636405 -OEChem-11161919423D 66 70 0 1 0 0 0 0 0999 V2000 1.6168 -0.5487 1.4877 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 -0.4751 -0.5542 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 3.5742 -0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6782 3.7128 0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4491 0.7188 1.7546 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2484 2.6540 -1.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 1.5648 -1.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 -5.8311 0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1140 -0.1399 1.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 1.9404 0.7268 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 0.9717 0.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0471 -0.2531 -0.2839 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4524 -1.2348 -1.3563 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4513 -0.1353 0.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7390 -1.1658 -0.9872 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3607 1.1626 -1.5608 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7323 -0.4918 0.1563 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 1.2252 1.7223 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1157 1.8355 1.0467 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1295 2.6831 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 1.7553 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 0.6841 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 -0.4456 1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 0.4784 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 0.4511 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 2.7350 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6193 -0.4377 -0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2242 -1.8819 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 -2.4936 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 -2.5661 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7193 0.7360 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7249 -0.6085 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 -3.8271 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 -3.8997 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 0.7200 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -4.5302 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7918 0.2594 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 1.1396 -1.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0792 -1.9094 -2.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2836 0.3027 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9894 0.7497 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4864 0.8211 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 1.5878 2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 2.4632 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 0.6924 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -0.3291 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8259 -1.4150 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 1.4034 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9691 -0.0918 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -0.1060 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 -0.8792 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 4.3901 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.9647 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 -2.0864 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 -4.3131 2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -4.4363 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 1.4909 -2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9748 -2.3013 -3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5850 -1.1910 -3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4069 -2.7335 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9226 1.4917 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7449 -0.0293 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 -6.1596 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9104 0.1977 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9000 0.4745 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8210 1.8524 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 25 1 0 0 0 0 2 32 1 0 0 0 0 3 20 2 0 0 0 0 4 26 1 0 0 0 0 4 52 1 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 31 2 0 0 0 0 8 36 1 0 0 0 0 8 63 1 0 0 0 0 9 37 2 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 11 45 1 0 0 0 0 12 27 1 0 0 0 0 12 31 1 0 0 0 0 12 51 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 32 2 0 0 0 0 15 17 2 0 0 0 0 16 38 1 0 0 0 0 16 41 1 0 0 0 0 16 61 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 30 34 2 0 0 0 0 30 54 1 0 0 0 0 31 35 1 0 0 0 0 33 36 2 0 0 0 0 33 55 1 0 0 0 0 34 36 1 0 0 0 0 34 56 1 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 37 40 1 0 0 0 0 38 57 1 0 0 0 0 39 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 40 41 2 0 0 0 0 40 62 1 0 0 0 0 41 42 1 0 0 0 0 42 64 1 0 0 0 0 42 65 1 0 0 0 0 42 66 1 0 0 0 0 M END > DB00430 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PWAUCHMQEXVFJR-PMAPCBKXSA-N/SDF?record_type=3d > [H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)C1=C(O)C=C(C)N=C1)C1=CC=C(O)C=C1)C(O)=O > InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1 > PWAUCHMQEXVFJR-PMAPCBKXSA-N > C25H24N8O7S2 > 612.637 > 612.120936542 > 11 > 66 > 58.791492206841475 > 0 > 5 > 0 > 0 > (6R,7R)-7-[(2R)-2-[(4-hydroxy-6-methylpyridin-3-yl)formamido]-2-(4-hydroxyphenyl)acetamido]-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 > 0.53 > 0.15159808102323383 > -3.96 > 1 > 5 > -1 > 8.857291758880436 > 3.320202720294082 > 2.610746272036056 > 212.75999999999996 > 164.81369999999995 > 9 > 0 > 6.68e-02 g/l > cetrorelix > 0 $$$$