PC-Compounds ::= {
{
id {
id cid 69451740
},
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
},
element {
s,
o,
o,
o,
n,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24
},
aid2 {
3,
4,
6,
9,
15,
12,
34,
35,
14,
36,
15,
16,
37,
17,
24,
42,
43,
11,
12,
25,
26,
13,
27,
28,
15,
29,
14,
30,
31,
32,
33,
17,
19,
18,
20,
22,
21,
38,
21,
39,
40,
23,
41,
24,
44,
45
},
order {
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 5,
top 10,
bottom 15,
below 29,
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,
43,
44,
45
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 7001, 10, -3 },
{ 5001, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6029, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 6029, 10, -3 },
{ 6935, 10, -3 },
{ 6935, 10, -3 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 3403, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 45244, 10, -4 },
{ 4923, 10, -3 },
{ 25369, 10, -4 },
{ 2, 10, 0 },
{ 6538, 10, -3 },
{ 48059, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 60218, 10, -4 },
{ 6538, 10, -3 },
{ 54641, 10, -4 },
{ 74708, 10, -4 },
{ 74708, 10, -4 }
},
y {
{ -38623, 10, -4 },
{ 21377, 10, -4 },
{ -38623, 10, -4 },
{ -38623, 10, -4 },
{ 1377, 10, -4 },
{ -28623, 10, -4 },
{ 21377, 10, -4 },
{ 3103, 10, -3 },
{ -48623, 10, -4 },
{ 1377, 10, -4 },
{ -8623, 10, -4 },
{ 6377, 10, -4 },
{ -13623, 10, -4 },
{ -23623, 10, -4 },
{ 16377, 10, -4 },
{ 31377, 10, -4 },
{ 36377, 10, -4 },
{ 46377, 10, -4 },
{ 36377, 10, -4 },
{ 51377, 10, -4 },
{ 46377, 10, -4 },
{ 51723, 10, -4 },
{ 46585, 10, -4 },
{ 36168, 10, -4 },
{ 3, 10, -2 },
{ 7203, 10, -4 },
{ -7547, 10, -4 },
{ -14449, 10, -4 },
{ 177, 10, -4 },
{ -147, 10, -2 },
{ -7797, 10, -4 },
{ -22547, 10, -4 },
{ -29449, 10, -4 },
{ -4823, 10, -4 },
{ 4477, 10, -4 },
{ -25523, 10, -4 },
{ 18277, 10, -4 },
{ 33277, 10, -4 },
{ 57577, 10, -4 },
{ 49477, 10, -4 },
{ 57923, 10, -4 },
{ -51723, 10, -4 },
{ -51723, 10, -4 },
{ 49706, 10, -4 },
{ 33048, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
12,
16,
16,
17,
18,
18,
19,
20,
22,
23
},
aid2 {
17,
24,
5,
17,
19,
18,
20,
22,
21,
21,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 508, 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 7
},
{
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 4
},
{
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 8
},
{
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 '00000371E073B0004000000000000000000000000000000000003C40
00000000000000B1F000001E00104000000C28C19E043CC0F2C81000A803357754308280203112
2008D8A1B874980860F2C09191942008609400C8C8071888800E00000040000200200000008000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-(8-quinolyl)-6-(sulfamoylamino)hexanamide"
},
{
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 "(2S)-2-amino-N-(8-quinolinyl)-6-(sulfamoylamino)hexanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-quinolin-8-yl-6-(sulfamoylami
no)hexanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-quinolin-8-yl-6-(sulfamoylamino)hexanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-azanyl-N-quinolin-8-yl-6-(sulfamoylamino)hexanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-(8-quinolyl)-6-(sulfamoylamino)hexanamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H21N5O3S/c16-12(7-1-2-10-19-24(17,22)23)15(21)
20-13-8-3-5-11-6-4-9-18-14(11)13/h3-6,8-9,12,19H,1-2,7,10,16H2,(H,20,21)(H2,17
,22,23)/t12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NNUQHICABGSIHY-LBPRGKRZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 5, 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 "351.13651072"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H21N5O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "351.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC2=C(C(=C1)NC(=O)C(CCCCNS(=O)(=O)N)N)N=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC2=C(C(=C1)NC(=O)[C@H](CCCCNS(=O)(=O)N)N)N=CC=C2"
},
{
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 { 149, 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 "351.13651072"
}
},
count {
heavy-atom 24,
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 -1
}
}
}