69312802 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 17 8 7 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 16 16 17 17 18 19 18 20 12 14 30 9 31 32 12 15 13 20 34 20 37 38 9 10 21 22 12 23 11 24 25 13 26 27 28 29 15 16 17 18 33 19 35 19 36 1 2 1 1 1 1 1 1 2 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 2 1 1 1 9 4 8 12 23 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 2 12.1279 5.5443 7.6279 5.5443 10.6279 12.1279 7.6279 7.1279 8.6279 9.1279 6.1279 10.1279 4.5981 4.5981 3.732 3.732 2.866 2.866 11.6279 7.7356 7.0453 7.7479 8.5202 9.2105 9.2356 8.5453 10.0202 10.7105 5.7369 8.2479 7.3179 3.732 10.3179 3.732 2.3291 12.7479 11.8179 -0.299 0.433 -0.4943 -2.1651 -2.1038 1.299 2.1651 -0.433 -1.299 -0.433 0.433 -1.299 0.433 -0.799 -1.799 -0.299 -2.299 -0.799 -1.799 1.299 0.1776 -0.221 -1.299 -1.0436 -0.6451 1.0436 0.6451 -0.1776 0.221 0.095 -2.1651 -2.702 0.321 1.836 -2.919 -2.109 2.1651 2.702 8 8 8 8 6 8 8 8 8 8 8 3 3 5 5 9 14 14 15 16 17 18 12 14 12 15 4 15 16 17 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 330 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073A00004000000000000000000000000016000000030000000000000005801F000001E0210000000082AC1172431D0B6C99000A8012662740082802DA117A00999A03876988868A2C19B91942008689602C8C8271000000000004000020000200000800004000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(5S)-5-amino-5-(6-chloro-1H-benzimidazol-2-yl)pentyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(5S)-5-amino-5-(6-chloro-1H-benzimidazol-2-yl)pentyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(5<I>S</I>)-5-amino-5-(6-chloro-1<I>H</I>-benzimidazol-2-yl)pentyl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(5S)-5-amino-5-(6-chloro-1H-benzimidazol-2-yl)pentyl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5S)-5-azanyl-5-(6-chloranyl-1H-benzimidazol-2-yl)pentyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(5S)-5-amino-5-(6-chloro-1H-benzimidazol-2-yl)pentyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H18ClN5O/c14-8-4-5-10-11(7-8)19-12(18-10)9(15)3-1-2-6-17-13(16)20/h4-5,7,9H,1-3,6,15H2,(H,18,19)(H3,16,17,20)/t9-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PVWGGZBLIVKERZ-VIFPVBQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.1199879 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H18ClN5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.77 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=C1Cl)NC(=N2)C(CCCCNC(=O)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=C(C=C1Cl)NC(=N2)[C@H](CCCCNC(=O)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.1199879 20 1 1 0 0 0 0 0 1 -1