10224267 -OEChem-10051722503D 59 62 0 0 0 0 0 0 0999 V2000 2.3535 3.6291 -0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 5.3553 -1.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 4.3282 -0.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 0.9201 1.5445 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9715 -1.7042 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 -1.1367 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 0.4921 2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 0.1374 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 -0.0804 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 0.9298 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0116 -0.6744 -1.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3362 -2.3703 -2.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8154 -2.7932 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 2.2138 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 -1.9697 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 0.2270 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 2.1767 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 -1.4390 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 0.7578 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 0.3642 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -1.1978 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 -0.9702 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 -1.7373 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -1.5592 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 3.3710 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0994 -0.7609 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 -2.9245 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2995 -1.3286 -0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 4.4073 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 -3.4922 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3655 -2.6942 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5134 -0.4771 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 1.3589 2.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 -0.2319 3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5256 0.1052 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5721 -0.1943 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7460 -1.1657 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6824 -3.2081 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1060 -2.7626 -3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7341 -1.6460 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2942 -2.3780 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2005 -3.6422 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6037 -3.1907 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 2.9336 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 -3.0356 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6557 0.9192 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 -2.1067 1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 1.8213 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 0.9757 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 -1.7997 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.7641 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 0.2995 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 -3.5797 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 -4.5542 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 -3.1492 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2179 -0.9166 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2480 0.5148 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0211 -0.3614 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 6.0528 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 29 1 0 0 0 0 2 59 1 0 0 0 0 3 29 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 15 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 2 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 46 1 0 0 0 0 17 44 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > DB12635 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HSXLMAFNWCSZGP-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC=CC(=C1)C1=CC=C2N(CC3=CC=C(C=C3)C(C)(C)C)C=C(C(=O)C(O)=O)C2=C1 > InChI=1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32) > HSXLMAFNWCSZGP-UHFFFAOYSA-N > C28H27NO3 > 425.528 > 425.199093733 > 3 > 59 > 48.88664147273349 > 1 > 1 > 0 > 0 > 2-{1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)-1H-indol-3-yl}-2-oxoacetic acid > 6.40 > 7.243101677666667 > -5.97 > 1 > 4 > -1 > 3.407895441739173 > -9.664523113928059 > 59.3 > 127.69479999999997 > 6 > 0 > 4.61e-04 g/l > aleplasinin > 0 $$$$