PC-Compounds ::= {
{
id {
id cid 46903217
},
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,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
element {
s,
s,
s,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
10,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
25,
26,
28,
28,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
37,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
43,
44,
44,
45
},
aid2 {
8,
9,
14,
28,
36,
43,
37,
45,
18,
27,
19,
29,
22,
23,
27,
29,
13,
17,
22,
20,
23,
21,
25,
27,
36,
57,
29,
37,
60,
18,
21,
46,
19,
47,
20,
48,
49,
50,
51,
52,
24,
26,
26,
53,
30,
54,
55,
56,
31,
32,
38,
33,
58,
34,
59,
35,
61,
35,
62,
39,
40,
41,
63,
64,
65,
66,
42,
67,
44,
68,
43,
69,
70,
45,
71,
72
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
triple,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 12,
top 18,
bottom 21,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 19,
bottom 17,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 20,
bottom 18,
below 48,
parity counterclockwise,
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,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 70468, 10, -4 },
{ 26691, 10, -4 },
{ 45057, 10, -4 },
{ 61808, 10, -4 },
{ 61808, 10, -4 },
{ 96612, 10, -4 },
{ 96612, 10, -4 },
{ 60468, 10, -4 },
{ 80468, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 87788, 10, -4 },
{ 87788, 10, -4 },
{ 70468, 10, -4 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 79128, 10, -4 },
{ 79128, 10, -4 },
{ 96728, 10, -4 },
{ 96728, 10, -4 },
{ 105788, 10, -4 },
{ 61808, 10, -4 },
{ 105788, 10, -4 },
{ 53147, 10, -4 },
{ 70468, 10, -4 },
{ 61808, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 61808, 10, -4 },
{ 79128, 10, -4 },
{ 70468, 10, -4 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 70468, 10, -4 },
{ 34782, 10, -4 },
{ 61237, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 58147, 10, -4 },
{ 48147, 10, -4 },
{ 84497, 10, -4 },
{ 70468, 10, -4 },
{ 70468, 10, -4 },
{ 83113, 10, -4 },
{ 75143, 10, -4 },
{ 81249, 10, -4 },
{ 85234, 10, -4 },
{ 111146, 10, -4 },
{ 65793, 10, -4 },
{ 57822, 10, -4 },
{ 111146, 10, -4 },
{ 44487, 10, -4 },
{ 56438, 10, -4 },
{ 84497, 10, -4 },
{ 47778, 10, -4 },
{ 56438, 10, -4 },
{ 84497, 10, -4 },
{ 39118, 10, -4 },
{ 64268, 10, -4 },
{ 70468, 10, -4 },
{ 76668, 10, -4 },
{ 39389, 10, -4 },
{ 67134, 10, -4 },
{ 22478, 10, -4 },
{ 13834, 10, -4 },
{ 61792, 10, -4 },
{ 44503, 10, -4 }
},
y {
{ -22694, 10, -4 },
{ 3238, 10, -4 },
{ 53184, 10, -4 },
{ 2306, 10, -4 },
{ 22306, 10, -4 },
{ -804, 10, -3 },
{ 32652, 10, -4 },
{ -22694, 10, -4 },
{ -22694, 10, -4 },
{ 17306, 10, -4 },
{ 37306, 10, -4 },
{ 7306, 10, -4 },
{ 17306, 10, -4 },
{ -12694, 10, -4 },
{ 2306, 10, -4 },
{ 37306, 10, -4 },
{ 2306, 10, -4 },
{ 7306, 10, -4 },
{ 17306, 10, -4 },
{ 22306, 10, -4 },
{ -7694, 10, -4 },
{ 1959, 10, -4 },
{ 22652, 10, -4 },
{ 7098, 10, -4 },
{ -7694, 10, -4 },
{ 17514, 10, -4 },
{ 7306, 10, -4 },
{ -32694, 10, -4 },
{ 32306, 10, -4 },
{ -12694, 10, -4 },
{ -37694, 10, -4 },
{ -37694, 10, -4 },
{ -47694, 10, -4 },
{ -47694, 10, -4 },
{ -52694, 10, -4 },
{ 7306, 10, -4 },
{ 47306, 10, -4 },
{ -17694, 10, -4 },
{ -62694, 10, -4 },
{ 17251, 10, -4 },
{ 53184, 10, -4 },
{ 1933, 10, -3 },
{ 1067, 10, -3 },
{ 62694, 10, -4 },
{ 62694, 10, -4 },
{ -794, 10, -4 },
{ 1106, 10, -4 },
{ 23506, 10, -4 },
{ 27055, 10, -4 },
{ 27055, 10, -4 },
{ -1352, 10, -3 },
{ -6618, 10, -4 },
{ 3977, 10, -4 },
{ -2945, 10, -4 },
{ -2945, 10, -4 },
{ 20635, 10, -4 },
{ -3894, 10, -4 },
{ -34594, 10, -4 },
