8550 -OEChem-10051719293D 80 85 0 1 0 0 0 0 0999 V2000 -1.1679 -3.0195 0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 -0.4163 0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 -3.3833 0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -3.7456 -1.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 0.2195 2.5538 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7607 1.2555 -2.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1257 0.2094 1.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1522 0.9628 -1.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 2.0702 -0.0274 N 0 0 1 0 0 0 0 0 0 0 0 0 5.2412 -0.1350 -0.9973 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 -0.7946 0.5790 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2624 0.3252 1.4113 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1772 -0.2946 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -2.0751 0.6475 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9559 1.0308 -0.9056 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1118 1.6032 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 0.5820 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -1.8455 0.2424 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0312 -0.6916 1.0302 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4293 0.9043 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 3.3144 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 3.1496 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 1.8759 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 -3.1628 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5464 1.3957 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5384 0.1330 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 -3.0477 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 1.9082 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 0.0338 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6959 -0.6403 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9312 1.1439 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6758 -4.4016 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8940 -0.1104 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 0.2800 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7465 0.1305 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 0.6583 -0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7651 0.8870 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9583 0.3592 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9676 0.7374 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4889 1.3861 -3.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6359 1.3603 2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7619 -0.1524 -1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -1.0115 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 0.0002 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -0.1440 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7037 -1.0613 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -2.4527 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 1.3973 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 1.4090 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 2.3921 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 1.3395 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 1.0139 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4531 -1.6437 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 -1.0214 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 4.0940 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 3.6948 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 4.0040 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6424 3.1468 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9455 -0.9781 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2009 -2.6607 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 -2.5398 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 -4.0986 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8116 2.8848 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6689 -1.6173 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8749 1.5349 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 -5.3652 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7763 -4.1306 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6741 -4.4797 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8105 -0.6871 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7487 -0.1682 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 0.7790 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8926 2.1855 -2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 0.4310 -3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 1.6802 -4.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9286 1.7057 2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8413 2.1634 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5718 1.0829 2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9966 -0.9373 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1084 -0.5490 -2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6937 0.1865 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 27 1 0 0 0 0 2 19 1 0 0 0 0 2 29 1 0 0 0 0 3 24 1 0 0 0 0 3 32 1 0 0 0 0 4 24 2 0 0 0 0 5 29 2 0 0 0 0 6 37 1 0 0 0 0 6 40 1 0 0 0 0 7 38 1 0 0 0 0 7 41 1 0 0 0 0 8 39 1 0 0 0 0 8 42 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 20 1 0 0 0 0 10 26 1 0 0 0 0 10 59 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 43 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 30 2 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 31 1 0 0 0 0 28 63 1 0 0 0 0 29 34 1 0 0 0 0 30 33 1 0 0 0 0 30 64 1 0 0 0 0 31 33 2 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 70 1 0 0 0 0 36 37 2 0 0 0 0 36 71 1 0 0 0 0 37 39 1 0 0 0 0 38 39 2 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 M END > DB01089 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CVBMAZKKCSYWQR-WCGOZPBSSA-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=CC=CC=C31)C2 > InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1 > CVBMAZKKCSYWQR-WCGOZPBSSA-N > C32H38N2O8 > 578.6527 > 578.262816202 > 7 > 80 > 0.7156546967768443 > 62.603421105260146 > 1 > 1 > 0 > 0 > methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate > 4.25 > 3.689167208333335 > -4.72 > 1 > 1 > 6 > 1 > 16.374951082979216 > 7.400857467239217 > 108.55000000000001 > 154.95529999999997 > 9 > 0 > 1.11e-02 g/l > tetrahydrofolic acid > 0 $$$$