PC-Compounds ::= {
{
id {
id cid 394386
},
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
},
element {
cl,
s,
s,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
14,
15,
15,
16,
16,
18,
19,
19,
22,
22,
24,
24,
24
},
aid2 {
21,
13,
17,
23,
24,
11,
28,
18,
22,
20,
22,
11,
12,
13,
13,
14,
17,
23,
21,
23,
15,
25,
14,
16,
19,
17,
21,
18,
26,
20,
20,
27,
29,
30,
31,
32,
33
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 4,
top 7,
bottom 15,
below 25,
parity any,
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
},
conformers {
{
x {
{ 52713, 10, -4 },
{ 2, 10, 0 },
{ 23622, 10, -4 },
{ 50393, 10, -4 },
{ 52375, 10, -4 },
{ 38436, 10, -4 },
{ 34252, 10, -4 },
{ 20314, 10, -4 },
{ 21468, 10, -4 },
{ 3846, 10, -3 },
{ 4046, 10, -3 },
{ 36344, 10, -4 },
{ 24365, 10, -4 },
{ 27684, 10, -4 },
{ 36313, 10, -4 },
{ 45005, 10, -4 },
{ 26014, 10, -4 },
{ 45005, 10, -4 },
{ 27684, 10, -4 },
{ 36344, 10, -4 },
{ 42779, 10, -4 },
{ 48324, 10, -4 },
{ 27732, 10, -4 },
{ 29461, 10, -4 },
{ 44148, 10, -4 },
{ 50374, 10, -4 },
{ 22315, 10, -4 },
{ 54091, 10, -4 },
{ 5422, 10, -3 },
{ 47036, 10, -4 },
{ 24428, 10, -4 },
{ 33082, 10, -4 },
{ 34494, 10, -4 }
},
y {
{ -18168, 10, -4 },
{ -3332, 10, -4 },
{ -39437, 10, -4 },
{ -48, 10, -4 },
{ 38477, 10, -4 },
{ 46525, 10, -4 },
{ 7088, 10, -4 },
{ 15136, 10, -4 },
{ -21541, 10, -4 },
{ -29203, 10, -4 },
{ -1199, 10, -4 },
{ 16806, 10, -4 },
{ 6058, 10, -4 },
{ 21806, 10, -4 },
{ -10687, 10, -4 },
{ 21806, 10, -4 },
{ -11761, 10, -4 },
{ 31806, 10, -4 },
{ 31806, 10, -4 },
{ 36806, 10, -4 },
{ -1932, 10, -3 },
{ 47555, 10, -4 },
{ -30321, 10, -4 },
{ -47555, 10, -4 },
{ -6183, 10, -4 },
{ 18706, 10, -4 },
{ 34906, 10, -4 },
{ -5024, 10, -4 },
{ 49473, 10, -4 },
{ 5362, 10, -3 },
{ -51176, 10, -4 },
{ -52588, 10, -4 },
{ -43935, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
14,
15,
15,
16,
18,
19
},
aid2 {
12,
13,
13,
14,
17,
23,
21,
23,
4,
14,
16,
19,
17,
21,
18,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 509, 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 8
},
{
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 1
},
{
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 1
},
{
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 '00000371C073B0006400000000000000000000000001624000003C58
80000000000058B1FC00001E06000800000C0EE1DE27B3DFB70C1608A0032462640082D82D613E
B001D8303EFE989D7EA2E4F8DBB4742E6EC01BCEF827B050030000400002000040200080000400
008040000000000000'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 "18-chloro-16-methylsulfanyl-5,7-dioxa-13-thia-1,11,15,17-t
etrazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-2,4(8),9,11,14(19),15,17-hepta
en-20-ol"
},
{
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 "18-chloro-16-(methylthio)-5,7-dioxa-13-thia-1,11,15,17-tet
razapentacyclo[10.8.0.02,10.04,8.014,19]eicosa-2,4(8),9,11,14(19),15,17-heptae
n-20-ol"
},
{
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 "18-chloro-16-methylsulfanyl-5,7-dioxa-13-thia-1,11,15,17-t
etrazapentacyclo[10.8.0.02,10.04,8.014,19]ico
sa-2,4(8),9,11,14(19),15,17-heptaen-20-ol"
},
{
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 "18-chloro-16-methylsulfanyl-5,7-dioxa-13-thia-1,11,15,17-t
etrazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-2,4(8),9,11,14(19),15,17-hepta
en-20-ol"
},
{
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 "18-chloranyl-16-methylsulfanyl-5,7-dioxa-13-thia-1,11,15,1
7-tetrazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-2,4(8),9,11,14(19),15,17-he
ptaen-20-ol"
},
{
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 "18-chloro-16-(methylthio)-5,7-dioxa-13-thia-1,11,15,17-tet
razapentacyclo[10.8.0.02,10.04,8.014,19]eicosa-2,4(8),9,11,14(19),15,17-heptae
n-20-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H9ClN4O3S2/c1-23-13-17-10(15)9-11(18-13)24-14-
16-5-2-7-8(22-4-21-7)3-6(5)19(14)12(9)20/h2-3,12,20H,4H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RKJDHQCMJGIWCL-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "379.9804602"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H9ClN4O3S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "380.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CSC1=NC2=C(C(N3C4=CC5=C(C=C4N=C3S2)OCO5)O)C(=N1)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CSC1=NC2=C(C(N3C4=CC5=C(C=C4N=C3S2)OCO5)O)C(=N1)Cl"
},
{
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 { 133, 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 "379.9804602"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}