5284585 -OEChem-10051719153D 40 42 0 1 0 0 0 0 0999 V2000 3.7370 -2.8677 0.9901 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 2.2796 -1.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1866 0.1054 -0.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 1.9090 1.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9499 -0.8065 -2.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 0.6766 0.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 1.7489 -0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2227 2.1167 0.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 0.8810 1.2372 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6250 2.0218 0.3588 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4946 -0.4277 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 1.7733 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 -1.4778 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 -0.4022 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 -1.4412 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 1.7145 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 -0.4036 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.3878 -0.4347 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3067 -0.1070 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 -0.8511 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1357 -0.6940 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 -2.2278 -1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 -2.0706 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7408 -2.8375 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 1.2708 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 3.0090 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 -0.7722 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 -0.3232 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -2.4676 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -1.2954 2.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 1.5699 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 1.7677 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 1.9768 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0309 3.1181 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9358 0.1224 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -0.3862 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 -0.1279 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4297 -2.8250 -2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 -2.5465 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 -3.9096 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 12 2 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 31 1 0 0 0 0 8 18 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > DB00447 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JAPHQRWPEGVNBT-UTUOFQBUSA-N/SDF?record_type=3d > N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)C1=CC=CC=C1 > InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1 > JAPHQRWPEGVNBT-UTUOFQBUSA-N > C16H16ClN3O4 > 349.769 > 349.082933722 > 5 > 40 > -0.3712633562350949 > 32.13150020125583 > 1 > 3 > 0 > 0 > (6R,7S)-7-[(2R)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > 0.55 > -2.3987051238230426 > -3.03 > 0 > 0 > 3 > 0 > 11.851598882470409 > 2.9341284950985638 > 7.228516114806168 > 112.73000000000002 > 86.63750000000002 > 4 > 1 > 3.25e-01 g/l > tetrahydrofolic acid > 0 $$$$