46903217 -OEChem-05092408502D 72 76 0 1 0 0 0 0 0999 V2000 7.0468 -2.2694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 0.3238 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 5.3184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 2.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6612 -0.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6612 3.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0468 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 1.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 3.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 0.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7788 1.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.2694 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4487 0.2306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 3.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 0.2306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0468 0.7306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0468 1.7306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9128 2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 0.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5788 0.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5788 1.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 3.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -4.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -4.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 0.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 4.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -6.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 1.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 5.3184 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 5.8147 6.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 6.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -0.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 0.1106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 2.3506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3113 2.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5143 2.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1249 -1.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 -0.6618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1146 0.3977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5793 -0.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 -0.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1146 2.0635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -0.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -3.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -3.4594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 3.4206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 -5.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4497 -5.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4268 -6.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -6.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6668 -6.2694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 2.1400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7134 5.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 2.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.0022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 6.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 6.7710 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 28 1 0 0 0 0 2 36 1 0 0 0 0 2 43 1 0 0 0 0 3 37 1 0 0 0 0 3 45 1 0 0 0 0 18 4 1 1 0 0 0 4 27 1 0 0 0 0 19 5 1 1 0 0 0 5 29 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 10 27 2 0 0 0 0 11 29 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 14 21 1 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 15 36 1 0 0 0 0 15 57 1 0 0 0 0 16 29 1 0 0 0 0 16 37 1 0 0 0 0 16 60 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 6 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 30 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 30 38 3 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 37 41 2 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 40 42 1 0 0 0 0 40 67 1 0 0 0 0 41 44 1 0 0 0 0 41 68 1 0 0 0 0 42 43 2 0 0 0 0 42 69 1 0 0 0 0 43 70 1 0 0 0 0 44 45 2 0 0 0 0 44 71 1 0 0 0 0 45 72 1 0 0 0 0 M END > 46903217 > 1 > 1320 > 11 > 2 > 11 > AAADceB7vABgAAAAAAAAAAAAAAAAASJAAAA8QIAAAAAAAACB8AAAHgQYQAAADDzl2AayiYLABArMGiFSWHDDAJBhChlaiBgIZMkLYCLgkZGdIAhmlgD6yYcwgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA== > [(2S,3R,4R)-6,9-dioxo-4-[[prop-2-ynyl(p-tolylsulfonyl)amino]methyl]-3-(2-thienylcarbamoyloxy)-1,2,3,4-tetrahydropyridazino[1,2-a]pyridazin-2-yl] N-(2-thienyl)carbamate > 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]pyridazin-2-yl] ester > [(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 > [(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 > [(2S,3R,4R)-4-[[(4-methylphenyl)sulfonyl-prop-2-ynyl-amino]methyl]-6,9-bis(oxidanylidene)-3-(thiophen-2-ylcarbamoyloxy)-1,2,3,4-tetrahydropyridazino[1,2-a]pyridazin-2-yl] N-thiophen-2-ylcarbamate > N-(2-thienyl)carbamic acid [(2S,3R,4R)-6,9-diketo-4-[[propargyl(tosyl)amino]methyl]-3-(2-thienylcarbamoyloxy)-1,2,3,4-tetrahydropyridazino[1,2-a]pyridazin-2-yl] ester > InChI=1S/C29H27N5O8S3/c1-3-14-32(45(39,40)20-10-8-19(2)9-11-20)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 > SRAGKCODTHYKPM-UMTXDNHDSA-N > 3.3 > 669.10217636 > C29H27N5O8S3 > 669.8 > 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 > 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 > 220 > 669.10217636 > 0 > 45 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 12 13 8 12 22 8 13 23 8 17 21 6 2 36 8 2 43 8 22 24 8 23 26 8 24 26 8 28 31 8 28 32 8 3 37 8 3 45 8 31 33 8 32 34 8 33 35 8 34 35 8 36 40 8 37 41 8 18 4 5 40 42 8 41 44 8 42 43 8 44 45 8 19 5 5 $$$$