129138801 -OEChem-12232011513D 65 69 0 1 0 0 0 0 0999 V2000 -0.6655 0.5749 1.4643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 0.0985 -2.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 -2.5251 0.1706 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 -0.2294 -1.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 1.7441 1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -4.5250 -1.1616 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 0.7132 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1537 5.2478 -1.9514 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 0.1208 0.2846 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9776 -0.3932 -0.7677 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8425 -1.1840 0.7472 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6144 -2.1845 -0.4139 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8586 -1.9291 -0.7902 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2230 0.1547 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -3.6353 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 1.2602 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 -0.9734 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 0.6703 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 0.1882 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 2.4972 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8298 1.0571 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 1.2095 1.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 -1.1214 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 -0.6324 2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2432 1.2078 1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -5.9043 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -4.4541 -2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7911 3.5312 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 2.0911 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6391 -0.9287 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 -0.4394 3.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 3.3283 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8528 -0.5876 2.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1640 -0.1555 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 4.3875 -1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5642 1.7198 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2907 -1.5990 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 -1.8952 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0881 -2.3558 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 -3.9136 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 -3.7422 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 -0.2272 -2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 -2.4971 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 2.6974 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 0.1173 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 1.6129 2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2211 -1.4038 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -0.5112 3.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -6.5680 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 -6.2829 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 -5.9767 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -3.4589 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 -4.7247 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 -5.1375 -2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 4.4898 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 1.9191 -2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 -1.0478 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 -0.1732 4.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8639 -0.4380 2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2327 -0.5507 -3.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5122 0.8827 -2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8003 -0.7710 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2819 2.1765 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8885 0.6915 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5628 2.3071 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 42 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 19 1 0 0 0 0 4 34 1 0 0 0 0 5 25 1 0 0 0 0 5 36 1 0 0 0 0 6 15 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 19 1 0 0 0 0 7 25 2 0 0 0 0 8 35 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 22 2 0 0 0 0 20 28 1 0 0 0 0 20 44 1 0 0 0 0 21 29 2 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 30 1 0 0 0 0 23 47 1 0 0 0 0 24 31 2 0 0 0 0 24 48 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 32 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 33 2 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 35 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > DB16408 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QYCXWOACFWMQFO-WZWZCULESA-N/SDF?record_type=3d > COC1=NC(OC)=C2C(O[C@]3([C@@H]([C@@H](CN(C)C)[C@@H](O)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C#N)=C1 > InChI=1S/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3/t20-,23-,25-,27+,28+/m1/s1 > QYCXWOACFWMQFO-WZWZCULESA-N > C28H29N3O5 > 487.556 > 487.210721046 > 8 > 65 > 0.9896039589553005 > 51.733751998791526 > 1 > 2 > 0 > 0 > 4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-trien-6-yl]benzonitrile > 2.76 > 3.0330776089999993 > -4.13 > 1 > 1 > 5 > 1 > 14.210721138844566 > 11.445520749317595 > 8.96538266826047 > 108.07 > 134.3168 > 6 > 1 > 3.64e-02 g/l > N-{4-[(2S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanamido]-2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl}sulfamic acid > 0 $$$$