66957706 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 16 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 2 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 11 15 13 17 18 39 18 28 47 48 49 11 13 14 12 17 31 19 37 38 12 29 13 30 16 18 16 32 33 20 19 21 34 22 35 23 24 25 36 26 40 27 41 42 43 44 28 45 28 46 1 1 2 2 1 1 2 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 11 1 12 8 29 2 1 12 9 11 13 30 1 1 19 10 17 21 34 1 1 20 16 35 22 25 36 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 4.001 6.581 7.8082 3.135 4.8671 12.1189 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 5.0854 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 2.0691 4.2818 3.0786 5.5691 5.5691 2.432 8.1908 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 1.7476 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 5 5 5 1 8 8 8 8 8 8 11 12 19 20 21 21 23 24 26 27 29 9 10 22 23 24 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 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 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 (6S,7R)-7-[[(2R)-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;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7R)-7-[[(2R)-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;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>S</I>,7<I>R</I>)-7-[[(2<I>R</I>)-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;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7R)-7-[[(2R)-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;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7R)-7-[[(2R)-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;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7R)-7-[[(2R)-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;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N3O5S.H2O/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);1H2/t12-,13-,17+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ALYUMNAHLSSTOU-NVWCGHKZSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.11510657 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.4 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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC1=C(N2[C@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 159 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.11510657 28 3 3 0 1 0 1 0 2 -1