PC-Compounds ::= {
{
id {
id cid 46371993
},
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
},
element {
s,
f,
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,
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,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
25,
27,
10,
17,
19,
23,
49,
14,
15,
19,
8,
16,
25,
48,
25,
26,
50,
11,
12,
13,
14,
32,
33,
15,
34,
35,
16,
36,
37,
38,
39,
40,
41,
18,
18,
20,
21,
22,
24,
42,
23,
43,
44,
45,
46,
24,
47,
27,
28,
29,
30,
51,
31,
52,
31,
53,
54
},
order {
double,
single,
single,
single,
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 8,
right 16,
rtop 18,
rbottom 13,
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
},
conformers {
{
x {
{ 72482, 10, -4 },
{ 98462, 10, -4 },
{ 2918, 10, -3 },
{ 46501, 10, -4 },
{ 29059, 10, -4 },
{ 37841, 10, -4 },
{ 55161, 10, -4 },
{ 63821, 10, -4 },
{ 81142, 10, -4 },
{ 37841, 10, -4 },
{ 46501, 10, -4 },
{ 2918, 10, -3 },
{ 46501, 10, -4 },
{ 46501, 10, -4 },
{ 2918, 10, -3 },
{ 46501, 10, -4 },
{ 2918, 10, -3 },
{ 37841, 10, -4 },
{ 37841, 10, -4 },
{ 2008, 10, -3 },
{ 38001, 10, -4 },
{ 2918, 10, -3 },
{ 29021, 10, -4 },
{ 2, 10, 0 },
{ 72482, 10, -4 },
{ 89802, 10, -4 },
{ 98462, 10, -4 },
{ 89802, 10, -4 },
{ 107123, 10, -4 },
{ 98462, 10, -4 },
{ 107123, 10, -4 },
{ 52607, 10, -4 },
{ 48621, 10, -4 },
{ 2706, 10, -3 },
{ 23074, 10, -4 },
{ 48621, 10, -4 },
{ 52607, 10, -4 },
{ 48621, 10, -4 },
{ 52607, 10, -4 },
{ 23074, 10, -4 },
{ 2706, 10, -3 },
{ 14747, 10, -4 },
{ 43406, 10, -4 },
{ 2608, 10, -3 },
{ 23811, 10, -4 },
{ 3228, 10, -3 },
{ 14619, 10, -4 },
{ 63821, 10, -4 },
{ 23702, 10, -4 },
{ 81142, 10, -4 },
{ 84433, 10, -4 },
{ 112492, 10, -4 },
{ 98462, 10, -4 },
{ 112492, 10, -4 }
},
y {
{ 23093, 10, -4 },
{ -1907, 10, -4 },
{ -1907, 10, -4 },
{ -41907, 10, -4 },
{ 38786, 10, -4 },
{ -26907, 10, -4 },
{ 13093, 10, -4 },
{ 8093, 10, -4 },
{ 8093, 10, -4 },
{ -6907, 10, -4 },
{ -11907, 10, -4 },
{ -11907, 10, -4 },
{ -1907, 10, -4 },
{ -21907, 10, -4 },
{ -21907, 10, -4 },
{ 8093, 10, -4 },
{ 8093, 10, -4 },
{ 13093, 10, -4 },
{ -36907, 10, -4 },
{ 13162, 10, -4 },
{ 23508, 10, -4 },
{ -41907, 10, -4 },
{ 28786, 10, -4 },
{ 23578, 10, -4 },
{ 13093, 10, -4 },
{ 13093, 10, -4 },
{ 8093, 10, -4 },
{ 23093, 10, -4 },
{ 13093, 10, -4 },
{ 28093, 10, -4 },
{ 23093, 10, -4 },
{ -12983, 10, -4 },
{ -6081, 10, -4 },
{ -6081, 10, -4 },
{ -12983, 10, -4 },
{ -7733, 10, -4 },
{ -83, 10, -3 },
{ -27733, 10, -4 },
{ -2083, 10, -3 },
{ -2083, 10, -3 },
{ -27733, 10, -4 },
{ 1, 10, 0 },
{ 26546, 10, -4 },
{ -36537, 10, -4 },
{ -45007, 10, -4 },
{ -47276, 10, -4 },
{ 26657, 10, -4 },
{ 1893, 10, -4 },
{ 41907, 10, -4 },
{ 1893, 10, -4 },
{ 26193, 10, -4 },
{ 9993, 10, -4 },
{ 34293, 10, -4 },
{ 26193, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
20,
21,
23,
26,
26,
27,
28,
29,
30
},
aid2 {
18,
20,
21,
24,
23,
24,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 713, 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 3
},
{
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 2
},
{
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 '00000371E07BB1004000000000000000000000000000000000003C68
81000000000000914000001F04180800000C4CC1980C33C683E20600AC03257250009208002122
090C88003E6C988C26A2C6B19B867828F6DE13C8F827D0C0F00E01000100000800000200020000
100000000000000000'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 "1-[(E)-(1'-acetyl-6-hydroxy-spiro[chromane-2,4
'-piperidine]-4-ylidene)amino]-3-(2-fluorophenyl)thiourea"
},
{
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 "1-[(E)-(1
'-acetyl-6-hydroxy-4-spiro[3,4-dihydro-2H-1-benzopyran-2,4
'-piperidine]ylidene)amino]-3-(2-fluorophenyl)thiourea"
},
{
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 "1-[(E)-(1'-acetyl-6-hydroxyspiro[3H-chr
omene-2,4'-piperidine]-4-ylidene)amino]-3-(2-fluorophenyl)thiourea"
},
{
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 "1-[(E)-(1'-acetyl-6-hydroxyspiro[3H-chromene-2,4
'-piperidine]-4-ylidene)amino]-3-(2-fluorophenyl)thiourea"
},
{
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 "1-[(E)-(1'-ethanoyl-6-oxidanyl-spiro[3H-chromene-2,4
'-piperidine]-4-ylidene)amino]-3-(2-fluorophenyl)thiourea"
},
{
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 "1-[(E)-(1'-acetyl-6-hydroxy-spiro[chroman-2,4
'-piperidine]-4-ylidene)amino]-3-(2-fluorophenyl)thiourea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H23FN4O3S/c1-14(28)27-10-8-22(9-11-27)13-19(16
-12-15(29)6-7-20(16)30-22)25-26-21(31)24-18-5-3-2-4-17(18)23/h2-7,12,29H,8-11,
13H2,1H3,(H2,24,26,31)/b25-19+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LVDPHUNEBVLPFQ-NCELDCMTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.14748994"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H23FN4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "442.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N1CCC2(CC1)CC(=NNC(=S)NC3=CC=CC=C3F)C4=C(O2)C=CC(=C4
)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)NC3=CC=CC=C3F)/C4=C(O2)C=CC(
=C4)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 118, 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 "442.14748994"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}