76971566 -OEChem-01121814473D 98103 0 1 0 0 0 0 0999 V2000 -6.9007 0.4044 0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7180 -0.7946 -1.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7844 0.0341 -2.1018 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1669 -2.0898 0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8857 1.5175 -0.8412 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 0.5441 -0.2059 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 2.0080 -0.9418 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5472 1.1953 0.1214 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4509 2.5578 -0.4206 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5515 1.3600 0.0209 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1321 1.8175 0.5353 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6899 -0.0201 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 0.4030 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8168 0.8622 -0.6884 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8334 2.9802 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 3.3913 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1440 2.1727 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 2.7864 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9068 1.9889 1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 3.9055 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 0.5524 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 2.5381 1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 0.8699 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 2.7019 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 1.6900 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7935 -0.4290 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8661 -0.8534 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8555 -1.8582 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9391 -2.2692 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 -0.1711 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9295 -3.2527 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -1.2164 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0278 -3.6422 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3266 -2.0083 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8841 -0.6367 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9956 -4.6448 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8527 -1.3749 2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1288 -3.3644 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4715 0.6284 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4846 -1.3739 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0890 -4.0863 -1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4086 -0.8481 3.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0275 1.1553 2.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4449 -2.0957 -1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9961 0.4170 3.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2471 -3.4519 -2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5382 1.3383 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 3.2122 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3735 0.7679 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -0.6759 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1887 -0.6228 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 0.8669 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 -0.5095 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5453 0.1001 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6054 3.3163 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 3.8705 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 4.2489 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 2.7916 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9359 2.7411 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5006 1.9537 -2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5566 2.8446 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4416 1.3473 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0280 2.3773 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 4.4710 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5606 4.6177 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 -0.1039 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -0.0285 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 1.8504 2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 3.3559 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 2.9745 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7099 -0.1172 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 1.4185 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 3.3938 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4028 0.0466 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3723 -1.2996 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3121 -2.7491 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3265 -1.4231 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4852 0.4546 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4753 -1.3766 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4708 -2.7260 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3828 -2.8022 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3939 -4.1516 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5821 -2.7493 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5803 -4.0775 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 -1.6824 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4769 -5.5637 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4842 -4.2295 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7730 -4.9085 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4118 -2.3671 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2434 -3.8972 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6584 -0.3160 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5088 1.2256 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9356 -5.1424 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3867 -1.4239 4.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4848 2.1403 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3444 -1.6010 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9942 -4.0138 -2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4294 0.8269 4.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 26 2 0 0 0 0 3 30 2 0 0 0 0 4 32 1 0 0 0 0 4 85 1 0 0 0 0 5 6 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 6 78 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 47 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 49 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 17 1 0 0 0 0 14 54 1 0 0 0 0 15 17 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 20 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 23 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 25 1 0 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 24 25 1 0 0 0 0 24 73 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 29 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 31 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 38 2 0 0 0 0 34 40 1 0 0 0 0 35 37 2 0 0 0 0 35 39 1 0 0 0 0 36 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 42 1 0 0 0 0 37 89 1 0 0 0 0 38 41 1 0 0 0 0 38 90 1 0 0 0 0 39 43 2 0 0 0 0 39 92 1 0 0 0 0 40 44 2 0 0 0 0 40 91 1 0 0 0 0 41 46 2 0 0 0 0 41 93 1 0 0 0 0 42 45 2 0 0 0 0 42 94 1 0 0 0 0 43 45 1 0 0 0 0 43 95 1 0 0 0 0 44 46 1 0 0 0 0 44 96 1 0 0 0 0 45 98 1 0 0 0 0 46 97 1 0 0 0 0 M END > DB13947 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PTVXYACXDYZNID-JKXGKYMWSA-N/SDF?record_type=3d > [H]N(N=C1CC[C@@]2(C)C(CC[C@@]3([H])[C@]4([H])CC[C@H](OC(=O)CCCCCC)[C@@]4(C)CC[C@]23[H])=C1)C(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 > InChI=1S/C40H52N2O4/c1-4-5-6-13-18-36(43)46-35-22-21-33-32-20-19-30-27-31(23-25-38(30,2)34(32)24-26-39(33,35)3)41-42-37(44)40(45,28-14-9-7-10-15-28)29-16-11-8-12-17-29/h7-12,14-17,27,32-35,45H,4-6,13,18-26H2,1-3H3,(H,42,44)/t32-,33-,34-,35-,38-,39-/m0/s1 > PTVXYACXDYZNID-JKXGKYMWSA-N > C40H52N2O4 > 624.866 > 624.392708162 > 4 > 98 > 74.50902003122606 > 0 > 2 > 0 > 0 > (1S,3aS,3bR,9aR,9bS,11aS)-7-[(2-hydroxy-2,2-diphenylacetamido)imino]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl heptanoate > 6.54 > 8.489464162000004 > -6.71 > 1 > 6 > 0 > 12.060026821141935 > 11.090460243735711 > 2.1362851090158324 > 87.99 > 182.37359999999993 > 11 > 0 > 1.22e-04 g/l > (1S,3aS,3bR,9aR,9bS,11aS)-7-[(2-hydroxy-2,2-diphenylacetamido)imino]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl heptanoate > 0 $$$$