M28 Mrv0541 02241213542D 15 15 0 0 0 0 999 V2000 1.8752 0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 -1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 -0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 0.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 0.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 0.4281 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 0.8406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 1.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0022 -0.2864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 -1.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 -2.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -2.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -3.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6971 -2.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M END > DB08156 > drugbank > NS(=O)(=O)C1=CC=C(CCC(O)=O)C=C1 > InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14) > JUEONDBIBADVGD-UHFFFAOYSA-N > C9H11NO4S > 229.253 > 229.040878535 > 4 > 26 > -1.000327922552349 > 21.9965144474282 > 1 > 2 > 0 > 1 > 3-(4-sulfamoylphenyl)propanoic acid > 0.61 > 0.6615935399999997 > -1.97 > 0 > -1 > 1 > -1 > 10.224386192574901 > 3.428618201579354 > 97.46 > 54.124500000000005 > 4 > 1 > 2.46e+00 g/l > tetrahydrofolic acid > 0 > DB08156 > experimental > 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID $$$$