54586800 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 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 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 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 14 14 15 16 17 18 18 18 19 19 20 20 21 21 22 22 23 24 26 26 27 27 28 28 29 29 30 30 31 31 32 33 34 34 35 35 36 16 32 17 33 25 8 10 9 11 12 25 40 19 25 47 9 13 14 11 16 17 13 15 37 15 38 39 26 27 20 21 22 23 24 28 29 23 41 24 42 43 44 30 45 31 46 34 48 35 49 32 50 33 51 52 53 36 54 36 55 56 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 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 49 50 51 52 53 54 55 56 15.1154 14.3064 8.0679 12.4698 12.4698 8.9397 7.2077 11.6038 11.6038 13.3359 13.3359 9.8038 10.7099 10.7099 9.8038 14.2019 14.2019 4.6038 6.3397 3.7359 4.6077 5.4679 5.4756 6.3359 8.0718 14.3064 15.1154 3.732 2.8718 15.2846 15.7846 15.7846 15.2846 2.8641 2.0038 2 10.717 10.717 9.2681 8.9421 4.072 5.4655 5.478 6.8716 13.8457 15.2443 7.2101 4.2678 2.8742 15.5367 16.4012 16.4012 15.5367 2.8617 1.4681 1.4619 -0.7183 1.8695 0.3475 -1.125 0.875 -1.1492 -1.1558 -0.625 0.375 -0.625 0.375 -0.6458 -1.1597 0.9096 0.3958 -1.125 0.875 0.3341 -0.6592 0.8308 -0.6659 0.8375 -1.1625 0.3408 -0.6525 -2.1195 0.4683 1.8308 0.3275 -2.3274 1.2114 -1.4614 2.0774 2.3274 0.8241 1.8241 -1.7796 1.5296 0.7079 -1.7692 -0.9779 1.4575 -1.7825 0.6529 -2.5344 -0.1382 -1.7758 2.1428 -0.2925 -2.8938 1.1466 -1.3966 2.6438 2.9474 0.5121 2.132 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 5 5 8 8 9 10 12 12 14 16 17 18 18 19 19 20 20 21 22 26 27 28 29 30 31 34 35 16 32 17 33 8 10 9 11 9 13 14 11 13 15 15 26 27 21 22 23 24 28 29 23 24 30 31 34 35 32 33 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 723 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001224000003C60C1000000000000B1FE00001E00100000000C0CA19E0231C4B2C81440A803AC72D404828824273220089821B67CD88E66FAC4F5FB973DA8EED413D8E9E7DBD9E39E88008000040000201001000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,3-bis(2-furyl)quinoxalin-6-yl]-3-(4-phenylphenyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,3-bis(2-furanyl)-6-quinoxalinyl]-3-(4-phenylphenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-phenylphenyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-phenylphenyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-(4-phenylphenyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2,3-bis(2-furyl)quinoxalin-6-yl]-3-(4-phenylphenyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H20N4O3/c34-29(30-21-12-10-20(11-13-21)19-6-2-1-3-7-19)31-22-14-15-23-24(18-22)33-28(26-9-5-17-36-26)27(32-23)25-8-4-16-35-25/h1-18H,(H2,30,31,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YPMUHWQYTBJRQK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.15354051 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H20N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)NC3=CC4=C(C=C3)N=C(C(=N4)C5=CC=CO5)C6=CC=CO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)NC3=CC4=C(C=C3)N=C(C(=N4)C5=CC=CO5)C6=CC=CO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.15354051 36 0 0 0 0 0 0 0 1 -1