76827551 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 20 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 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 -1 3 -1 6 1 7 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 11 12 12 12 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 29 29 30 30 31 31 32 32 33 34 11 14 5 14 17 13 23 31 55 24 32 56 10 12 15 16 11 13 14 35 11 36 37 38 13 39 40 41 42 43 44 45 46 47 18 19 20 48 21 49 22 50 22 51 52 24 25 26 27 29 28 30 28 53 54 33 57 34 58 33 59 34 60 61 62 1 1 1 1 1 2 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 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 9 11 13 14 35 3 1 11 2 9 10 38 3 1 14 3 4 9 41 3 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 3.9411 2.486 4.6089 4.8819 4.2983 4.6747 2.9308 1.62 3.352 1.62 2.486 2.486 3.352 4.2983 0.62 1.12 5.8819 6.3819 6.3819 7.3819 7.3819 7.8819 4.6907 3.8247 5.5568 3.8247 5.5568 4.6907 6.4668 2.9308 5.5727 2.0247 6.4748 2.0247 3.4177 1.408 1.0094 3.023 2.0875 2.8846 3.8608 0.62 0 0.62 0.5831 0.81 1.6569 6.0719 6.0719 7.6919 7.6919 8.5019 6.0937 4.6907 4.1342 2.9379 7.0001 2.9379 5.5703 1.489 7.0129 1.489 4.4025 3.903 3.6582 1.903 1.0982 10.1199 9.113 1.403 2.403 2.403 2.903 0.903 1.403 2.7077 1.403 0.5369 1.903 1.0369 2.769 1.0369 2.769 1.903 9.0784 8.5784 8.5784 7.5784 7.5784 7.0784 9.0852 7.0437 10.6476 8.5992 10.1268 7.5575 3.0195 2.9856 2.2953 3.213 0.428 0.428 3.147 2.023 1.403 0.783 0.8469 0 0.2269 0.5 3.3059 0.5 3.3059 1.903 7.2684 6.4584 10.4236 9.733 8.769 6.4237 11.2676 8.9112 10.4347 7.2455 8 8 8 8 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 9 11 14 17 17 18 19 20 21 23 23 24 25 25 26 26 27 29 30 31 32 23 31 24 32 13 2 3 18 19 20 21 22 22 24 25 26 27 29 28 30 28 33 34 33 34 2 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 557 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000080000000000000000000001000000003C78C1020000000040B1FE00001E00180000000F1CE19E063EC0F2C99000A0033467440092842431122018D9A03874980860E2C09191942008679800C8C80790C0F00F40000040000200208000028000140040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;6,6-dimethyl-2-phenyl-3a,4,5,7-tetrahydro-3H-indazole-3,4-diolate;1,10-phenanthroline-1,10-diium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;6,6-dimethyl-2-phenyl-3a,4,5,7-tetrahydro-3H-indazole-3,4-diolate;1,10-phenanthroline-1,10-diium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;6,6-dimethyl-2-phenyl-3<I>a</I>,4,5,7-tetrahydro-3<I>H</I>-indazole-3,4-diolate;1,10-phenanthroline-1,10-diium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;6,6-dimethyl-2-phenyl-3a,4,5,7-tetrahydro-3H-indazole-3,4-diolate;1,10-phenanthroline-1,10-diium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;6,6-dimethyl-2-phenyl-3a,4,5,7-tetrahydro-3H-indazole-3,4-diolate;1,10-phenanthroline-1,10-diium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;6,6-dimethyl-2-phenyl-3a,4,5,7-tetrahydro-3H-indazole-3,4-diolate;1,10-phenanthroline-1,10-diium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18N2O2.C12H8N2.Ca/c1-15(2)8-11-13(12(18)9-15)14(19)17(16-11)10-6-4-3-5-7-10;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h3-7,12-14H,8-9H2,1-2H3;1-8H;/q-2;;+2/p+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YNZSYUDOHRTXRS-UHFFFAOYSA-P Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.1838170 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H28CaN4O2+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC(C2C(N(N=C2C1)C3=CC=CC=C3)[O-])[O-])C.C1=CC2=C(C3=C(C=CC=[NH+]3)C=C2)[NH+]=C1.[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC(C2C(N(N=C2C1)C3=CC=CC=C3)[O-])[O-])C.C1=CC2=C(C3=C(C=CC=[NH+]3)C=C2)[NH+]=C1.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.1838170 34 3 0 3 0 0 0 0 3 -1