108075 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 8 8 8 8 8 8 8 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 1 2 2 3 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 18 18 21 21 21 22 22 22 23 23 24 24 25 25 26 27 28 29 29 30 30 31 31 31 32 33 33 34 34 34 35 35 35 36 36 37 37 38 39 40 40 40 12 20 9 53 19 20 29 39 28 39 13 17 19 13 16 18 27 28 27 32 13 14 15 41 18 42 43 17 23 19 21 22 24 20 44 45 46 47 48 49 50 25 51 26 52 26 54 55 29 30 31 56 32 33 34 35 57 36 37 58 59 61 62 60 63 64 38 65 38 66 67 40 68 69 70 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 12 1 13 14 15 1 1 13 8 9 12 41 1 1 18 10 20 14 44 2 1 29 5 31 27 56 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 4.2515 2.6682 3.753 3.9727 4.0766 7.5496 2.4117 4.5605 3.2574 6.1483 6.3294 5.0605 4.2515 5.8695 5.8695 2.9511 5.5605 5.5605 3.7548 4.5605 2.3633 2 6.8849 6.2455 7.5879 7.266 5.7416 7.1428 5.0468 7.7306 5.3225 7.3239 8.7647 6.2929 4.6278 7.9231 9.3835 8.9598 3.382 3.6575 3.9878 6.4359 6.1795 5.279 2.8649 1.9988 1.8617 1.8084 1.4103 2.1916 7.0697 6.0471 2.0518 8.1938 7.6791 4.876 5.4934 9.0103 6.1429 4.1819 6.8945 6.4429 4.1971 5.0738 7.6644 9.9998 9.3223 3.0615 3.8284 4.2535 0.6823 1.0525 4.3912 -1.0777 -2.4687 -0.0597 -2.9461 2.809 1.8605 -1.0777 -2.8003 1.2701 1.8579 0.6823 1.8579 2.8062 2.809 -0.2687 3.3912 -0.2687 3.6152 2.4972 1.6257 3.5937 2.3944 3.385 -1.9913 -0.9732 -2.7106 -1.7822 -3.6719 -2.6958 -1.6574 -3.9138 -4.3912 -3.5478 -2.4953 -3.4469 -3.188 -4.1492 1.0499 0.4302 1.2193 -0.8211 3.9796 4.1168 3.2508 3.0868 2.3056 1.9075 1.0338 4.1811 1.1184 2.2631 3.8474 -2.1146 -4.2678 -1.0881 -4.5154 -3.9605 -4.0638 -3.3122 -4.8372 -4.8219 -4.1112 -2.4281 -3.9499 -4.3201 -4.7452 -3.9784 8 8 8 8 6 5 8 8 8 5 8 8 8 8 6 8 8 8 8 8 8 10 10 11 11 12 13 15 15 17 18 23 24 25 28 29 30 30 32 33 36 37 27 28 27 32 1 41 17 23 24 10 25 26 26 30 5 32 33 36 37 38 38 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 1150 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07BB800000000000000000000000000000162C48000306080000000160058814000001E00040800000DFCE1980633C883100400A80227F27C04820001250200298801B86CC88A663AC0FDB99731886EC703D8E9E79AD9F28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 [(1S)-1-[3-[(3'R,3aS,4S)-3-hydroxy-2,2-dimethyl-1,2'-dioxo-spiro[3aH-imidazo[1,2-a]indole-4,5'-tetrahydrofuran]-3'-yl]-4-oxo-quinazolin-2-yl]-2-methyl-propyl] acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid [(1S)-1-[3-[(3'R,3aS,4S)-3-hydroxy-2,2-dimethyl-1,2'-dioxo-3'-spiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]yl]-4-oxo-2-quinazolinyl]-2-methylpropyl] ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 [(1S)-1-[3-[(3'R,3aS,4S)-3-hydroxy-2,2-dimethyl-1,2'-dioxospiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxoquinazolin-2-yl]-2-methylpropyl] acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 [(1S)-1-[3-[(3'R,3aS,4S)-2,2-dimethyl-3-oxidanyl-1,2'-bis(oxidanylidene)spiro[3aH-imidazo[1,2-a]indole-4,5'-oxolane]-3'-yl]-4-oxidanylidene-quinazolin-2-yl]-2-methyl-propyl] ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid [(1S)-1-[3-[(3'R,3aS,4S)-3-hydroxy-1,2'-diketo-2,2-dimethyl-spiro[3aH-imidaz[1,2-a]indole-4,5'-tetrahydrofuran]-3'-yl]-4-keto-quinazolin-2-yl]-2-methyl-propyl] ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C29H30N4O7/c1-15(2)22(39-16(3)34)23-30-19-12-8-6-10-17(19)24(35)31(23)21-14-29(40-25(21)36)18-11-7-9-13-20(18)32-26(29)33(38)28(4,5)27(32)37/h6-13,15,21-22,26,38H,14H2,1-5H3/t21-,22+,26+,29+/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 CYNVLFGDEQQUPE-LDWWEUSWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 546.211449 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C29H30N4O7 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 546.5711 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C(C1=NC2=CC=CC=C2C(=O)N1C3CC4(C5N(C6=CC=CC=C64)C(=O)C(N5O)(C)C)OC3=O)OC(=O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)[C@@H](C1=NC2=CC=CC=C2C(=O)N1[C@@H]3C[C@]4([C@H]5N(C6=CC=CC=C64)C(=O)C(N5O)(C)C)OC3=O)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 129 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 546.211449 40 4 4 0 0 0 0 0 1 10