73717248 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 16 8 8 8 8 8 8 8 7 7 7 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 2 3 3 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 16 17 18 20 20 21 21 22 22 23 23 24 24 25 25 26 26 26 27 27 28 28 12 16 14 19 40 18 19 29 48 49 50 51 52 12 14 15 13 18 32 20 38 39 13 30 14 31 17 19 17 33 34 21 20 22 35 23 36 24 25 26 37 27 41 28 42 43 44 45 29 46 29 47 1 1 2 1 1 2 2 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 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 12 1 9 13 30 3 1 13 10 12 14 31 3 1 20 11 18 22 35 3 1 21 17 36 23 26 37 3 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 4.001 6.581 3.135 7.8082 4.8671 12.1189 6.2782 6.2782 4.8671 6.581 7.9923 4.8671 5.8753 5.8753 4.001 3.135 3.135 7.5474 4.001 8.2531 2.269 9.2196 1.403 9.4804 9.9252 0.5369 10.4468 10.8917 11.1525 5.0263 6.4484 6.4193 2.5244 2.923 8.6906 2.269 1.403 8.4298 7.3931 3.135 9.0429 9.7635 0.8469 0 0.2269 10.6085 11.3292 12.5564 6.8152 5.7413 6.8152 5.7413 2.0691 4.2818 5.5691 3.0786 5.5691 2.432 8.1908 10.693 3.5691 1.8564 0.4393 2.5691 2.565 3.5733 4.0691 2.5691 3.5691 2.1133 5.0691 1.4047 4.0691 1.6615 3.5691 2.6269 0.953 4.0691 2.8838 1.2098 2.1752 1.9699 2.8017 1.2579 2.6768 1.9865 0.9654 4.6891 2.9491 0 0.2801 6.1891 3.0662 0.3544 4.6061 4.3791 3.5322 3.4823 0.7705 1.9927 8.5008 8.5008 11.003 11.003 3 3 3 1 8 8 8 8 8 8 12 13 20 21 22 22 24 25 27 28 1 10 11 23 24 25 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 699 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000580000000000304000000000100000010000001E04100800000C2CC5D804B20E83C00208880225D258008200006020100888818E0CC80A663AA2953394700064D611B8990798D8818E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-8-oxidanylidene-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-keto-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N3O5S.2H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);2*1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VXQVENRLHUCRQC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.12567125 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H23N3O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O.O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O.O.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 160 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.12567125 29 3 0 3 1 0 1 0 3 -1