445561 -OEChem-11151910423D 86 89 0 1 0 0 0 0 0999 V2000 1.1631 -4.6982 -0.8217 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 -3.2529 0.2985 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 1.9311 -0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 2.1536 1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 3.8260 2.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2544 0.7730 -1.5674 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6796 -4.9936 -1.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -4.1905 -2.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 -2.3578 1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 -4.6864 1.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -5.9078 -0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -3.3289 -1.1472 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 1.5614 0.1441 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 0.1388 0.6514 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 1.6275 2.8828 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3806 0.3334 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8268 -1.0914 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4042 1.3652 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2300 -1.3896 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8063 1.0630 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2428 -0.3570 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 0.6259 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 2.7938 0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5974 3.8848 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 2.5604 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 3.5005 -2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 2.1654 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 3.1940 -2.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 1.9375 -2.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 2.1407 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 1.9584 -1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 2.7348 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 2.5291 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 1.3405 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5128 -0.0246 0.6139 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0206 -1.0543 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 2.7243 2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 -1.6061 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 -2.7452 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 -0.9773 1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -3.2559 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6952 0.5254 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1358 -2.6271 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 -1.4878 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1612 0.6437 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 0.4231 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1244 -1.8212 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8131 -1.2254 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 2.3735 -0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 1.3767 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2151 -1.3998 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5392 -2.3895 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5195 1.7807 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8252 1.1951 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2217 -0.5619 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3631 -0.4463 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 0.5873 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 -0.1289 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 3.1784 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 4.7835 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 4.1764 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 2.6502 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 4.3386 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 4.0613 -2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 3.0429 -4.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 1.1081 -2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 1.6057 -3.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 1.6600 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 3.0346 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 0.8191 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2503 -0.3406 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 -1.8924 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 -0.6246 2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4105 0.0326 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 0.7178 2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4351 1.7053 3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -3.2233 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 -0.0919 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 -0.9747 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4959 -0.2188 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7382 0.6820 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 1.5595 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 -5.7874 -1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 -4.8486 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 -2.5200 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -5.2342 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 11 2 0 0 0 0 1 41 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 2 43 1 0 0 0 0 3 22 1 0 0 0 0 3 30 1 0 0 0 0 4 34 2 0 0 0 0 5 37 2 0 0 0 0 6 42 2 0 0 0 0 7 83 1 0 0 0 0 8 84 1 0 0 0 0 9 85 1 0 0 0 0 10 86 1 0 0 0 0 13 23 1 0 0 0 0 13 34 1 0 0 0 0 13 70 1 0 0 0 0 14 35 1 0 0 0 0 14 42 1 0 0 0 0 14 74 1 0 0 0 0 15 37 1 0 0 0 0 15 75 1 0 0 0 0 15 76 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 1 0 0 0 0 25 32 2 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 33 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 38 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 77 1 0 0 0 0 40 44 2 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 42 45 1 0 0 0 0 43 44 1 0 0 0 0 44 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 M END > DB01830 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SPSGYTWOIGAABK-DQEYMECFSA-N/SDF?record_type=3d > CC(=O)N[C@@H](CC1=CC=C(C(=C1)P(O)(O)=O)P(O)(O)=O)C(=O)N[C@H]1CCCCC2=CC(OCC3CCCCC3)=C(C=C12)C(N)=O > InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25-/m0/s1 > SPSGYTWOIGAABK-DQEYMECFSA-N > C30H41N3O10P2 > 665.6082 > 665.226717571 > 10 > 86 > 66.62844221937712 > 0 > 7 > 0 > 0 > {5-[(2S)-2-{[(5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenyl}phosphonic acid > 0.5392000000000003 > 1 > 4 > -3 > 1.9931557751445392 > 1.2709935522581581 > -0.8092664174420099 > 225.57999999999996 > 166.33780000000004 > 11 > 0 > (L)-canavanine > 0 $$$$