61791 -OEChem-10051719363D 69 73 0 0 0 0 0 0 0999 V2000 -3.3644 1.7154 -0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6663 1.8491 -0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -0.5890 -0.5034 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -0.5049 0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5444 0.8402 -0.1314 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 -2.8174 1.3348 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 -1.0105 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 -0.2299 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 -0.9621 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -0.6938 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 -1.4007 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -0.9872 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.0522 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7979 -1.2584 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3163 -0.3728 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0934 0.8077 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 -0.4531 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 0.5619 1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8615 -0.2389 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 -2.5770 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1803 -0.9613 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4487 1.8965 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4494 -1.7517 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1100 -3.0942 1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2607 -2.2937 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 1.5736 1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 0.9860 -1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 0.3176 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -1.3531 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8209 3.1811 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 2.4137 2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 1.1063 -3.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1809 1.1576 2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8807 -1.2326 -3.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8881 4.2255 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 2.2057 2.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8236 -0.0030 -3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -2.0570 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 0.8464 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 -0.3579 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 0.0482 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3451 -1.6114 -2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -0.0385 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 -1.7212 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 -2.4665 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0803 -1.2875 -2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2597 -0.9125 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 -2.0327 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 0.9782 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 -0.1347 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 -3.2122 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0889 -0.3760 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1999 -4.1255 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2280 -2.7167 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3935 1.7892 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 1.8602 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9728 -0.4911 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4573 -2.3290 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 3.5370 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 2.9978 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 3.2310 3.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 2.0639 -3.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2452 0.9963 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3077 -2.0959 -3.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6187 3.9041 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4292 4.4485 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4362 5.1580 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1023 2.8601 3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2062 0.0908 -4.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 6 23 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 15 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 17 21 2 0 0 0 0 18 26 2 0 0 0 0 18 28 1 0 0 0 0 19 27 2 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 22 30 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 55 1 0 0 0 0 27 32 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 58 1 0 0 0 0 30 35 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 62 1 0 0 0 0 33 36 1 0 0 0 0 33 63 1 0 0 0 0 34 37 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > DB01459 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FLKWNFFCSSJANB-UHFFFAOYSA-N/SDF?record_type=3d > CCC(=O)N1C(=O)N(C2CCN(CCC(C#N)(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C12 > InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3 > FLKWNFFCSSJANB-UHFFFAOYSA-N > C31H32N4O2 > 492.6114 > 492.252526288 > 4 > 69 > 0.9543386944587716 > 55.57554964340676 > 1 > 0 > 0 > 0 > 4-[4-(2-oxo-3-propanoyl-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2,2-diphenylbutanenitrile > 4.35 > 4.794030338333334 > -4.87 > 1 > 1 > 5 > 1 > 8.320154204728038 > 67.65 > 155.25199999999998 > 7 > 1 > 6.70e-03 g/l > biotin > 0 $$$$