5281033 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 73 16 8 8 8 8 8 8 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 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 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 29 30 31 31 32 32 33 34 35 35 35 38 38 39 39 40 41 41 42 42 43 40 43 17 65 18 66 36 69 37 70 36 37 19 30 35 25 30 11 12 44 45 13 17 14 18 15 26 16 27 23 28 24 29 21 22 20 46 47 25 48 49 23 36 24 37 50 51 52 53 31 54 32 55 33 56 34 57 38 33 58 34 59 60 61 62 63 64 39 67 40 68 41 42 71 43 72 73 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 2 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 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 38 30 67 39 68 40 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 73 5.0452 1.5947 1.1482 2.6207 1.1482 1.2939 0.2822 1.4766 2.3426 2.8802 3.2223 2.8802 4.2071 3.7463 4.5491 3.7463 2.5795 2.0142 0.6106 0.6106 2.9215 2.0142 3.9063 2.8802 1.4766 4.8642 4.6402 5.572 4.6402 2.3426 5.8914 5.5463 6.2477 5.5463 1.4766 2.2787 1.1482 3.2087 4.0747 4.9407 5.8543 6.5234 6.0234 2.311 3.4908 0 0.3985 0.3985 0 4.1184 2.8802 1.8751 1.0781 4.6455 4.633 5.7773 4.633 6.2881 6.082 6.8578 6.082 0.8566 1.4766 2.0966 1.1962 0.6113 3.2087 4.0747 2.2222 0.6113 5.9832 7.14 6.2756 0.7743 9.5554 12.0876 6.7364 15.0876 7.8498 13.5876 1.7688 3.2688 11.0876 10.1479 12.0876 9.9743 12.5876 9.0346 13.5876 9.3819 12.5876 2.2688 3.2688 8.4422 13.5876 8.2685 14.0876 3.7688 10.7824 12.0529 8.8379 14.1223 2.2688 10.6095 12.5668 9.6306 13.6084 0.7688 7.6761 14.0876 1.7688 2.2688 1.7688 2.1756 1.4324 0.5664 11.3332 11.1953 2.3765 1.6862 3.8514 3.1612 7.6859 14.7076 4.2438 4.2438 11.3625 11.433 8.2529 14.7422 11.0859 12.2547 9.5206 13.9205 0.7688 0.1488 0.7688 9.0805 12.3976 1.1488 2.8888 6.2615 15.3976 2.782 1.4972 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 12 12 13 13 14 14 15 15 16 16 17 18 21 22 26 27 28 29 31 32 40 41 42 40 43 13 17 14 18 15 26 16 27 23 28 24 29 21 22 23 24 31 32 33 34 33 34 41 42 43 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 816 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07F38004000000000000000000000000001200000003060C1820000000000C1D400001E04000800000C04C5D804B30FC3000208AC0222F22C008300812428104988191C08D8082736A25D1284714025E011A8998788E8F48EE000030000180000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid;1-methyl-2-[(E)-2-(2-thienyl)vinyl]-5,6-dihydro-4H-pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid;1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-methyl-2-[(<I>E</I>)-2-thiophen-2-ylethenyl]-5,6-dihydro-4<I>H</I>-pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid;1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-naphthoic acid;1-methyl-2-[(E)-2-(2-thienyl)vinyl]-5,6-dihydro-4H-pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/b;6-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AQXXZDYPVDOQEE-MXDQRGINSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 594.18245785 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H30N2O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 594.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCCN=C1C=CC2=CC=CS2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCCN=C1/C=C/C2=CC=CS2.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 159 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 594.18245785 43 0 0 0 1 1 0 0 2 -1