11570626 -OEChem-10051722393D 68 72 0 1 0 0 0 0 0999 V2000 7.9191 1.6436 2.5974 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1315 -3.3272 0.6487 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 4.9222 0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -5.0035 -0.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3607 -3.4414 3.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5964 -2.2024 2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 0.4834 -1.3135 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1673 -0.1531 -1.1309 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9916 -3.3019 -0.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 0.1205 -2.4436 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7318 1.4297 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 -0.9105 -2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 2.2413 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 -0.2278 -3.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 1.4108 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 0.4177 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 1.8001 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -0.5873 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 -2.1794 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 2.5777 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 3.4635 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 3.8205 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 0.0050 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 4.2492 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 -1.5329 -1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 -3.1250 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 -2.8018 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9163 2.1492 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 4.5983 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 -1.3076 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7135 0.9178 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0870 4.1570 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 2.9348 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 -3.7879 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9431 0.5178 1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5904 -1.7075 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 -0.7948 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0698 -4.1539 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9643 -4.4780 1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3370 4.4112 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0251 -3.2476 2.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6448 1.0362 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 -0.3858 -4.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 0.5800 -3.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 -1.1483 -3.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 2.0283 1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 0.8436 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 0.3926 -2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -2.4540 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 3.8206 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 5.2008 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -1.2494 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 -4.1068 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9243 1.1963 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 5.5565 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 -2.0339 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3911 1.9480 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9146 2.5319 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1301 -2.3041 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3405 -1.1068 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0597 -5.0806 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0049 -3.6264 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7805 -5.1437 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0138 -4.9912 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7039 3.4782 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1222 4.3090 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1419 5.1475 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 -2.6488 4.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 3 32 1 0 0 0 0 3 40 1 0 0 0 0 4 34 2 0 0 0 0 5 41 1 0 0 0 0 5 68 1 0 0 0 0 6 41 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 16 2 0 0 0 0 9 34 1 0 0 0 0 9 38 1 0 0 0 0 9 59 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 18 25 1 0 0 0 0 18 48 1 0 0 0 0 19 26 2 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 34 1 0 0 0 0 28 33 2 0 0 0 0 28 54 1 0 0 0 0 29 32 2 0 0 0 0 29 55 1 0 0 0 0 30 36 1 0 0 0 0 30 56 1 0 0 0 0 31 35 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 33 58 1 0 0 0 0 35 37 1 0 0 0 0 36 37 2 0 0 0 0 37 60 1 0 0 0 0 38 39 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 39 41 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > DB12044 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DNTVJEMGHBIUMW-IBGZPJMESA-N/SDF?record_type=3d > COC1=CC2=CC=C(C=C2C=C1)C1=CC(=NN1[C@@H](C)C1=CC=C(C=C1)C(=O)NCCC(O)=O)C1=CC(Cl)=CC(Cl)=C1 > InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1 > DNTVJEMGHBIUMW-IBGZPJMESA-N > C32H27Cl2N3O4 > 588.49 > 587.1378618 > 5 > 68 > 62.15018180835358 > 0 > 2 > 0 > 0 > 3-({4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)-1H-pyrazol-1-yl]ethyl]phenyl}formamido)propanoic acid > 7.23 > 6.854867231667377 > -6.46 > 1 > 5 > -1 > 15.038567355563476 > 3.9369269069000588 > 2.2199808096691247 > 93.45000000000002 > 171.05279999999993 > 9 > 0 > 2.03e-04 g/l > 3-({4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl}formamido)propanoic acid > 0 $$$$