PC-Compounds ::= {
{
id {
id cid 70159963
},
atoms {
aid {
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3,
4,
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99,
100
},
element {
s,
o,
o,
n,
n,
n,
c,
c,
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c,
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c,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
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bonds {
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1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
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7,
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35,
36,
36,
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40,
41,
41,
42,
42,
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aid2 {
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38,
23,
29,
24,
30,
7,
11,
12,
8,
13,
14,
37,
39,
9,
17,
44,
10,
18,
45,
15,
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16,
48,
49,
19,
50,
51,
20,
52,
53,
21,
54,
55,
22,
56,
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23,
58,
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24,
60,
61,
62,
63,
64,
65,
66,
67,
25,
68,
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26,
70,
71,
27,
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73,
28,
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76,
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91,
31,
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92,
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34,
94,
35,
36,
95,
37,
96,
39,
40,
41,
42,
97,
43,
98,
43,
99,
100
},
order {
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
single,
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single,
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single,
single,
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single,
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single,
single,
single,
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single,
single,
single,
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single,
single,
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single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 9,
bottom 17,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 10,
bottom 18,
below 45,
parity any,
type tetrahedral
},
planar {
left 35,
ltop 34,
lbottom 95,
right 36,
rtop 96,
rbottom 37,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
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10,
11,
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14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
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31,
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33,
34,
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63,
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65,
66,
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72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100
},
conformers {
{
x {
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{ 14631, 10, -4 }
},
y {
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{ 1732, 10, -3 },
{ -866, 10, -3 },
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{ 0, 10, 0 },
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{ 0, 10, 0 },
{ 0, 10, 0 },
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{ 0, 10, 0 },
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{ 1403, 10, -3 },
{ 2486, 10, -3 },
{ -754, 10, -3 },
{ 1676, 10, -3 },
{ 56, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
7,
8,
29,
29,
30,
30,
32,
33,
38,
38,
39,
40,
41,
42
},
aid2 {
37,
38,
37,
39,
17,
18,
31,
32,
31,
33,
34,
34,
39,
40,
41,
42,
43,
43
}
}
}
}
}
},
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 { 689, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
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 22
},
{
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 '00000371F07F30004000000000000000000000000001600000003060
0000000000005801F400001E04000000000C2CE1DE0632C7B3081408A4032462440083F8A0612A
3848983C3E6C980C27A2E4B19B863828E5C015E8E807B0E01C0E00000108000001000000021000
000200000000000000'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 "5-[3-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-5-[4-(dipropylam
ino)pentoxy]phenoxy]-N,N-dipropyl-pentan-2-amine"
},
{
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 "5-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-(dipropyl
amino)pentoxy]phenoxy]-N,N-dipropyl-2-pentanamine"
},
{
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 "5-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-(d
ipropylamino)pentoxy]phenoxy]-N,N-dipropylpentan-2-amine"
},
{
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 "5-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-(dipropyl
amino)pentoxy]phenoxy]-N,N-dipropylpentan-2-amine"
},
{
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 "5-[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-(dipropyl
amino)pentoxy]phenoxy]-N,N-dipropyl-pentan-2-amine"
},
{
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 "[4-[3-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-5-[4-(dipropyla
mino)pentoxy]phenoxy]-1-methyl-butyl]-dipropyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C37H57N3O2S/c1-7-21-39(22-8-2)30(5)15-13-25-41-33
-27-32(19-20-37-38-35-17-11-12-18-36(35)43-37)28-34(29-33)42-26-14-16-31(6)40(
23-9-3)24-10-4/h11-12,17-20,27-31H,7-10,13-16,21-26H2,1-6H3/b20-19+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RVNYAHQVMSVFSS-FMQUCBEESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 106, 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 "607.41714924"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C37H57N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "607.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(CCC)C(C)CCCOC1=CC(=CC(=C1)C=CC2=NC3=CC=CC=C3S2)OCCCC(
C)N(CCC)CCC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN(CCC)C(C)CCCOC1=CC(=CC(=C1)/C=C/C2=NC3=CC=CC=C3S2)OCCC
C(C)N(CCC)CCC"
},
{
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 { 661, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "607.41714924"
}
},
count {
heavy-atom 43,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}