5770 -OEChem-02182017533D 84 89 0 1 0 0 0 0 0999 V2000 -1.5548 2.9755 -0.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 0.4039 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 3.2462 -0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7559 3.6875 0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 -0.2662 -2.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6070 0.5421 0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5980 -0.1021 -1.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2176 -1.1014 2.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6153 -0.7853 1.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -2.1828 0.0356 N 0 0 1 0 0 0 0 0 0 0 0 0 4.7974 -0.0243 0.9147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 0.6751 -0.6418 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7838 -0.4496 -1.4382 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7371 0.2063 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 1.9741 -0.7355 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4838 -1.1362 0.8797 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6021 -1.7463 -1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -0.6591 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 1.7912 -0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4803 0.6331 -1.0620 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9567 -1.0529 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -3.4462 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7063 -2.0592 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0793 -3.3311 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 3.0677 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 -1.6127 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 -0.3340 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 3.0530 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -2.1673 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7237 -0.0456 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2604 0.4152 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4394 -1.4275 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 -0.1562 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 4.2648 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0117 -0.2420 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 -0.5851 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2174 -0.0809 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4276 -0.2628 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 -0.7669 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5441 1.8371 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4322 -0.6057 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1430 -1.2571 -1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9429 -1.2468 3.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1910 0.3608 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 0.8563 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -0.1515 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 0.9746 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 0.0927 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 2.3244 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -1.4731 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -1.5895 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -2.5367 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -1.0634 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -1.4221 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 1.6185 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5847 0.9381 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -3.7996 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0969 -4.2282 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 -4.1904 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -3.3588 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 0.8384 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 2.6708 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 2.5695 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 4.1143 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -3.1574 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1968 1.3967 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3660 -1.8569 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 5.2374 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 4.0194 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 4.3069 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0571 -0.7167 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2232 0.1906 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9173 2.5189 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 1.7857 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5591 2.2480 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4523 -1.6394 -2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3604 -2.0362 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0770 -0.9697 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3709 -2.0722 2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 -0.3047 3.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1253 -1.5091 4.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1259 0.0571 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4139 1.1321 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5199 0.7614 2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 20 1 0 0 0 0 2 30 1 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 25 2 0 0 0 0 5 30 2 0 0 0 0 6 33 1 0 0 0 0 6 40 1 0 0 0 0 7 38 1 0 0 0 0 7 42 1 0 0 0 0 8 39 1 0 0 0 0 8 43 1 0 0 0 0 9 41 1 0 0 0 0 9 44 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 27 1 0 0 0 0 11 61 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 45 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 2 0 0 0 0 22 24 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 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 2 0 0 0 0 29 65 1 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 39 1 0 0 0 0 36 71 1 0 0 0 0 37 38 2 0 0 0 0 37 72 1 0 0 0 0 38 41 1 0 0 0 0 39 41 2 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 M END > DB00206 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QEVHRUUCFGRFIF-MDEJGZGSSA-N/SDF?record_type=3d > [H][C@]12C[C@@H](OC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCC3=C1NC1=C3C=CC(OC)=C1)C2 > InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 > QEVHRUUCFGRFIF-MDEJGZGSSA-N > C33H40N2O9 > 608.6787 > 608.273380888 > 8 > 84 > 1.0001777748915863 > 66.05577570100877 > 1 > 1 > 0 > 0 > methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate > 4.05 > 3.531495942666668 > -4.73 > 1 > 1 > 6 > 1 > 16.290112706432037 > 7.388997906353941 > 117.78 > 161.41849999999997 > 10 > 0 > 1.13e-02 g/l > methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate > 0 $$$$