24867538 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 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 25 25 25 26 27 28 28 28 29 29 30 30 31 31 32 32 34 34 34 35 35 35 36 36 37 37 38 39 39 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 48 48 48 49 49 50 50 50 51 51 26 33 52 106 53 107 52 53 30 34 35 36 37 38 38 41 40 42 43 41 44 45 40 41 14 16 19 22 15 17 54 20 21 55 18 26 56 18 57 58 59 60 24 61 62 23 24 25 63 64 65 66 67 27 28 29 68 27 69 70 30 31 71 72 73 32 74 75 76 33 77 33 78 36 79 80 37 81 82 83 84 85 86 39 40 87 46 88 89 47 90 91 48 92 93 49 94 95 47 96 97 98 99 49 100 101 102 103 51 52 104 53 105 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 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 1 2 1 1 1 1 1 1 1 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 2 1 1 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 13 14 16 19 22 1 1 14 13 17 15 54 2 1 15 14 20 21 55 3 1 16 13 26 18 56 2 1 23 20 27 28 29 1 1 50 52 104 51 53 105 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 5.9821 0 8.6694 5.2053 6.9373 6.0713 7.9391 8.5605 9.8496 7.8461 11.1388 9.4924 5.3931 5.3931 4.5271 6.3393 6.3393 6.9229 4.5271 3.661 4.5431 5.3931 2.751 3.661 3.6451 6.65 2.743 2.7587 1.8242 7.6285 1.8076 0.8763 0.8679 8.9176 7.2713 9.2283 7.582 8.8711 8.2033 8.5139 10.1603 8.0557 6.8514 11.8808 11.5471 7.1905 6.4462 12.7477 12.5415 7.8033 6.9373 7.8033 6.0713 5.483 5.2664 6.9518 6.0883 6.8767 7.3838 7.3838 4.9256 4.1285 4.7612 5.1523 6.0131 5.3931 4.7731 3.1241 3.2478 4.046 3.3787 2.7635 2.1388 1.8361 7.649 8.2423 1.81 0.343 8.9382 9.5315 6.7244 6.8887 9.7752 9.6109 7.5614 6.9681 7.5966 8.645 8.3089 6.2614 6.9792 11.4193 12.2443 11.6771 10.9578 7.5558 6.7305 6.0827 5.9088 12.9989 13.3377 13.1582 12.5425 8.3403 6.9373 8.6694 4.6683 10.9784 5.9265 0.62 2.62 0.62 1.12 11.3908 13.2919 14.4486 16.6815 15.6053 16.1434 8.9788 7.9788 7.4788 9.2836 7.6741 8.4788 9.4788 7.9788 6.4373 9.9788 7.472 8.9788 5.9096 10.2341 6.4304 8.472 8.0361 10.4403 5.8806 7.5081 6.4232 11.597 12.1351 12.5476 13.0856 14.2424 14.9867 15.9372 15.3991 17.6593 16.5787 14.9349 16.5182 18.1608 17.4929 15.4334 16.4119 2.12 2.62 1.12 2.12 7.1336 7.0595 9.3798 7.1072 7.3649 8.0641 8.8936 9.9538 9.9538 5.8569 6.5528 9.9788 10.5988 9.9788 9.2888 5.4336 5.4367 8.4672 9.0919 8.4767 8.656 9.8206 10.3529 5.2607 7.8243 10.9774 11.5097 12.4271 11.6472 12.2555 13.0355 13.7053 13.173 14.8588 17.4667 18.2252 16.3881 15.972 14.5209 14.4327 17.1244 16.7108 18.6617 18.5764 17.9952 17.1839 14.8666 15.624 16.4757 17.0319 2.43 3.24 0 2.31 8 8 8 8 5 6 3 5 5 8 8 9 9 12 12 13 14 15 16 23 38 39 38 41 40 41 22 54 55 26 28 39 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1380 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000001E2C400003C5881020000000040818000001E00000800000F04C1920433B897081200A802A2F26C008080292102A0091821B86458804C1240C960141408088002C811A31888C08F80000000000000000000040000000001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;maleic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10S,13S,14S,17S)-17-[2-[4-[2,6-bis(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperazinyl]-1-oxoethyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;(Z)-2-butenedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-but-2-enedioic acid;(10<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-but-2-enedioic acid;(10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-but-2-enedioic acid;(10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanoyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (10S,13S,14S,17S)-17-[2-[4-(2,6-dipyrrolidinopyrimidin-4-yl)piperazino]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;maleic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H50N6O2.C4H4O4/c1-36-13-11-27(44)23-26(36)7-8-28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43;5-3(6)1-2-4(7)8/h11-13,23-24,28-29,31H,3-10,14-22,25H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t28?,29-,31+,36-,37-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ABCSSKWSUJMJCP-PUPWCZIMSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 726.41048346 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C41H54N6O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 726.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CC=C3C(C1CCC2C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=CC83C.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]12CC=C3C([C@@H]1CC[C@@H]2C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=C[C@@]83C.C(=C\C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 726.41048346 53 5 4 1 1 1 0 0 2 -1