46902357 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 17 17 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 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 16 16 16 17 17 18 18 19 19 20 20 21 22 22 22 23 23 23 25 25 26 26 27 27 28 29 29 30 30 31 31 32 33 34 32 33 15 19 53 24 10 15 16 11 23 24 14 21 45 24 29 57 12 14 35 12 13 36 37 38 15 19 39 17 18 40 41 18 20 42 43 22 44 21 25 26 46 47 48 49 50 51 27 52 28 54 28 55 56 30 31 33 58 32 59 34 34 60 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 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 10 6 12 14 35 1 1 11 7 12 13 36 1 1 13 11 15 19 39 1 1 19 4 22 13 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 4.26 6.8254 8.648 9.9622 6.276 6.9654 7.9253 4.5124 7.5587 6.2962 7.62 6.6028 8.317 5.3181 7.9875 6.6564 5.0091 5.6782 9.2959 4.015 3.7086 9.6086 8.9027 7.2533 3.3334 2.6994 2.3191 2 6.8867 7.192 5.9094 5.2374 6.52 5.5427 5.7226 8.2262 5.9878 6.5748 8.8821 7.2703 6.678 5.9105 5.1524 9.9029 4.5113 9.0197 9.8024 10.1975 8.7714 9.5086 9.0339 3.5313 10.5691 2.5152 1.9056 1.3942 8.1646 7.798 5.72 5.1261 -2.2654 -4.5932 3.9505 2.7531 -0.0437 3.4005 0.4852 2.283 -1.2076 2.6573 1.4374 1.6618 2.2115 2.8652 3.1996 4.3515 3.8163 4.5594 2.0074 3.8137 2.868 1.0575 0.2735 -0.2554 4.5932 2.6363 4.3849 3.3998 -1.9482 -2.9004 -1.7365 -2.4771 -3.641 -3.4293 2.0301 1.3074 1.5834 1.0425 2.8465 4.4378 4.9712 5.1343 4.888 1.8808 1.663 0.8636 0.4686 1.2514 -0.3324 0.1423 0.8795 5.1808 2.6265 2.0443 4.8469 3.268 -1.3389 -3.0317 -1.1461 -3.8884 8 8 6 5 6 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 13 14 17 19 20 20 21 25 26 27 29 29 30 31 32 33 14 21 35 7 39 17 20 4 21 25 26 27 28 28 30 31 33 32 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 777 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000600000000000000000000000001600000003C7881000000000058B1F400001E02100800000D3EE19E2633C0F3C99200A803257254008280202107200899213866988870FEC1D3919460086EB602C8C82798D9E39E80000000028200000000000005040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-(3,5-dichlorophenyl)-1-methyl-urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-(3,5-dichlorophenyl)-1-methylurea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>S</I>,3<I>R</I>,12<I>b</I><I>S</I>)-3-[(1<I>S</I>)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12<I>b</I>-hexahydro-1<I>H</I>-indolo[2,3-a]quinolizin-2-yl]-3-(3,5-dichlorophenyl)-1-methylurea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-(3,5-dichlorophenyl)-1-methylurea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3,5-bis(chloranyl)phenyl]-1-[(2S,3R,12bS)-3-[(1S)-1-oxidanylethyl]-4-oxidanylidene-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-keto-2,3,6,7,12,12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-2-yl]-3-(3,5-dichlorophenyl)-1-methyl-urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H26Cl2N4O3/c1-13(32)22-20(30(2)25(34)28-16-10-14(26)9-15(27)11-16)12-21-23-18(7-8-31(21)24(22)33)17-5-3-4-6-19(17)29-23/h3-6,9-11,13,20-22,29,32H,7-8,12H2,1-2H3,(H,28,34)/t13-,20-,21-,22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IWVOPHFBMAXHKM-PXAUIPFGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.1381961 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H26Cl2N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1C(CC2C3=C(CCN2C1=O)C4=CC=CC=C4N3)N(C)C(=O)NC5=CC(=CC(=C5)Cl)Cl)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]([C@H]1[C@H](C[C@H]2C3=C(CCN2C1=O)C4=CC=CC=C4N3)N(C)C(=O)NC5=CC(=CC(=C5)Cl)Cl)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.1381961 34 4 4 0 0 0 0 0 1 -1