11954293 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 17 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 24 25 25 25 26 26 21 15 16 27 47 28 48 27 28 10 11 14 9 10 12 29 11 13 30 31 32 33 34 15 17 16 18 35 36 37 19 20 21 38 22 39 23 40 24 41 23 24 42 43 44 26 27 45 28 46 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 8 9 10 12 29 3 1 9 8 11 13 30 3 1 25 27 45 26 28 46 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 6.5388 3.6572 5.3165 1.8524 3.5844 2.7184 2.043 3.1572 2.2562 3.0212 1.5711 4.0582 2.0337 1.6091 4.2807 2.6572 4.8107 1.0014 5.2712 2.2916 5.8084 0.6134 6.0402 1.2629 4.4505 3.5844 4.4505 2.7184 3.6583 1.6584 3.0666 3.6409 1.1693 1.0594 1.0505 1.34 2.1677 4.6658 0.6205 5.4022 2.6838 0 6.632 1.0386 4.9874 3.5844 5.3165 1.3154 1.951 4.8116 9.1744 11.1743 9.1744 9.6744 1.4596 2.621 3.0548 1.6362 2.3345 3.0548 4.0298 0.5586 4.0298 4.8116 2.3347 4.1691 4.3521 5.787 2.634 5.1358 3.6495 5.9502 10.6743 11.1743 9.6744 10.6743 2.2559 3.219 1.0179 1.6164 2.8067 1.9846 0.8276 0 0.2896 1.7318 3.6799 4.9581 6.2672 5.2258 3.8346 6.5282 10.9843 11.7943 8.5544 10.8643 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 9 12 12 13 13 15 16 17 18 19 20 21 22 10 11 15 17 16 18 19 20 21 22 23 24 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 482 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3800040000000000000000000000000160000000306000000480000000B14000001E02000800000D06C19824320E83000600880220D208000208002025000888000E0AC80C262285B31B863820A4C01188B987B0D0F20E80200020000800000040004000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;maleic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-2-butenedioic acid;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-but-2-enedioic acid;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0<SUP>2,6</SUP>.0<SUP>7,12</SUP>]octadeca-1(18),7(12),8,10,14,16-hexaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-but-2-enedioic acid;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-but-2-enedioic acid;9-chloranyl-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene;maleic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GMDCDXMAFMEDAG-BTJKTKAUSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.1030004 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20ClNO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24.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 87.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.1030004 28 2 0 2 1 1 0 0 2 -1