127527 -OEChem-10061700273D 71 74 0 1 0 0 0 0 0999 V2000 -2.1462 -2.6126 1.5911 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7174 1.3646 0.7857 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -4.5463 -1.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -1.6600 -2.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 -2.3424 -1.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 -0.8417 -3.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 1.0349 -1.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3697 -3.5463 0.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 0.7456 1.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 0.2324 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 2.3707 -0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 -2.0063 -0.9871 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 -2.8586 0.4381 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -0.7819 0.9444 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 1.5227 0.5618 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 3.7076 -0.4218 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4979 3.4532 1.1363 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3925 1.7366 0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7718 3.8017 0.9081 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3139 2.7482 0.3096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -3.3167 -0.5787 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8992 -3.1631 -0.1125 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7773 -2.2015 -1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 -1.1273 -1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 -1.0942 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 -1.9517 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 -2.4056 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 -1.9385 1.3356 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1323 -0.2053 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0407 -0.1702 -2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 -5.7138 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -3.0644 1.9146 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2576 -2.6073 3.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 0.5081 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 2.9037 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 3.7581 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0857 1.3115 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2760 2.1944 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9391 2.5300 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 4.9017 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 4.9585 -2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5966 4.3718 1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5695 -3.9680 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -2.8902 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5168 -2.7885 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 -1.3656 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 -1.6151 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 -0.6940 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4900 -0.0258 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 -6.5615 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -5.9096 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -5.6151 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 -3.9064 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 -0.9442 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -2.1975 3.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 -3.4499 3.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0031 -1.8530 2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 -0.2395 -4.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 3.2616 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 2.9588 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 3.3932 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4872 4.7916 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 -4.2807 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9847 4.8900 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4699 5.7894 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7265 5.8540 -2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 4.9858 -2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7108 4.0826 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2367 3.9124 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1255 5.2999 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7663 4.5816 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 26 1 0 0 0 0 2 29 1 0 0 0 0 2 38 1 0 0 0 0 3 21 1 0 0 0 0 3 31 1 0 0 0 0 4 23 2 0 0 0 0 5 27 2 0 0 0 0 6 30 1 0 0 0 0 6 58 1 0 0 0 0 7 30 2 0 0 0 0 8 32 1 0 0 0 0 8 63 1 0 0 0 0 9 34 2 0 0 0 0 10 37 2 0 0 0 0 11 39 2 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 21 1 0 0 0 0 13 27 1 0 0 0 0 13 44 1 0 0 0 0 14 28 1 0 0 0 0 14 34 1 0 0 0 0 14 54 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 37 1 0 0 0 0 16 36 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 38 2 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 43 1 0 0 0 0 24 25 2 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 32 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 39 1 0 0 0 0 40 41 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 M END > DB13638 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SMSRCGPDNDCXFR-CYWZMYCQSA-N/SDF?record_type=3d > CCN1CCN(C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@]2(OC)[C@H]3SCC(CSC4=NN=NN4C)=C(N3C2=O)C(O)=O)C(=O)C1=O > InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1 > SMSRCGPDNDCXFR-CYWZMYCQSA-N > C22H29N9O9S2 > 627.65 > 627.152965898 > 12 > 71 > 60.39453876836294 > 0 > 4 > 0 > 0 > (6R,7S)-7-[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > -1.29 > -1.989292491333333 > -2.75 > 1 > 4 > -1 > 10.680513161991472 > 3.3670331668638367 > -1.5089235414643674 > 229.48999999999995 > 159.4683 > 10 > 0 > 1.11e+00 g/l > (6R,7S)-7-[(2R,3S)-2-(4-ethyl-2,3-dioxopiperazine-1-carbonylamino)-3-hydroxybutanamido]-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid > 0 $$$$