, -4 },
{ 136904, 10, -4 },
{ 133244, 10, -4 },
{ 150564, 10, -4 },
{ 159224, 10, -4 },
{ 115923, 10, -4 },
{ 115923, 10, -4 },
{ 107263, 10, -4 },
{ 124583, 10, -4 },
{ 98602, 10, -4 },
{ 107263, 10, -4 },
{ 124583, 10, -4 },
{ 115923, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 107263, 10, -4 },
{ 133244, 10, -4 },
{ 89942, 10, -4 },
{ 115923, 10, -4 },
{ 133244, 10, -4 },
{ 81282, 10, -4 },
{ 98602, 10, -4 },
{ 112263, 10, -4 },
{ 124583, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 14798, 10, -3 },
{ 15273, 10, -3 },
{ 131078, 10, -4 },
{ 135827, 10, -4 },
{ 137229, 10, -4 },
{ 129258, 10, -4 },
{ 154549, 10, -4 },
{ 146579, 10, -4 },
{ 121292, 10, -4 },
{ 113803, 10, -4 },
{ 109817, 10, -4 },
{ 126704, 10, -4 },
{ 130689, 10, -4 },
{ 98602, 10, -4 },
{ 112632, 10, -4 },
{ 98602, 10, -4 },
{ 138613, 10, -4 },
{ 84573, 10, -4 },
{ 110554, 10, -4 },
{ 138613, 10, -4 },
{ 95502, 10, -4 },
{ 93233, 10, -4 },
{ 101703, 10, -4 },
{ 106893, 10, -4 },
{ 115363, 10, -4 },
{ 117632, 10, -4 },
{ 81282, 10, -4 },
{ 124583, 10, -4 },
{ 96063, 10, -4 },
{ 72622, 10, -4 },
{ 69331, 10, -4 },
{ 55301, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 23284, 10, -4 }
},
y {
{ -17742, 10, -4 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ 2116, 10, -3 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -2616, 10, -3 },
{ -2616, 10, -3 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ -125, 10, -2 },
{ 75, 10, -2 },
{ 384, 10, -3 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -17847, 10, -4 },
{ 2847, 10, -4 },
{ -12708, 10, -4 },
{ -2292, 10, -4 },
{ -32266, 10, -4 },
{ -2404, 10, -3 },
{ -2404, 10, -3 },
{ -32266, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -7751, 10, -4 },
{ -94, 10, -2 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ -63, 10, -2 },
{ -306, 10, -2 },
{ -387, 10, -2 },
{ 144, 10, -2 },
{ -306, 10, -2 },
{ 306, 10, -2 },
{ 306, 10, -2 },
{ 12869, 10, -4 },
{ 44, 10, -2 },
{ 2131, 10, -4 },
{ 74, 10, -3 },
{ -153, 10, -3 },
{ 694, 10, -3 },
{ -63, 10, -2 },
{ 387, 10, -2 },
{ 2116, 10, -3 },
{ -237, 10, -2 },
{ 6, 10, -2 },
{ 87, 10, -2 },
{ -24046, 10, -4 },
{ 9046, 10, -4 },
{ 829, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
14,
16,
16,
18,
19,
20,
20,
21,
22,
23,
25,
27,
28,
34,
35,
36,
36,
37,
38,
39,
40,
41
},
aid2 {
34,
36,
15,
18,
19,
22,
23,
21,
25,
27,
26,
26,
28,
32,
32,
35,
37,
38,
39,
38,
40,
41,
42,
42
}
}
}
}
}
},
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 { 898, 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 5
},
{
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 1
},
{
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 '00000371F07E30204400000000000000000018000000000000003C60
C1000000000000B1F400001E06000800000E4E85DE20B2C8F2081208A80324F24C008280202107
30089821306E980826F2E1939184700864C001E8D80798C0E00F84000200021200000800040004
240000000000000000'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 "sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]
phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropy
l]acetate"
},
{
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 "sodium;2-[1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolinyl)eth
enyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]
acetate"
},
{
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 "sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquin
olin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmet
hyl]cyclopropyl]acetate"
},
{
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 "sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethe
nyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropy
l]acetate"
},
{
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 "sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloranylquinolin-2-yl)e
thenyl]phenyl]-3-[2-(2-oxidanylpropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclop
ropyl]ethanoate"
},
{
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 "sodium;2-[1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl
]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]thio]methyl]cyclopropyl]
acetate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17
-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28
(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);
/q;+1/p-1/b15-10+;/t32-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LBFBRXGCXUHRJY-HKHDRNBDSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "607.1923871"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H35ClNNaO3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "608.2"
},
{
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=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)
C=C3)SCC5(CC5)CC(=O)[O-])O.[Na+]"
},
{
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=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=
C4)Cl)C=C3)SCC5(CC5)CC(=O)[O-])O.[Na+]"
},
{
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 { 986, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "607.1923871"
}
},
count {
heavy-atom 42,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers 1
}
}
}