70626021 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 17 16 8 8 8 8 8 8 8 8 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 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 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 32 32 33 33 34 34 35 35 36 37 37 37 38 38 39 39 39 40 40 31 21 22 41 74 42 75 43 76 44 77 41 42 43 44 15 16 19 17 18 20 22 24 23 26 17 45 46 18 47 48 49 50 51 52 21 53 54 55 56 57 58 59 23 60 61 25 28 26 29 27 32 33 30 62 31 63 31 64 34 65 35 66 36 67 36 68 69 38 41 70 42 71 40 43 72 44 73 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 2 1 1 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 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 37 41 70 38 71 42 2 1 39 43 72 40 73 44 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 74 75 76 77 11.2251 6.1807 3.4475 7.7776 3.4475 7.7776 4.3135 6.9116 4.3135 6.9116 3.5796 1.6019 7.7791 6.8042 3.2142 2.9561 2.2254 1.9672 4.5684 0.6131 5.1919 6.8042 6.3703 8.561 8.561 7.7791 8.0017 9.4549 9.4549 10.361 10.361 8.9572 7.2686 9.1798 7.4911 8.4467 5.1795 6.0456 5.1795 6.0456 4.3135 6.9116 4.3135 6.9116 3.8219 3.1988 2.7586 3.5006 2.4229 1.6809 1.3595 1.9827 4.3709 5.1129 0.7055 0 0.5207 5.3894 4.6474 5.8856 5.8856 9.4477 9.4477 10.8967 9.4117 6.6762 9.7722 7.0366 8.5847 5.1795 6.0456 5.1795 6.0456 2.9105 8.3145 2.9105 8.3145 4.5602 1.8533 11.6981 11.1981 16.2073 15.7073 10.1981 12.6981 14.7073 17.2073 1.3696 1.6676 2.4126 4.4371 2.3004 0.5877 2.4495 0.7368 1.2205 1.8167 2.0023 2.6351 3.5361 3.0361 4.0361 4.6596 5.6345 2.5014 4.5708 3.0153 4.0569 5.9293 6.3147 6.9042 7.2896 7.5844 11.6981 11.1981 16.2073 15.7073 11.1981 11.6981 15.7073 16.2073 2.4233 2.9202 0 0.2912 3.0372 2.746 0.6139 0.117 0.6328 0.924 2.4298 1.9091 1.2036 2.5901 2.2988 3.9227 3.1495 1.8815 5.1907 2.7032 5.5076 6.1319 7.0869 7.7113 8.1888 12.3181 10.5781 16.8273 15.0873 11.3881 11.5081 15.8973 16.0173 8 8 8 8 8 8 8 8 8 8 8 8 24 24 25 27 27 28 29 30 32 33 34 35 25 28 29 32 33 30 31 31 34 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 686 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BBC004400000000000000000000000000000000003C6080000400000000014000001E06000800000C0AC5D824B2C883000208A80324F24C008210002007100888003866D80864A2819391903000608000A8D9871080C00E00004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-5-phenyl-3H-1,4-benzodiazepine;fumaric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-butenedioic acid;7-chloro-2-[2-(4-methyl-1-piperazinyl)ethylthio]-5-phenyl-3H-1,4-benzodiazepine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-but-2-enedioic acid;7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-5-phenyl-3<I>H</I>-1,4-benzodiazepine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioic acid;7-chloro-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-5-phenyl-3H-1,4-benzodiazepine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioic acid;7-chloranyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-5-phenyl-3H-1,4-benzodiazepine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-2-[2-(4-methylpiperazino)ethylthio]-5-phenyl-3H-1,4-benzodiazepine;fumaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25ClN4S.2C4H4O4/c1-26-9-11-27(12-10-26)13-14-28-21-16-24-22(17-5-3-2-4-6-17)19-15-18(23)7-8-20(19)25-21;2*5-3(6)1-2-4(7)8/h2-8,15H,9-14,16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LBCATECHASTYBT-LVEZLNDCSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 644.1707629 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H33ClN4O8S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 645.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CCSC2=NC3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CCSC2=NC3=C(C(=NC2)C4=CC=CC=C4)C=C(C=C3)Cl.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 206 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 644.1707629 44 0 0 0 2 2 0 0 3 -1