68561724 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 17 16 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 20 20 22 24 25 25 26 26 28 28 28 27 24 27 9 22 21 37 21 23 28 23 10 12 13 16 11 15 14 17 16 29 30 14 21 31 19 32 20 18 33 19 23 34 22 35 24 25 26 36 27 38 39 40 41 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 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 2.4738 4.1364 6.2636 9.36 9.36 2.866 3.732 7.2764 7.1288 6.3301 6.3301 7.587 7.86 7.2764 5.4641 6.9192 5.4641 4.5981 4.5981 5.9245 8.86 5.5193 3.732 4.5415 3.7972 2.9321 3.1417 2 7.9696 8.1339 7.469 5.4641 5.4641 4.0611 5.6135 3.861 9.05 2.3652 2.31 1.4631 1.69 -3.5382 -2.8967 -2.4407 2.4042 0.6721 2.0382 3.5382 0.7334 -1.9392 1.0382 2.0382 -0.2171 1.5382 2.3429 0.5382 -0.9614 2.5382 2.0382 1.0382 -0.8586 1.5382 -1.7728 2.5382 -1.9824 -1.3146 -1.8161 -2.7939 2.5382 -0.705 0.0749 2.9322 -0.0818 3.1582 0.7282 -0.3222 -0.6979 2.9411 -1.5649 3.0751 2.8482 2.0012 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 8 8 9 10 10 11 11 13 15 16 17 18 20 24 25 26 24 27 9 22 10 13 16 11 15 14 17 14 19 20 18 19 22 25 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 611 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B3800440000000000000000000000000162C4800030000000000000005801FE00001E06040800000C0EC1DE2632CDF31C1608AD03A4F24E048380A0272F3068D839BE6EDA0A66FAE1B7BB94718866C019F8F9C7BCD9E39E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-methoxycarbonyl-indole-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-5-methoxycarbonyl-2-indolecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxycarbonylindole-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxycarbonylindole-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-methoxycarbonyl-indole-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-carbomethoxy-1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]indole-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H13ClN2O5S/c1-26-19(25)10-2-3-13-11(6-10)7-14(18(23)24)22(13)9-12-8-15(27-21-12)16-4-5-17(20)28-16/h2-8H,9H2,1H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NOQUMOVTWWSJOA-UHFFFAOYSA-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 2021.05.07 416.0233704 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H13ClN2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC=C(S4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)O)CC3=NOC(=C3)C4=CC=C(S4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.0233704 28 0 0 0 0 0 0 0 1 -1