PC-Compounds ::= {
{
id {
id cid 46903216
},
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,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
28,
30,
30,
31,
32,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
41,
41,
41
},
aid2 {
8,
9,
14,
33,
16,
27,
17,
29,
26,
27,
28,
29,
11,
15,
26,
20,
28,
18,
27,
59,
19,
29,
60,
25,
32,
16,
25,
42,
17,
43,
20,
44,
21,
22,
45,
23,
24,
46,
47,
48,
22,
49,
50,
51,
52,
24,
53,
54,
55,
56,
57,
58,
30,
31,
31,
61,
62,
34,
63,
64,
35,
36,
40,
37,
65,
38,
66,
39,
67,
39,
68,
41,
69,
70,
71,
72
},
order {
double,
double,
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,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 10,
top 16,
bottom 25,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 17,
bottom 15,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 20,
bottom 16,
below 44,
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 {
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 90785, 10, -4 },
{ 4732, 10, -3 },
{ 90785, 10, -4 },
{ 64641, 10, -4 },
{ 54641, 10, -4 },
{ 74641, 10, -4 },
{ 81962, 10, -4 },
{ 81962, 10, -4 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 73301, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 5232, 10, -3 },
{ 4232, 10, -3 },
{ 73301, 10, -4 },
{ 90901, 10, -4 },
{ 4732, 10, -3 },
{ 90901, 10, -4 },
{ 55981, 10, -4 },
{ 99962, 10, -4 },
{ 99962, 10, -4 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 64641, 10, -4 },
{ 3866, 10, -3 },
{ 64641, 10, -4 },
{ 78671, 10, -4 },
{ 64641, 10, -4 },
{ 64641, 10, -4 },
{ 28395, 10, -4 },
{ 53309, 10, -4 },
{ 77287, 10, -4 },
{ 69316, 10, -4 },
{ 2975, 10, -3 },
{ 2025, 10, -3 },
{ 14174, 10, -4 },
{ 18923, 10, -4 },
{ 58147, 10, -4 },
{ 53397, 10, -4 },
{ 41244, 10, -4 },
{ 36494, 10, -4 },
{ 75422, 10, -4 },
{ 79407, 10, -4 },
{ 3866, 10, -3 },
{ 41951, 10, -4 },
{ 105319, 10, -4 },
{ 105319, 10, -4 },
{ 59966, 10, -4 },
{ 51996, 10, -4 },
{ 50611, 10, -4 },
{ 78671, 10, -4 },
{ 50611, 10, -4 },
{ 78671, 10, -4 },
{ 33291, 10, -4 },
{ 58441, 10, -4 },
{ 64641, 10, -4 },
{ 70841, 10, -4 }
},
y {
{ -1933, 10, -3 },
{ 567, 10, -3 },
{ 2567, 10, -3 },
{ -4676, 10, -4 },
{ 2067, 10, -3 },
{ 36016, 10, -4 },
{ 4067, 10, -3 },
{ -1933, 10, -3 },
{ -1933, 10, -3 },
{ 1067, 10, -3 },
{ 2067, 10, -3 },
{ 567, 10, -3 },
{ 4067, 10, -3 },
{ -933, 10, -3 },
{ 567, 10, -3 },
{ 1067, 10, -3 },
{ 2067, 10, -3 },
{ 1067, 10, -3 },
{ 5067, 10, -3 },
{ 2567, 10, -3 },
{ 1933, 10, -3 },
{ 1067, 10, -3 },
{ 5933, 10, -3 },
{ 5933, 10, -3 },
{ -433, 10, -3 },
{ 5323, 10, -4 },
{ 1067, 10, -3 },
{ 26016, 10, -4 },
{ 3567, 10, -3 },
{ 10462, 10, -4 },
{ 20878, 10, -4 },
{ -433, 10, -3 },
{ -2933, 10, -3 },
{ -933, 10, -3 },
{ -3433, 10, -3 },
{ -3433, 10, -3 },
{ -4433, 10, -3 },
{ -4433, 10, -3 },
{ -4933, 10, -3 },
{ -1433, 10, -3 },
{ -5933, 10, -3 },
{ 257, 10, -3 },
{ 447, 10, -3 },
{ 2687, 10, -3 },
{ 4681, 10, -4 },
{ 49065, 10, -4 },
{ 30419, 10, -4 },
{ 30419, 10, -4 },
{ 23315, 10, -4 },
{ 23315, 10, -4 },
{ 1279, 10, -3 },
{ 4564, 10, -4 },
{ 5721, 10, -3 },
{ 65436, 10, -4 },
{ 65436, 10, -4 },
