69037600 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 17 16 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 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 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 22 22 23 23 25 26 26 27 27 27 29 30 31 31 32 33 33 33 34 35 35 36 37 38 38 39 39 40 37 40 24 28 24 25 12 36 16 17 18 13 24 51 22 23 25 11 29 33 28 34 14 15 41 16 42 43 17 44 45 46 47 48 49 19 20 50 52 53 54 55 56 57 22 23 58 59 60 61 62 63 26 30 31 28 29 30 32 64 32 65 66 34 67 68 35 36 69 37 38 39 70 40 71 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 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 13.3785 11.9916 7.9457 9.5921 4.0908 10.5331 12.1704 9.2349 3.2247 7.6351 8.2187 9.6662 10.2134 10.5241 10.8812 11.5026 11.8598 13.1489 13.4596 13.8168 2 2.2588 2.9659 8.9242 4.0908 4.9568 6.6888 7.6351 6.6888 5.8228 4.9568 5.8228 7.9457 8.9242 9.3326 10.3269 10.9973 10.7911 11.658 12.4 10.0208 10.5035 9.9102 10.3549 11.1125 12.0289 11.2713 11.8803 12.4736 12.7349 8.8208 14.0489 13.6522 12.8703 13.3553 14.2308 14.2782 1.4011 1.8395 2.4193 1.66 2.8055 3.5648 5.8228 4.4199 5.8228 7.3319 7.9252 9.0235 10.2251 11.7239 -4.373 -3.254 1.9051 1.367 2.1498 -1.6397 3.6805 3.0618 0.6498 -0.6549 0.1498 -1.1412 3.268 4.2186 2.5237 4.4248 2.73 3.8867 4.8372 3.1424 -0.0573 0.9087 -0.3161 2.1113 1.1498 0.6498 0.6498 0.9546 -0.3502 1.1498 -0.3502 -0.8502 -1.6054 -1.8116 -2.7245 -2.6182 -3.3602 -4.3387 -4.8372 -4.1668 2.6787 4.8382 4.3059 2.1961 1.9485 4.7524 5 2.1103 2.6426 4.3482 3.5233 4.6446 5.4265 5.0298 2.7283 2.6809 3.5565 0.1032 -0.6561 1.5075 1.0691 -0.915 -0.4766 1.7698 -0.6602 -1.4702 -1.6928 -2.2251 -3.262 -4.5919 -5.4537 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 10 10 11 12 26 26 27 27 27 29 31 34 35 37 38 39 37 40 12 36 11 29 28 34 30 31 28 29 30 32 32 35 36 38 39 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 906 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07BB800440000000000000000000000580162C480003C400000000000005801FE00001E061C0000000C2EC1DE2432CDF3D80408AF03A5725E00930C8025AF1078D8B93E6EDB0C66BAE5F7DB9CB7A866DE19E8E9C7BCDDE29E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(azetidine-1-carbonyl)-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indazol-3-yl] N-(1-isopropyl-4-piperidyl)carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-propan-2-yl-4-piperidinyl)carbamic acid [5-[1-azetidinyl(oxo)methyl]-1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-3-indazolyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(azetidine-1-carbonyl)-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indazol-3-yl] <I>N</I>-(1-propan-2-ylpiperidin-4-yl)carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(azetidine-1-carbonyl)-1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]indazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(azetidin-1-ylcarbonyl)-1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]indazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1-isopropyl-4-piperidyl)carbamic acid [5-(azetidine-1-carbonyl)-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indazol-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H31ClN6O4S/c1-17(2)33-12-8-19(9-13-33)30-28(37)38-26-21-14-18(27(36)34-10-3-11-34)4-5-22(21)35(31-26)16-20-15-23(39-32-20)24-6-7-25(29)40-24/h4-7,14-15,17,19H,3,8-13,16H2,1-2H3,(H,30,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HRTSGIPQTFEHSM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.1816024 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H31ClN6O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(CC1)NC(=O)OC2=NN(C3=C2C=C(C=C3)C(=O)N4CCC4)CC5=NOC(=C5)C6=CC=C(S6)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1CCC(CC1)NC(=O)OC2=NN(C3=C2C=C(C=C3)C(=O)N4CCC4)CC5=NOC(=C5)C6=CC=C(S6)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.1816024 40 0 0 0 0 0 0 0 1 -1