69116375 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 9 8 8 8 8 8 8 7 7 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 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 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 18 18 18 19 19 22 22 23 24 24 24 25 25 25 26 27 28 28 29 29 30 30 31 32 32 32 33 33 33 34 34 35 35 36 36 36 37 38 39 20 21 26 60 27 61 34 66 35 67 16 24 42 17 25 43 28 32 54 29 33 55 37 39 38 39 15 16 20 17 21 22 23 19 20 26 21 27 23 40 41 28 44 45 29 46 47 30 31 48 49 50 51 31 52 53 34 56 57 35 58 59 62 63 64 65 37 38 68 69 70 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 13.2722 3.2018 3.2018 1.4534 1.4534 7.496 7.496 4.9502 4.9502 6.659 6.659 11.5402 12.4062 4.0678 4.0678 4.9617 4.9617 2.3358 2.3358 3.2018 3.2018 5.8678 5.8678 5.8104 5.8104 1.4418 1.4418 5.7988 5.7988 0.5357 0.5357 6.6474 6.6474 7.5076 7.5076 10.6741 10.6741 11.5402 12.4062 6.4035 6.4035 4.4097 4.4097 6.4197 6.0291 6.0291 6.4197 5.1895 5.58 5.58 5.1895 0 0 7.1995 7.1995 6.0381 6.4286 6.4286 6.0381 0.9201 0.9201 8.1169 7.7264 7.7264 8.1169 8.0294 8.0294 10.1372 10.1372 11.5402 5.5705 4.8805 8.8805 4.8459 8.9151 0.3162 13.4449 4.8459 8.9151 2.826 10.935 5.5705 7.0705 6.3805 7.3805 5.8459 7.9152 6.3805 7.3805 5.8805 7.8805 6.3597 7.4013 4.336 9.4251 5.8459 7.9152 3.336 10.425 6.3597 7.4013 1.8261 11.9349 1.3161 12.4449 7.0705 6.0705 7.5705 6.0705 6.0476 7.7134 4.5422 9.2189 4.2212 4.9161 8.845 9.5398 3.4507 2.7559 11.0051 10.3103 6.0476 7.7134 3.1298 10.6312 1.9408 1.246 12.5151 11.8202 4.5297 9.2313 1.2014 1.8962 11.8648 12.5596 0 13.761 7.3805 5.7605 8.1905 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 14 14 15 16 17 18 18 19 22 26 27 30 36 36 37 39 38 39 15 16 17 22 23 19 26 27 23 30 31 31 37 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 623 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9000000000000000000000000000000000000003C60C1000000000000C1D000001F00100800000C0CE19A063DD696C81200A802B47764008280293522A009D8A13E6CD88A7EBEC2DDD39475C86CF013D8D967DFD8F38E81008140001A00008201068000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;2-fluoropyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;2-fluoropyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;2-fluoropyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;2-fluoropyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione;2-fluoranylpyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9,10-anthraquinone;2-fluoropyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28N4O6.C4H3FN2/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;5-4-6-2-1-3-7-4/h1-4,23-30H,5-12H2;1-3H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UUPCOJRTNIFASS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.22891089 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H31FN6O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN=C(N=C1)F.C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN=C(N=C1)F.C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 189 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.22891089 39 0 0 0 0 0 0 0 2 -1