10450624 -OEChem-10051720563D 33 35 0 0 0 0 0 0 0999 V2000 -4.9696 -3.1590 0.7086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3529 2.3230 -0.5574 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 -0.1624 -1.9392 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 3.1443 1.2889 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -2.3808 0.7764 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 -3.5892 -0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 1.5051 -0.3608 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -0.0555 -0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 0.0671 -0.5806 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 2.0071 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 1.3480 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 0.3811 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 2.1703 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -0.2067 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 0.9080 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 -1.2008 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 0.5646 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 1.6181 1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9606 -1.4810 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 0.7924 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 -1.6033 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1308 -0.4799 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4845 -2.5104 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 3.0953 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 1.8208 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 -1.0705 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 -1.2601 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3739 0.1520 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 2.0869 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 -2.3565 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 1.6652 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1833 -0.5756 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -3.2460 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 23 1 0 0 0 0 5 33 1 0 0 0 0 6 23 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 22 32 1 0 0 0 0 M END > DB07093 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RQWICELTTDJODO-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)CN1C=CC(=O)N(CC2=NC3=CC(Cl)=CC=C3S2)C1=O > InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21) > RQWICELTTDJODO-UHFFFAOYSA-N > C14H10ClN3O4S > 351.765 > 351.00805422 > 5 > 33 > -0.9994873889897798 > 32.58037950610222 > 1 > 1 > 0 > 1 > 2-{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}acetic acid > 1.98 > 1.427041419874814 > -4.47 > 0 > -1 > 3 > -1 > 3.741832064981811 > 2.3026620211842523 > 90.81 > 81.6624 > 4 > 1 > 1.18e-02 g/l > biotin > 0 $$$$