46903216
  -OEChem-05082422582D

 72 76  0     1  0  0  0  0  0999 V2000
    6.4641   -1.9330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785   -0.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0785    3.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641   -1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.9330    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.3301    0.5670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4641    1.0670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4641    2.0670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0901    0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0901    2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962    1.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -5.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    0.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309    4.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287    3.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    3.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    2.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    2.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    0.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    5.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    6.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    6.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    5.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -1.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407   -0.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319    0.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319    2.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -3.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -3.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -4.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -4.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   -5.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -6.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841   -5.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 14  1  0  0  0  0
  1 33  1  0  0  0  0
 16  2  1  1  0  0  0
  2 27  1  0  0  0  0
 17  3  1  1  0  0  0
  3 29  1  0  0  0  0
  4 26  2  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 29  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 20  1  0  0  0  0
 11 28  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 12 59  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 13 60  1  0  0  0  0
 14 25  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  6  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 34  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 40  3  0  0  0  0
 35 37  1  0  0  0  0
 35 65  1  0  0  0  0
 36 38  2  0  0  0  0
 36 66  1  0  0  0  0
 37 39  2  0  0  0  0
 37 67  1  0  0  0  0
 38 39  1  0  0  0  0
 38 68  1  0  0  0  0
 39 41  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
 41 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46903216

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vABAAAAAAAAAAAAAGDAAAAAAAAA8QIAAAAAAAACBAAAAHgQYQAAADDzh2AYyCYLABALIGiFSGHDCABAgAAAaiJgIAMkLYCKAkRCdIAAmlgCaiYcwgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4R)-3-(cyclopropylcarbamoyloxy)-6,9-dioxo-4-[[prop-2-ynyl(p-tolylsulfonyl)amino]methyl]-1,2,3,4-tetrahydropyridazino[1,2-a]pyridazin-2-yl] N-cyclopropylcarbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclopropylcarbamic acid [(2S,3R,4R)-3-[(cyclopropylamino)-oxomethoxy]-4-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]-6,9-dioxo-1,2,3,4-tetrahydropyridazino[1,2-a]pyridazin-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>,4<I>R</I>)-3-(cyclopropylcarbamoyloxy)-4-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]-6,9-dioxo-1,2,3,4-tetrahydropyridazino[1,2-a]pyridazin-2-yl] <I>N</I>-cyclopropylcarbamate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4R)-3-(cyclopropylcarbamoyloxy)-4-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]-6,9-dioxo-1,2,3,4-tetrahydropyridazino[1,2-a]pyridazin-2-yl] N-cyclopropylcarbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4R)-3-(cyclopropylcarbamoyloxy)-4-[[(4-methylphenyl)sulfonyl-prop-2-ynyl-amino]methyl]-6,9-bis(oxidanylidene)-1,2,3,4-tetrahydropyridazino[1,2-a]pyridazin-2-yl] N-cyclopropylcarbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
HKCOTUCXXPIVMU-OTNCWRBYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
585.18933414

> <PUBCHEM_MOLECULAR_FORMULA>
C27H31N5O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
585.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CC#C)CC2C(C(CN3N2C(=O)C=CC3=O)OC(=O)NC4CC4)OC(=O)NC5CC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
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

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
585.18933414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  26  8
11  28  8
15  25  6
16  2  5
26  30  8
28  31  8
17  3  5
30  31  8
33  35  8
33  36  8
35  37  8
36  38  8
37  39  8
38  39  8

$$$$