46903217 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 16 16 16 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 3 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 17 12 18 21 46 1 1 18 4 19 17 47 2 1 19 5 20 18 48 2 1 1 5 255 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 7.0468 2.6691 4.5057 6.1808 6.1808 9.6612 9.6612 6.0468 8.0468 5.3147 7.0468 8.7788 8.7788 7.0468 4.4487 5.3147 7.9128 7.0468 7.0468 7.9128 7.9128 9.6728 9.6728 10.5788 6.1808 10.5788 5.3147 7.0468 6.1808 5.3147 6.1808 7.9128 6.1808 7.9128 7.0468 3.5827 5.3147 4.4487 7.0468 3.4782 6.1237 2.5 2 5.8147 4.8147 8.4497 7.0468 7.0468 8.3113 7.5143 8.1249 8.5234 11.1146 6.5793 5.7822 11.1146 4.4487 5.6438 8.4497 4.7778 5.6438 8.4497 3.9118 6.4268 7.0468 7.6668 3.9389 6.7134 2.2478 1.3834 6.1792 4.4503 -2.2694 0.3238 5.3184 0.2306 2.2306 -0.804 3.2652 -2.2694 -2.2694 1.7306 3.7306 0.7306 1.7306 -1.2694 0.2306 3.7306 0.2306 0.7306 1.7306 2.2306 -0.7694 0.1959 2.2652 0.7098 -0.7694 1.7514 0.7306 -3.2694 3.2306 -1.2694 -3.7694 -3.7694 -4.7694 -4.7694 -5.2694 0.7306 4.7306 -1.7694 -6.2694 1.7251 5.3184 1.933 1.067 6.2694 6.2694 -0.0794 0.1106 2.3506 2.7055 2.7055 -1.352 -0.6618 0.3977 -0.2945 -0.2945 2.0635 -0.3894 -3.4594 -3.4594 3.4206 -5.0794 -5.0794 -2.0794 -6.2694 -6.8894 -6.2694 2.14 5.1268 2.4994 1.0022 6.771 6.771 8 8 8 8 8 8 8 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1320 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBC006000000000000000000000000001224000003C408000000000000081F000001E04184000000C3CE5D806B28982C0040ACC1A21525870C30090610A195A88180864C90B6022E091919D2008669600FAC9873080000E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(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 IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>,3<I>R</I>,4<I>R</I>)-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] <I>N</I>-thiophen-2-ylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(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 IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(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 IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 Standard 1 1.0.6 InChI iupac.org 2021.05.07 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SRAGKCODTHYKPM-UMTXDNHDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 669.10217636 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H27N5O8S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 669.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 220 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 669.10217636 45 3 3 0 0 0 0 0 1 -1