41693 -OEChem-10051719213D 57 59 0 0 0 0 0 0 0999 V2000 -6.6212 -0.8280 -1.2347 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 -1.3101 2.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 -2.6027 -1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 0.1250 0.0552 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 -0.4328 -0.3073 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -0.6886 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 0.6144 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 -1.1439 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 0.5244 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -1.1766 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1627 -1.7816 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 0.0940 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 0.9041 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -1.4342 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 0.3111 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -0.9945 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 1.8557 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 1.2335 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 0.3033 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 -2.2691 3.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 -2.1045 -2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 3.1364 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 2.5143 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2514 1.1149 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9857 3.4657 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6404 0.8035 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9768 -0.2338 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 0.9220 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 1.4473 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 -0.4651 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -2.1399 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 -0.1671 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 1.5163 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 -1.4444 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5516 -1.9740 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 -2.7234 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1936 -2.0062 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -0.8344 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 0.9074 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 1.2810 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -0.4501 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 -0.1586 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 -0.6736 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 1.6090 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 0.5017 1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -1.8457 4.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 -3.1857 2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2728 -2.4914 3.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -2.4549 -3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4073 -2.9619 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2340 -1.7450 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 3.8770 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 2.7701 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7771 1.8987 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 4.4627 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3566 1.3151 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9537 -0.6711 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > DB00708 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GGCSSNBKKAUURC-UHFFFAOYSA-N/SDF?record_type=3d > CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1 > InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3 > GGCSSNBKKAUURC-UHFFFAOYSA-N > C22H30N2O2S > 386.551 > 386.202798904 > 3 > 57 > 0.9865278686502534 > 43.99442605792116 > 1 > 0 > 0 > 1 > N-[4-(methoxymethyl)-1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl]-N-phenylpropanamide > 3.40 > 3.6051731266666662 > -4.51 > 1 > 1 > 3 > 1 > 8.864673025343079 > 32.78 > 111.41590000000004 > 8 > 1 > 1.20e-02 g/l > tetrahydrofolic acid > 1 $$$$