104838 -OEChem-10051719383D 37 38 0 1 0 0 0 0 0999 V2000 -1.9571 -0.7478 -1.0576 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8684 -2.0933 -0.1666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 1.5454 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 3.0473 -0.7327 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 2.1400 0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 0.6474 -0.5773 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6317 -0.4415 0.4103 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9727 0.1637 0.1804 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 -0.7218 -0.9541 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9790 -0.6941 0.3080 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7602 -1.5035 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 0.7225 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 -0.7475 0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2990 0.7530 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -0.4196 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 -0.2465 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 2.0251 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 -1.2005 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 -1.5891 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8997 -0.6393 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -0.7124 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -1.3940 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -2.2460 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 -2.0066 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7789 -0.1395 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2983 -0.3948 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0392 0.8155 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 -0.8091 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 -2.3731 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 -0.3548 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -2.0433 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 3.9204 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9996 -1.8640 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 -2.4597 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2699 -1.6329 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9257 -0.1716 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8458 1.1229 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 29 1 0 0 0 0 3 12 2 0 0 0 0 4 17 1 0 0 0 0 4 32 1 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 19 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > DB01598 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZSKVGTPCRGIANV-ZXFLCMHBSA-N/SDF?record_type=3d > [H][C@]12CC(SCC\N=C\N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O > InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1 > ZSKVGTPCRGIANV-ZXFLCMHBSA-N > C12H17N3O4S > 299.346 > 299.093976737 > 6 > 37 > 0.0005644146216183752 > 31.096207372789912 > 1 > 3 > 0 > 0 > (5R,6S)-3-({2-[(E)-(aminomethylidene)amino]ethyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid > -0.19 > -3.851167554456184 > -2.59 > 0 > 0 > 2 > 0 > 15.000723709271549 > 3.4412917848266447 > 10.87815287695515 > 116.21999999999998 > 75.84340000000002 > 6 > 1 > 7.76e-01 g/l > biotin > 0 $$$$