448025 -OEChem-10051720323D 67 72 0 1 0 0 0 0 0999 V2000 -2.9378 -1.3334 -1.3994 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 1.5174 -0.7196 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 2.6025 1.3724 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5532 0.5158 1.4826 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 0.0034 -1.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 1.8023 -0.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8039 2.5228 -1.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 -1.7177 -0.8408 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -1.0144 1.1365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 -1.5380 -2.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 -2.7107 -2.3185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -0.5469 -0.2171 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1433 -0.2196 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 0.7347 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 -0.9664 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 0.1969 1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -2.9303 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 1.9065 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 -3.5817 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -0.7748 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 1.5375 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2871 -1.6367 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 -1.4124 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 -3.5424 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 0.9558 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 -0.3918 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2494 1.9205 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4749 2.4054 -1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 -4.9301 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 -4.8877 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 1.3657 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5867 -2.0440 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8672 -1.6030 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 -5.5704 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2675 3.5373 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5157 -2.2253 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1627 -2.0083 1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 3.8932 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 4.2292 -1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9231 4.9661 1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8488 5.3023 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 5.6707 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 -1.0562 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 0.5748 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 1.0782 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 0.4867 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 2.3531 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -1.8248 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 2.3050 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -3.0377 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 -1.1536 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 2.9738 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 1.9626 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -5.4679 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -5.4131 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8692 -2.2152 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 -1.4363 3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -6.6157 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5271 -2.5402 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8987 -2.1544 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 3.3598 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1752 3.9551 -2.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8603 5.2499 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5019 5.8511 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8070 -0.1606 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6249 1.9622 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 6.5053 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 65 1 0 0 0 0 6 66 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 15 2 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 11 19 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 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 24 2 0 0 0 0 18 28 2 0 0 0 0 18 47 1 0 0 0 0 19 29 2 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 21 27 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 32 2 0 0 0 0 23 33 2 0 0 0 0 24 30 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 35 1 0 0 0 0 28 53 1 0 0 0 0 29 34 1 0 0 0 0 29 54 1 0 0 0 0 30 34 2 0 0 0 0 30 55 1 0 0 0 0 32 36 1 0 0 0 0 32 56 1 0 0 0 0 33 37 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 37 2 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 40 1 0 0 0 0 38 61 1 0 0 0 0 39 41 2 0 0 0 0 39 62 1 0 0 0 0 40 42 2 0 0 0 0 40 63 1 0 0 0 0 41 42 1 0 0 0 0 41 64 1 0 0 0 0 42 67 1 0 0 0 0 M END > DB04285 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GBLDYRVJENYQNH-AGLOJYHOSA-N/SDF?record_type=3d > [H]\C(C[C@](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)(N1N=NC2=CC=CC=C12)C1=NC2=CC=CC=C2S1)=C(\[H])C1=CC=CC=C1 > InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1 > GBLDYRVJENYQNH-AGLOJYHOSA-N > C31H25F2N4O3PS > 602.591 > 602.135304298 > 6 > 67 > -1.5959385510682291 > 58.79209572164491 > 0 > 2 > 0 > 0 > ({4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-1,2,3-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid > 5.46 > 5.861358421583371 > -5.17 > 1 > -2 > 6 > -2 > 7.132260690869835 > 0.6918076612718158 > 1.998800541292282 > 101.13 > 169.77010000000004 > 9 > 0 > 4.10e-03 g/l > tetrahydrofolic acid > 0 $$$$