60191437 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 8 8 8 8 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 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 29 29 31 31 32 32 33 34 34 35 36 36 36 13 48 14 18 33 36 8 10 14 11 15 18 18 29 60 9 11 37 10 12 38 13 39 40 41 16 17 42 43 15 44 45 19 46 20 47 22 49 22 50 23 24 27 51 28 25 52 53 26 54 55 26 56 57 58 59 30 61 62 30 31 32 33 63 34 64 35 35 65 66 67 68 69 1 1 2 2 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 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 2 1 2 1 1 1 1 1 1 8 5 9 11 37 1 1 9 8 10 12 38 1 1 10 5 13 9 39 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 11.2474 8.9282 7.1962 2.866 9.7942 8.0622 6.3301 9.7942 10.8025 10.8025 8.9282 11.5082 11.5082 8.9282 8.0622 11.2474 12.4746 7.1962 11.953 13.1803 16.0029 12.9195 16.7787 16.3632 17.6185 17.3617 15.0364 13.6251 5.4641 14.3308 4.5981 5.4641 3.732 4.5981 3.732 2 10.0125 11.3756 10.5635 8.5297 9.3267 11.8648 12.0695 7.8501 7.4516 10.6482 12.6363 11.6849 11.7913 13.7795 15.589 16.3394 17.1679 16.4614 15.7646 17.8989 18.1978 17.9742 17.3305 6.3301 14.5278 15.2973 4.5981 6.001 4.5981 3.1951 1.69 1.4631 2.31 3.4342 3.2561 -0.7439 0.7561 1.7561 0.7561 0.7561 0.7561 0.7519 1.7602 0.2561 0.0434 2.4688 2.2561 1.7561 -0.922 0.3002 0.2561 -1.6306 -0.4083 -3.2426 -1.3737 -3.8735 -2.3097 -3.3306 -2.3641 -3.4994 -2.0823 0.2561 -2.7908 0.7561 -0.7439 0.2561 -1.2439 -0.7439 0.2561 -0.0654 0.9886 2.3323 -0.2189 -0.2189 1.9616 2.732 2.3387 1.6484 -1.0812 0.8988 3.8735 -2.2291 -0.2491 -2.781 -4.311 -4.3561 -1.6976 -2.148 -3.8836 -3.1096 -2.2684 -1.7449 1.3761 -3.854 -4.0618 1.3761 -1.0539 -1.8639 -1.0539 0.793 -0.0539 -0.2808 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 12 12 16 17 19 20 29 29 31 32 33 34 37 12 13 16 17 19 20 22 22 31 32 33 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 851 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000005801800000003C6080000000160000014000001E00100800000D2CE1980633C683C00600C812255250088208002122000888008E6C888E7622C4B1BB9470286ED61BD8E827B0D0E30EC0000002000000008000000400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>S</I>,7<I>S</I>,8<I>R</I>)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-<I>N</I>-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxidanylidene-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-2-keto-N-(3-methoxyphenyl)-8-methylol-1,4-diazabicyclo[4.2.0]octane-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H33N3O4/c1-36-24-11-5-10-23(16-24)30-29(35)31-17-25-28(26(19-33)32(25)27(34)18-31)22-14-12-21(13-15-22)9-4-8-20-6-2-3-7-20/h5,10-16,20,25-26,28,33H,2-3,6-8,17-19H2,1H3,(H,30,35)/t25-,26+,28+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GTCWMVFGOIOCEG-PBWSGDRGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.24710654 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H33N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)NC(=O)N2CC3C(C(N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.24710654 36 3 3 0 0 0 0 0 1 -1