10116877 -OEChem-10051722483D 65 69 0 1 0 0 0 0 0999 V2000 5.1559 -0.8726 -0.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8577 -0.0589 -0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5037 -1.1989 -0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -0.0274 -0.3785 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 0.4550 0.2018 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1459 -1.2653 0.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9674 -3.3843 -0.3622 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 6.1768 -0.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -0.8412 -0.6086 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8267 -0.2536 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3366 -0.3370 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 0.6351 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 0.5480 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 -0.5034 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 -0.5772 -2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 0.8143 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 0.1476 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 1.8478 1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7617 0.5346 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 -2.7287 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4143 -0.6478 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 2.2158 1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9980 1.5590 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 -1.6939 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5076 -0.8311 -1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 0.8255 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 -3.2181 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 1.4427 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 1.5588 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 -4.6046 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8623 -4.7289 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 -5.3818 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2975 2.8355 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6633 2.9516 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4937 3.5899 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5186 5.0166 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 -1.9020 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 -1.3080 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 0.0245 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0035 -0.1341 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6302 -1.3940 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 1.6854 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 0.3624 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 1.5945 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 0.2604 -1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 0.5726 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 -0.6632 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 -1.0057 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -1.0500 -2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 0.4946 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8091 2.4033 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1047 3.0212 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0135 1.8586 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4659 -2.3481 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 -2.3230 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3223 -0.1470 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3678 -1.4580 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -2.6461 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1274 0.8632 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7688 1.0682 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 -5.0796 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5867 -5.2895 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8732 -6.4642 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1652 3.3183 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8166 3.5259 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 21 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 7 31 2 0 0 0 0 8 36 3 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 22 2 0 0 0 0 18 51 1 0 0 0 0 19 23 2 0 0 0 0 20 27 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 28 33 1 0 0 0 0 28 59 1 0 0 0 0 29 34 2 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 M END > DB12540 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NRPQELCNMADTOZ-OAQYLSRUSA-N/SDF?record_type=3d > C[C@H](CN(C(=O)C1=CC=C(C=C1)C#N)C1=CC=CC=N1)N1CCN(CC1)C1=CC=CC2=C1OCCO2 > InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m1/s1 > NRPQELCNMADTOZ-OAQYLSRUSA-N > C28H29N5O3 > 483.572 > 483.227039814 > 7 > 65 > 52.30619310448448 > 1 > 0 > 0 > 0 > 4-cyano-N-[(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-(pyridin-2-yl)benzamide > 3.26 > 3.848669842000001 > -4.08 > 1 > 5 > 1 > 6.74962941526038 > 81.93 > 138.52949999999998 > 6 > 1 > 4.02e-02 g/l > lecozotan > 0 $$$$