46903216 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 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 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 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 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 2 2 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 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 1 1 1 1 15 10 16 25 42 1 1 16 2 17 15 43 2 1 17 3 20 16 44 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 6.4641 5.5981 5.5981 9.0785 4.732 9.0785 6.4641 5.4641 7.4641 8.1962 8.1962 3.866 4.732 6.4641 7.3301 6.4641 6.4641 3 4.732 7.3301 2.5 2 5.232 4.232 7.3301 9.0901 4.732 9.0901 5.5981 9.9962 9.9962 5.5981 6.4641 4.732 5.5981 7.3301 5.5981 7.3301 6.4641 3.866 6.4641 7.8671 6.4641 6.4641 2.8395 5.3309 7.7287 6.9316 2.975 2.025 1.4174 1.8923 5.8147 5.3397 4.1244 3.6494 7.5422 7.9407 3.866 4.1951 10.5319 10.5319 5.9966 5.1996 5.0611 7.8671 5.0611 7.8671 3.3291 5.8441 6.4641 7.0841 -1.933 0.567 2.567 -0.4676 2.067 3.6016 4.067 -1.933 -1.933 1.067 2.067 0.567 4.067 -0.933 0.567 1.067 2.067 1.067 5.067 2.567 1.933 1.067 5.933 5.933 -0.433 0.5323 1.067 2.6016 3.567 1.0462 2.0878 -0.433 -2.933 -0.933 -3.433 -3.433 -4.433 -4.433 -4.933 -1.433 -5.933 0.257 0.447 2.687 0.4681 4.9065 3.0419 3.0419 2.3315 2.3315 1.279 0.4564 5.721 6.5436 6.5436 5.721 -1.0156 -0.3254 -0.053 3.757 0.7341 2.3999 0.0419 0.0419 -3.123 -3.123 -4.743 -4.743 -1.743 -5.933 -6.553 -5.933 8 8 8 6 5 5 8 8 8 8 8 8 8 8 8 10 10 11 15 16 17 26 28 30 33 33 35 36 37 38 11 26 28 25 2 3 30 31 31 35 36 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 00000371E07BBC004000000000000000000018300000000000003C4080000000000000810000001E04184000000C3CE1D806320982C00402C81A21521870C200102000001A88980800C90B60228091109D20002696009A89873080000E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(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 IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 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>)-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 IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(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 IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(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 IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HKCOTUCXXPIVMU-OTNCWRBYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.18933414 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H31N5O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.6 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)NC4CC4)OC(=O)NC5CC5 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)NC4CC4)OC(=O)NC5CC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.18933414 41 3 3 0 0 0 0 0 1 -1