{ -34594, 10, -4 },
{ 34206, 10, -4 },
{ -50794, 10, -4 },
{ -50794, 10, -4 },
{ -20794, 10, -4 },
{ -62694, 10, -4 },
{ -68894, 10, -4 },
{ -62694, 10, -4 },
{ 214, 10, -2 },
{ 51268, 10, -4 },
{ 24994, 10, -4 },
{ 10022, 10, -4 },
{ 6771, 10, -3 },
{ 6771, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
12,
12,
13,
17,
18,
19,
22,
23,
24,
28,
28,
31,
32,
33,
34,
36,
37,
40,
41,
42,
44
},
aid2 {
36,
43,
37,
45,
13,
22,
23,
21,
4,
5,
24,
26,
26,
31,
32,
33,
34,
35,
35,
40,
41,
42,
44,
43,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
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 { 132, 10, 1 }
},
{
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 11
},
{
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 2
},
{
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 11
},
{
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 '00000371E07BBC006000000000000000000000000001224000003C40
8000000000000081F000001E04184000000C3CE5D806B28982C0040ACC1A21525870C30090610A
195A88180864C90B6022E091919D2008669600FAC9873080000E10000000000000002000000000
000000000000000000'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 "[(2S,3R,4R)-6,9-dioxo-4-[[prop-2-ynyl(p-tolylsulfonyl)amin
o]methyl]-3-(2-thienylcarbamoyloxy)-1,2,3,4-tetrahydropyridazino[1,2-a]pyridaz
in-2-yl] N-(2-thienyl)carbamate"
},
{
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 "N-thiophen-2-ylcarbamic acid
[(2S,3R,4R)-4-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]-6,9-dioxo-3
-[oxo-(thiophen-2-ylamino)methoxy]-1,2,3,4-tetrahydropyridazino[1,2-a]pyridazi
n-2-yl] ester"
},
{
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 "[(2S,3R,4R)-4-[[(4-methylphenyl)sulfo
nyl-prop-2-ynylamino]methyl]-6,9-dioxo-3-(thiophen-2-ylcarbamoyloxy)-1,2,3,4-t
etrahydropyridazino[1,2-a]pyridazin-2-yl] N-thiophen-2-ylcarbamate"
},
{
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 "[(2S,3R,4R)-4-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]
methyl]-6,9-dioxo-3-(thiophen-2-ylcarbamoyloxy)-1,2,3,4-tetrahydropyridazino[1
,2-a]pyridazin-2-yl] N-thiophen-2-ylcarbamate"
},
{
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 "[(2S,3R,4R)-4-[[(4-methylphenyl)sulfonyl-prop-2-ynyl-amino
]methyl]-6,9-bis(oxidanylidene)-3-(thiophen-2-ylcarbamoyloxy)-1,2,3,4-tetrahyd
ropyridazino[1,2-a]pyridazin-2-yl] N-thiophen-2-ylcarbamate"
},
{
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 "N-(2-thienyl)carbamic acid
[(2S,3R,4R)-6,9-diketo-4-[[propargyl(tosyl)amino]methyl]-3-(2-thienylcarbamoy
loxy)-1,2,3,4-tetrahydropyridazino[1,2-a]pyridazin-2-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H27N5O8S3/c1-3-14-32(45(39,40)20-10-8-19(2)9-1
1-20)17-21-27(42-29(38)31-24-7-5-16-44-24)22(41-28(37)30-23-6-4-15-43-23)18-33
-25(35)12-13-26(36)34(21)33/h1,4-13,15-16,21-22,27H,14,17-18H2,2H3,(H,30,37)(H
,31,38)/t21-,22+,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SRAGKCODTHYKPM-UMTXDNHDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "669.10217636"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H27N5O8S3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "669.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)N(CC#C)CC2C(C(CN3N2C(=O)C=CC3=O)OC(
=O)NC4=CC=CS4)OC(=O)NC5=CC=CS5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)N(CC#C)C[C@@H]2[C@H]([C@H](CN3N2C(=
O)C=CC3=O)OC(=O)NC4=CC=CS4)OC(=O)NC5=CC=CS5"
},
{
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 { 22, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "669.10217636"
}
},
count {
heavy-atom 45,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}