PC-Compounds ::= {
{
id {
id cid 5470332
},
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
},
element {
cl,
s,
o,
o,
o,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 4,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
13,
13,
13,
14,
15,
15,
15,
16,
17,
17,
19,
19,
20,
20,
21,
22,
23,
24,
24,
25,
25,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
52,
18,
26,
30,
10,
10,
12,
13,
18,
14,
18,
35,
16,
21,
19,
28,
29,
22,
12,
14,
16,
20,
15,
31,
32,
17,
19,
33,
34,
22,
21,
24,
36,
37,
23,
38,
25,
23,
39,
26,
40,
27,
41,
27,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
order {
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 4435, 10, -3 },
{ 58143, 10, -4 },
{ 14061, 10, -4 },
{ 75153, 10, -4 },
{ 57833, 10, -4 },
{ 67203, 10, -4 },
{ 49201, 10, -4 },
{ 49362, 10, -4 },
{ 84639, 10, -4 },
{ 6653, 10, -3 },
{ 58022, 10, -4 },
{ 67122, 10, -4 },
{ 75882, 10, -4 },
{ 49362, 10, -4 },
{ 75921, 10, -4 },
{ 58022, 10, -4 },
{ 40702, 10, -4 },
{ 58182, 10, -4 },
{ 846, 10, -2 },
{ 75515, 10, -4 },
{ 40702, 10, -4 },
{ 66604, 10, -4 },
{ 75259, 10, -4 },
{ 31762, 10, -4 },
{ 31762, 10, -4 },
{ 22702, 10, -4 },
{ 22702, 10, -4 },
{ 93318, 10, -4 },
{ 75998, 10, -4 },
{ 5381, 10, -4 },
{ 7798, 10, -3 },
{ 81992, 10, -4 },
{ 73822, 10, -4 },
{ 69811, 10, -4 },
{ 43796, 10, -4 },
{ 86698, 10, -4 },
{ 9071, 10, -3 },
{ 80981, 10, -4 },
{ 80566, 10, -4 },
{ 31834, 10, -4 },
{ 31834, 10, -4 },
{ 17344, 10, -4 },
{ 96397, 10, -4 },
{ 98699, 10, -4 },
{ 90239, 10, -4 },
{ 79118, 10, -4 },
{ 7064, 10, -3 },
{ 72877, 10, -4 },
{ 2302, 10, -4 },
{ 0, 10, 0 },
{ 8461, 10, -4 },
{ 5435, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 86025, 10, -4 },
{ 60574, 10, -4 },
{ 25299, 10, -4 },
{ 25428, 10, -4 },
{ 70817, 10, -4 },
{ 70747, 10, -4 },
{ 40332, 10, -4 },
{ 10075, 10, -3 },
{ 30363, 10, -4 },
{ 55332, 10, -4 },
{ 60401, 10, -4 },
{ 75783, 10, -4 },
{ 60332, 10, -4 },
{ 85783, 10, -4 },
{ 45332, 10, -4 },
{ 55332, 10, -4 },
{ 76025, 10, -4 },
{ 9075, 10, -3 },
{ 55118, 10, -4 },
{ 45332, 10, -4 },
{ 40363, 10, -4 },
{ 45205, 10, -4 },
{ 60679, 10, -4 },
{ 39986, 10, -4 },
{ 5554, 10, -3 },
{ 45124, 10, -4 },
{ 105716, 10, -4 },
{ 105783, 10, -4 },
{ 55607, 10, -4 },
{ 69949, 10, -4 },
{ 76836, 10, -4 },
{ 91618, 10, -4 },
{ 8473, 10, -3 },
{ 73785, 10, -4 },
{ 84916, 10, -4 },
{ 91803, 10, -4 },
{ 58045, 10, -4 },
{ 42, 10, -1 },
{ 66878, 10, -4 },
{ 33786, 10, -4 },
{ 42004, 10, -4 },
{ 100335, 10, -4 },
{ 108796, 10, -4 },
{ 111098, 10, -4 },
{ 11114, 10, -3 },
{ 108904, 10, -4 },
{ 100426, 10, -4 },
{ 60988, 10, -4 },
{ 52528, 10, -4 },
{ 50226, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
11,
11,
11,
12,
14,
16,
17,
17,
20,
21,
22,
24,
25,
26
},
aid2 {
16,
21,
12,
14,
16,
20,
17,
22,
21,
24,
23,
25,
23,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 63, 10, 1 }
},
{
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 6
},
{
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 2
},
{
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 5
},
{
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 '00000371E07BB0004400000000000000000000000000000000003C78
81000000000000B1FC00001E04140000000C0CC19E0633C6F3D85400A503246247008288202132
292898203E7C9A8C66E2C4F1DB9434286CC093C8E827B0C0F00E00408140040200200081028008
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 "14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-tr
iazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thi
one;hydrochloride"
},
{
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 "14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-tr
iazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thi
one;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-tr
iazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,
13(17)-heptaene-15-thione;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-tr
iazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thi
one;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-tr
iazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thi
one;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "14-[3-(dimethylamino)propyl]-4-methoxy-10-nitro-8,14,16-tr
iazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17)-heptaene-15-thi
one;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H21N5O3S.ClH/c1-23(2)9-4-10-24-15-7-8-16(25(26
)27)19-17(15)18(22-20(24)29)13-11-12(28-3)5-6-14(13)21-19;/h5-8,11H,4,9-10H2,1
-3H3,(H,22,29);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "TVFTVEWXLUPTTN-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.1131884"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H22ClN5O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)CCCN1C2=C3C(=C4C=C(C=CC4=NC3=C(C=C2)[N+](=O)[O-])OC)N
C1=S.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)CCCN1C2=C3C(=C4C=C(C=CC4=NC3=C(C=C2)[N+](=O)[O-])OC)N
C1=S.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 { 119, 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 "447.1131884"
}
},
count {
heavy-atom 30,
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 2,
tautomers -1
}
}
}