466960 -OEChem-10051720223D 83 85 0 1 0 0 0 0 0999 V2000 -3.9530 0.3458 1.7755 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 -2.9631 0.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 0.6886 2.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 -0.0690 2.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.1020 -1.5503 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 -1.5189 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 2.2500 1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 -0.8303 0.6198 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7752 -0.1560 0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 1.9431 -0.7829 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -1.5413 0.5163 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1476 -1.6098 0.9911 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0517 -0.7497 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 -2.4673 1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4033 -1.2081 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 -2.6530 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 1.8017 -0.0953 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1022 -3.1490 -2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 2.8743 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 0.4181 -0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -2.3538 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 1.7600 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 -4.5820 -2.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5615 -3.0588 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 2.8016 -2.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 4.2655 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 -1.6166 1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 -2.8913 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 2.1093 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7253 2.0700 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5658 1.9507 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2784 2.6831 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8359 -1.3582 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -2.6308 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 -1.8194 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 0.6325 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8148 -0.1141 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 3.0643 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 3.7968 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8197 3.9873 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 -1.8894 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 -1.3021 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 -1.0638 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 0.2945 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 -3.5148 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0744 -2.2318 2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 -0.5271 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4192 -1.1107 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 0.3599 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 -2.7946 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 -3.3108 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 1.8549 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9716 -2.4982 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1055 2.7078 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 -3.0079 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 1.7974 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4381 -4.8992 -3.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 -4.6596 -2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 -5.2831 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2274 -3.4988 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8799 -2.0204 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7212 -3.5929 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 3.5923 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 1.8581 -2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 2.9518 -2.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 5.0244 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 4.3215 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 4.5344 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1812 -1.2010 2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -3.4738 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4723 2.6428 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 2.5734 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3676 1.2436 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 2.5561 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 -0.7757 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 -3.0186 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7226 0.6510 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1697 0.0947 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 -0.0284 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6528 0.3285 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8241 3.2122 -0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 4.5150 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 4.8540 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 55 1 0 0 0 0 5 20 2 0 0 0 0 6 35 1 0 0 0 0 6 37 1 0 0 0 0 7 29 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 49 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 10 56 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 21 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 53 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 54 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 31 2 0 0 0 0 22 32 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 33 1 0 0 0 0 27 69 1 0 0 0 0 28 34 2 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 30 36 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 38 1 0 0 0 0 31 73 1 0 0 0 0 32 39 2 0 0 0 0 32 74 1 0 0 0 0 33 35 2 0 0 0 0 33 75 1 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 36 37 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 40 2 0 0 0 0 38 81 1 0 0 0 0 39 40 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 M END > DB03768 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WRUVOSYKHXGAQN-GKRYNVPLSA-N/SDF?record_type=3d > CC(C)CCN(C[C@@H](O)[C@@H]1CC2=CC=C(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)C=C2)S(=O)(=O)C1=CC=CC=C1 > InChI=1S/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)/t26-,27+,29-/m0/s1 > WRUVOSYKHXGAQN-GKRYNVPLSA-N > C30H43N3O6S > 573.744 > 573.287256813 > 6 > 83 > -0.00011296216343997944 > 62.0127100792632 > 1 > 3 > 0 > 0 > N-[(2R)-2-[(8S,11S)-6,9-dioxo-8-(propan-2-yl)-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl]-N-(3-methylbutyl)benzenesulfonamide > 3.29 > 3.522283994999998 > -4.59 > 1 > 0 > 3 > 0 > 12.37281532580738 > 10.964792126263212 > -1.3545016090817519 > 125.03999999999999 > 154.47689999999992 > 8 > 0 > 1.48e-02 g/l > tetrahydrofolic acid > 0 $$$$