46907787 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 17 16 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 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 5 5 6 6 7 7 8 9 9 9 11 11 11 13 13 13 14 15 15 16 17 18 18 18 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 12 17 18 20 20 10 12 16 9 14 8 10 16 10 13 32 12 14 15 20 33 34 19 17 21 22 23 24 25 26 27 28 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 29 53 30 54 31 55 31 56 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 9 6 13 10 32 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 3.2431 3.723 8.8467 7.1916 5.4786 5.9786 7.0647 6.5929 6.6021 6.3796 4.3551 4.5777 7.577 4.9786 3.3648 5.6146 2.9749 9.1415 4.5447 7.8718 2.8504 4.893 2 9.4362 10.0971 8.1859 5.1081 3.5475 4.6742 3.1137 3.677 6.8069 7.608 8.1922 3.3821 2.5315 2.3188 4.4638 4.4456 5.3223 1.862 1.3955 2.138 10.0287 9.619 8.8438 9.9143 10.6895 10.2798 8.3687 7.5935 8.0032 5.7263 3.1983 5.0234 2.4954 3.7358 -2.1325 0.7507 1.2612 -2.0587 0.1319 -2.3452 -3.2201 -0.6499 -1.6248 -0.6499 -1.6248 -0.4274 0.1319 -0.5634 -3.0435 -1.4778 1.7063 1.0329 0.5282 0.2942 -3.7358 -1.7003 2.6618 1.4115 2.001 1.8591 1.1076 2.7601 2.0086 2.8348 -0.0647 -1.0466 -0.5045 0.6131 0.8259 -0.0247 -3.2884 -4.165 -4.1832 -1.0959 -1.8383 -2.3048 2.4791 3.2543 2.8446 0.8191 1.2288 2.004 2.5935 2.1838 1.4086 1.8128 0.5953 3.2724 2.0549 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 2 2 5 5 7 7 8 9 11 11 15 19 19 27 28 29 30 12 17 10 16 8 10 16 13 12 15 17 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 706 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00044000000000000000000000000016240000030000000040000000081F000001E06080000000C6EC1DB243399870C1408AE0322F26C009380AB610DB81D88113046988868BAE19B91962008668802E8C8273480C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>tert</I>-butyl 2-[(9<I>S</I>)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0<SUP>2,6</SUP>]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DNVXATUJJDPFDM-KRWDZBQOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.1386749 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H25ClN4O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 457.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.1386749 31 1 1 0 0 0 0 0 1 -1