54649442 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 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 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 1 1 1 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 24 24 25 25 26 26 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 34 35 35 36 36 37 2 5 13 16 57 23 8 10 14 20 23 28 59 9 12 38 11 14 11 39 40 15 16 41 42 17 18 19 21 20 43 44 45 46 47 48 49 50 51 52 53 54 23 22 24 25 55 26 56 27 29 27 58 60 30 61 62 31 63 32 33 34 64 35 65 36 66 67 68 69 37 70 37 71 72 2 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 13 5 -1 2 1 8 5 12 9 38 2 1 29 25 63 31 64 34 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 8.86 9.36 8.8762 2.866 7.86 4.5981 3.732 7.2764 6.3301 7.2764 6.3301 7.587 9.36 5.4641 5.4641 8.5655 9.86 10.226 8.4939 4.5981 5.4641 4.5981 3.732 6.3301 4.5981 6.3301 5.4641 2.866 3.732 2.866 3.732 2 3.732 2.866 2 3.732 2.866 7.8888 7.8137 7.0253 6.9732 7.5664 5.4641 9.1793 8.5861 10.3969 10.17 9.323 9.916 10.7629 10.536 8.8039 7.957 8.1839 4.0611 6.8671 9.4828 6.8671 4.269 5.4641 2.2554 2.654 3.1951 4.269 1.4631 4.269 2.556 2.3291 3.176 1.4631 4.269 2.866 -0 -0.866 -2.912 0.5 -0 -0.5 2 -0.8047 -0.5 0.8047 0.5 -1.7552 0.866 -1 1 -1.9615 1.732 0.366 1.366 0.5 -2 -2.5 1 -2.5 -3.5 -3.5 -4 2.5 -4 3.5 -5 4 4 -5.5 5 5 5.5 -0.9009 1.114 1.3716 -1.8426 -2.3749 1.62 -1.8741 -1.3418 1.422 2.269 2.042 -0.1709 0.056 0.903 1.903 1.676 0.8291 -2.19 -2.19 -3.0398 -3.81 2.31 -4.62 2.6077 1.9174 -3.69 -5.31 3.69 3.69 -4.9631 -5.81 -6.0369 5.31 5.31 6.12 6 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 6 6 8 9 9 11 15 21 21 22 24 25 26 30 30 32 33 35 36 5 14 20 12 11 14 15 20 22 24 25 26 27 27 32 33 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 806 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30004000000000000000000000000001600000003C608000000000005801D000001E04104800000C28E1DE06328092C81202A80325725440C280202702200898A1B864D80870F2C0D5B1946108668600C8C98798D9F38E80000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-N-benzyl-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(phenylmethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-<I>N</I>-benzyl-2-[(<I>S</I>)-<I>tert</I>-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(<I>E</I>)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-N-benzyl-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(phenylmethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-N-benzyl-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H35N3O3S/c1-5-10-21-13-9-14-23(17-21)28-27-24(20-33(26(27)15-16-34)37(36)30(2,3)4)18-25(32-28)29(35)31-19-22-11-7-6-8-12-22/h5-14,17-18,26,34H,15-16,19-20H2,1-4H3,(H,31,35)/b10-5+/t26-,37-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RNIGAGNWOYTJAX-SDNWWYRDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.23991316 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H35N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC1=CC(=CC=C1)C2=C3C(N(CC3=CC(=N2)C(=O)NCC4=CC=CC=C4)S(=O)C(C)(C)C)CCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C/C1=CC(=CC=C1)C2=C3[C@@H](N(CC3=CC(=N2)C(=O)NCC4=CC=CC=C4)[S@@](=O)C(C)(C)C)CCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.23991316 37 2 2 0 1 1 0 0 1 -1