PC-Compounds ::= {
{
id {
id cid 3033769
},
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
},
element {
cl,
cl,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
18,
19,
20,
21,
22,
22,
22
},
aid2 {
19,
20,
15,
17,
22,
18,
39,
8,
11,
13,
12,
15,
34,
9,
12,
23,
10,
24,
25,
11,
26,
27,
28,
29,
30,
31,
14,
32,
33,
35,
36,
37,
16,
17,
18,
19,
20,
21,
21,
38,
40,
41,
42
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 9,
bottom 12,
below 23,
parity clockwise,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 61056, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 69146, 10, -4 },
{ 75837, 10, -4 },
{ 70837, 10, -4 },
{ 5135, 10, -3 },
{ 53624, 10, -4 },
{ 55703, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 54811, 10, -4 },
{ 66046, 10, -4 },
{ 74162, 10, -4 },
{ 79986, 10, -4 },
{ 80853, 10, -4 },
{ 76501, 10, -4 },
{ 68921, 10, -4 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 47876, 10, -4 },
{ 50339, 10, -4 },
{ 5672, 10, -3 },
{ 61768, 10, -4 },
{ 56992, 10, -4 },
{ 49639, 10, -4 },
{ 4269, 10, -3 },
{ 2, 10, 0 },
{ 65571, 10, -4 },
{ 7404, 10, -3 },
{ 71771, 10, -4 }
},
y {
{ -38209, 10, -4 },
{ -38209, 10, -4 },
{ -3209, 10, -4 },
{ -18209, 10, -4 },
{ -18209, 10, -4 },
{ 21736, 10, -4 },
{ -3209, 10, -4 },
{ 11791, 10, -4 },
{ 7724, 10, -4 },
{ 15155, 10, -4 },
{ 23815, 10, -4 },
{ 6791, 10, -4 },
{ 28428, 10, -4 },
{ 38209, 10, -4 },
{ -8209, 10, -4 },
{ -18209, 10, -4 },
{ -23209, 10, -4 },
{ -23209, 10, -4 },
{ -33209, 10, -4 },
{ -33209, 10, -4 },
{ -38209, 10, -4 },
{ -23209, 10, -4 },
{ 15168, 10, -4 },
{ 2354, 10, -4 },
{ 4079, 10, -4 },
{ 10548, 10, -4 },
{ 18799, 10, -4 },
{ 26337, 10, -4 },
{ 29712, 10, -4 },
{ 12617, 10, -4 },
{ 5714, 10, -4 },
{ 3075, 10, -3 },
{ 2317, 10, -3 },
{ -6309, 10, -4 },
{ 3692, 10, -3 },
{ 44274, 10, -4 },
{ 39498, 10, -4 },
{ -44409, 10, -4 },
{ -21309, 10, -4 },
{ -28578, 10, -4 },
{ -26309, 10, -4 },
{ -1784, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
16,
16,
17,
18,
19,
20
},
aid2 {
12,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 386, 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 4
},
{
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 2
},
{
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 5
},
{
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 '00000371E07330000600000000000000000000000001600000003000
00000000000000010000001E02100800000C2EC19826320683C006008802215210008208002425
400088810C0FC80C673787B61B94716867F61588B90798E82C8E00200028008808000040005001
101000000000000000'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 "3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hyd
roxy-6-methoxy-benzamide"
},
{
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 "3,5-dichloro-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2-hyd
roxy-6-methoxybenzamide"
},
{
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 "3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl
]methyl]-2-hydroxy-6-methoxybenzamide"
},
{
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 "3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hyd
roxy-6-methoxybenzamide"
},
{
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 "3,5-bis(chloranyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]
-2-methoxy-6-oxidanyl-benzamide"
},
{
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 "3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hyd
roxy-6-methoxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13
(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WAOQONBSWFLFPE-VIFPVBQESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "346.0850979"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H20Cl2N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "347.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)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 { 618, 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 "346.0850979"
}
},
count {
heavy-atom 22,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 7
}
}
}