3334 -OEChem-10051722123D 34 36 0 0 0 0 0 0 0999 V2000 -3.4190 -1.6862 -0.8262 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 1.5350 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 -0.3403 0.8724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 0.5256 -0.9304 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -0.9510 0.4234 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 0.8495 -0.4521 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 -0.3646 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 -1.2763 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 -0.4480 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -1.5139 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 0.1331 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 -2.3408 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 -2.4445 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 -0.1446 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 0.1682 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7063 0.7403 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 1.3722 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 1.9442 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 0.5830 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 2.2601 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 1.3992 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4037 0.2831 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 1.3289 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 -3.0689 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 -3.2697 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 1.6670 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4725 -0.5111 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8076 0.5110 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 1.6177 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7110 2.6359 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4994 3.1974 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1512 1.4674 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7550 2.2191 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5889 0.4507 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > DB11410 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HDDSHPAODJUKPD-UHFFFAOYSA-N/SDF?record_type=3d > COC(=O)NC1=NC2=C(N1)C=CC(SC1=CC=CC=C1)=C2 > InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) > HDDSHPAODJUKPD-UHFFFAOYSA-N > C15H13N3O2S > 299.348 > 299.072847365 > 3 > 34 > -0.001448649511105076 > 31.756402828757814 > 1 > 2 > 0 > 1 > methyl N-[5-(phenylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate > 3.33 > 3.9895049709999997 > -4.69 > 0 > 0 > 3 > 0 > 13.94360038724837 > 9.585539982696433 > 4.05804040004986 > 67.01 > 83.61250000000003 > 4 > 1 > 6.09e-03 g/l > biotin > 0 $$$$