394347 -OEChem-10051720283D 31 33 0 0 0 0 0 0 0999 V2000 1.2407 -2.1932 0.4476 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 2.5694 0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -3.0995 -0.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 0.4548 0.3223 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -0.0786 0.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 -0.1468 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 1.3241 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -0.9033 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 0.5677 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 0.2279 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 0.1484 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -0.9709 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 1.3471 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -1.0885 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 1.4648 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 -2.2850 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 2.6614 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 -0.7310 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4779 -0.5147 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 1.9716 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6168 1.7025 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 -1.2783 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -1.5661 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 0.9204 -0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 1.1537 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 -2.1870 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -2.8004 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 2.6060 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 3.4167 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 3.0297 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -3.9502 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 16 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > DB04090 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JKDLOGLNPDVUCX-UHFFFAOYSA-N/SDF?record_type=3d > CC1=C(N2CC2)C(=O)C(CO)=C(N2CC2)C1=O > InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3 > JKDLOGLNPDVUCX-UHFFFAOYSA-N > C12H14N2O3 > 234.2512 > 234.100442324 > 5 > 31 > -1.326011161278807e-08 > 23.701405492298708 > 1 > 1 > 0 > 0 > 2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione > 0.22 > -0.48902677600000033 > -0.72 > 0 > 0 > 3 > 0 > 14.872897037992614 > -2.8543948355820294 > 60.39 > 64.9681 > 3 > 1 > 4.42e+01 g/l > tetrahydrofolic acid > 0 $$$$