PC-Compounds ::= {
{
id {
id cid 4129284
},
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
},
element {
cl,
s,
o,
o,
o,
o,
n,
n,
n,
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
},
charge {
{
aid 5,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
5,
6,
7,
7,
8,
8,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21
},
aid2 {
18,
3,
4,
7,
16,
9,
9,
14,
32,
14,
15,
19,
11,
12,
22,
23,
13,
24,
25,
14,
26,
27,
15,
28,
29,
30,
31,
17,
18,
19,
33,
20,
21,
21,
34,
35
},
order {
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single
}
},
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
},
conformers {
{
x {
{ 46906, 10, -4 },
{ 56906, 10, -4 },
{ 65567, 10, -4 },
{ 48246, 10, -4 },
{ 91906, 10, -4 },
{ 91906, 10, -4 },
{ 51906, 10, -4 },
{ 37568, 10, -4 },
{ 86906, 10, -4 },
{ 27818, 10, -4 },
{ 2, 10, 0 },
{ 37568, 10, -4 },
{ 2, 10, 0 },
{ 41906, 10, -4 },
{ 27818, 10, -4 },
{ 61906, 10, -4 },
{ 71906, 10, -4 },
{ 56906, 10, -4 },
{ 76906, 10, -4 },
{ 61906, 10, -4 },
{ 71906, 10, -4 },
{ 30508, 10, -4 },
{ 22971, 10, -4 },
{ 1731, 10, -3 },
{ 13955, 10, -4 },
{ 43612, 10, -4 },
{ 37568, 10, -4 },
{ 13955, 10, -4 },
{ 1731, 10, -3 },
{ 22971, 10, -4 },
{ 30508, 10, -4 },
{ 55006, 10, -4 },
{ 75006, 10, -4 },
{ 58806, 10, -4 },
{ 75006, 10, -4 }
},
y {
{ -14278, 10, -4 },
{ 3043, 10, -4 },
{ 8043, 10, -4 },
{ -1957, 10, -4 },
{ -22938, 10, -4 },
{ -5617, 10, -4 },
{ 11703, 10, -4 },
{ 2693, 10, -4 },
{ -14278, 10, -4 },
{ 22938, 10, -4 },
{ 16703, 10, -4 },
{ 20713, 10, -4 },
{ 6703, 10, -4 },
{ 11703, 10, -4 },
{ 468, 10, -4 },
{ -5617, 10, -4 },
{ -5617, 10, -4 },
{ -14278, 10, -4 },
{ -14278, 10, -4 },
{ -22938, 10, -4 },
{ -22938, 10, -4 },
{ 28524, 10, -4 },
{ 26804, 10, -4 },
{ 22289, 10, -4 },
{ 15323, 10, -4 },
{ 22092, 10, -4 },
{ 26913, 10, -4 },
{ 8083, 10, -4 },
{ 1117, 10, -4 },
{ -3397, 10, -4 },
{ -5118, 10, -4 },
{ 17072, 10, -4 },
{ -248, 10, -4 },
{ -28307, 10, -4 },
{ -28307, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
18,
19,
20
},
aid2 {
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 512, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07338004400000000000000000000000000000000003000
00000400000000010000001C0614400000080AC1502431C182504002A10026626770C200112007
0028881830668A08202281939180200460900008C8071000000000004000200000800000800040
000100000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benz
enesulfonamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benz
enesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-az
epin-7-yl)benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benz
enesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloranyl-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)b
enzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benz
enesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C12H14ClN3O4S/c13-10-6-5-9(16(17)18)8-11(10)21(19
,20)15-12-4-2-1-3-7-14-12/h5-6,8H,1-4,7H2,(H,14,15)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JOZJTLOULKCKND-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 18, 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 "331.0393548"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H14ClN3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "331.78"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC(=NCC1)NS(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC(=NCC1)NS(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 113, 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 "331.0393548"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}