PC-Compounds ::= {
{
id {
id cid 941651
},
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,
53,
54,
55,
56,
57,
58,
59
},
element {
s,
s,
o,
o,
n,
n,
n,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
3,
4,
7,
22,
19,
21,
8,
9,
12,
10,
11,
14,
29,
30,
10,
31,
32,
11,
33,
34,
35,
36,
37,
38,
13,
39,
40,
15,
41,
42,
43,
44,
45,
16,
46,
17,
18,
19,
20,
21,
24,
23,
22,
47,
26,
25,
25,
48,
27,
49,
50,
28,
51,
28,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
double,
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,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 15,
ltop 13,
lbottom 46,
right 16,
rtop 17,
rbottom 18,
parity same,
type planar
}
},
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,
53,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 81962, 10, -4 },
{ 4666, 10, -3 },
{ 86995, 10, -4 },
{ 76928, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 90602, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 6426, 10, -3 },
{ 38, 10, -1 },
{ 73321, 10, -4 },
{ 6426, 10, -3 },
{ 29061, 10, -4 },
{ 73321, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 99282, 10, -4 },
{ 90564, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 68656, 10, -4 },
{ 76626, 10, -4 },
{ 76626, 10, -4 },
{ 68656, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 532, 10, -2 },
{ 49215, 10, -4 },
{ 57441, 10, -4 },
{ 61426, 10, -4 },
{ 93062, 10, -4 },
{ 95331, 10, -4 },
{ 86862, 10, -4 },
{ 41291, 10, -4 },
{ 64188, 10, -4 },
{ 64188, 10, -4 },
{ 29132, 10, -4 },
{ 78678, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 96203, 10, -4 },
{ 104663, 10, -4 },
{ 102361, 10, -4 },
{ 96764, 10, -4 },
{ 9054, 10, -3 },
{ 84364, 10, -4 }
},
y {
{ -12085, 10, -4 },
{ -32327, 10, -4 },
{ -20726, 10, -4 },
{ -3444, 10, -4 },
{ 17673, 10, -4 },
{ 27673, 10, -4 },
{ -7052, 10, -4 },
{ 27673, 10, -4 },
{ 12673, 10, -4 },
{ 32673, 10, -4 },
{ 17673, 10, -4 },
{ 12673, 10, -4 },
{ 2673, 10, -4 },
{ 32673, 10, -4 },
{ -2327, 10, -4 },
{ -12327, 10, -4 },
{ -17327, 10, -4 },
{ -17327, 10, -4 },
{ -27327, 10, -4 },
{ -1198, 10, -3 },
{ -27327, 10, -4 },
{ -17118, 10, -4 },
{ -32673, 10, -4 },
{ -1198, 10, -3 },
{ -27535, 10, -4 },
{ -32673, 10, -4 },
{ -17118, 10, -4 },
{ -27535, 10, -4 },
{ -12018, 10, -4 },
{ 2948, 10, -4 },
{ 33499, 10, -4 },
{ 26597, 10, -4 },
{ 7924, 10, -4 },
{ 7924, 10, -4 },
{ 37423, 10, -4 },
{ 37423, 10, -4 },
{ 11847, 10, -4 },
{ 1875, 10, -3 },
{ 18499, 10, -4 },
{ 11597, 10, -4 },
{ -3153, 10, -4 },
{ 375, 10, -3 },
{ 27304, 10, -4 },
{ 35773, 10, -4 },
{ 38043, 10, -4 },
{ 773, 10, -4 },
{ -578, 10, -3 },
{ -38873, 10, -4 },
{ -578, 10, -3 },
{ -30656, 10, -4 },
{ -38873, 10, -4 },
{ -13998, 10, -4 },
{ -30656, 10, -4 },
{ -174, 10, -2 },
{ -15098, 10, -4 },
{ -6637, 10, -4 },
{ 2972, 10, -4 },
{ 9148, 10, -4 },
{ 2924, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
18,
19,
20,
21,
22,
23,
24,
26,
27
},
aid2 {
19,
20,
21,
24,
23,
22,
26,
25,
25,
27,
28,
28
}
}
}
}
}
},
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 { 711, 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 6
},
{
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 0
},
{
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 '00000371E07B30006000000000000000000000000000000000003C68
81000000000000914000001C04004000000C00C1580432018300000A8002204200704200102008
10088818080088086022A01110942000208000A888070080C00E00080080000400000010010000
080000000000000000'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 "(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene
]thioxanthene-2-sulfonamide"
},
{
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 "(9Z)-N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene
]-2-thioxanthenesulfonamide"
},
{
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 "(9Z)-N,N-dimethyl-9-[3-(4-methylpiper
azin-1-yl)propylidene]thioxanthene-2-sulfonamide"
},
{
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 "(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene
]thioxanthene-2-sulfonamide"
},
{
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 "(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene
]thioxanthene-2-sulfonamide"
},
{
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 "(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazino)propylidene]thi
oxanthene-2-sulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-1
8)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-1
6H2,1-3H3/b19-8-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GFBKORZTTCHDGY-UWVJOHFNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "443.17011952"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H29N3O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "443.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C
)C"
},
{
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 { 775, 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 "443.17011952"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}