{ 5721, 10, -3 },
{ -10156, 10, -4 },
{ -3254, 10, -4 },
{ -53, 10, -3 },
{ 3757, 10, -3 },
{ 7341, 10, -4 },
{ 23999, 10, -4 },
{ 419, 10, -4 },
{ 419, 10, -4 },
{ -3123, 10, -3 },
{ -3123, 10, -3 },
{ -4743, 10, -3 },
{ -4743, 10, -3 },
{ -1743, 10, -3 },
{ -5933, 10, -3 },
{ -6553, 10, -3 },
{ -5933, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
15,
16,
17,
26,
28,
30,
33,
33,
35,
36,
37,
38
},
aid2 {
11,
26,
28,
25,
2,
3,
30,
31,
31,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 124, 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 9
},
{
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 '00000371E07BBC004000000000000000000018300000000000003C40
80000000000000810000001E04184000000C3CE1D806320982C00402C81A21521870C200102000
001A88980800C90B60228091109D20002696009A89873080000E10000000000000002000000000
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)-3-(cyclopropylcarbamoyloxy)-6,9-dioxo-4-[[prop
-2-ynyl(p-tolylsulfonyl)amino]methyl]-1,2,3,4-tetrahydropyridazino[1,2-a]pyrid
azin-2-yl] N-cyclopropylcarbamate"
},
{
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-cyclopropylcarbamic acid
[(2S,3R,4R)-3-[(cyclopropylamino)-oxomethoxy]-4-[[(4-methylphenyl)sulfonyl-pr
op-2-ynylamino]methyl]-6,9-dioxo-1,2,3,4-tetrahydropyridazino[1,2-a]pyridazin-
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)-3-(cyclopropylcarbamoylox
y)-4-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]-6,9-dioxo-1,2,3,4-tet
rahydropyridazino[1,2-a]pyridazin-2-yl] N-cyclopropylcarbamate"
},
{
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)-3-(cyclopropylcarbamoyloxy)-4-[[(4-methylpheny
l)sulfonyl-prop-2-ynylamino]methyl]-6,9-dioxo-1,2,3,4-tetrahydropyridazino[1,2
-a]pyridazin-2-yl] N-cyclopropylcarbamate"
},
{
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)-3-(cyclopropylcarbamoyloxy)-4-[[(4-methylpheny
l)sulfonyl-prop-2-ynyl-amino]methyl]-6,9-bis(oxidanylidene)-1,2,3,4-tetrahydro
pyridazino[1,2-a]pyridazin-2-yl] N-cyclopropylcarbamate"
},
{
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-cyclopropylcarbamic acid
[(2S,3R,4R)-3-(cyclopropylcarbamoyloxy)-6,9-diketo-4-[[propargyl(tosyl)amino]
methyl]-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/C27H31N5O8S/c1-3-14-30(41(37,38)20-10-4-17(2)5-11
-20)15-21-25(40-27(36)29-19-8-9-19)22(39-26(35)28-18-6-7-18)16-31-23(33)12-13-
24(34)32(21)31/h1,4-5,10-13,18-19,21-22,25H,6-9,14-16H2,2H3,(H,28,35)(H,29,36)
/t21-,22+,25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HKCOTUCXXPIVMU-OTNCWRBYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "585.18933414"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H31N5O8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "585.6"
},
{
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)NC4CC4)OC(=O)NC5CC5"
},
{
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)NC4CC4)OC(=O)NC5CC5"
},
{
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 { 163, 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 "585.18933414"
}
},
count {
heavy-atom 41,
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
}
}
}