46836198 -OEChem-02042117423D 62 66 0 0 0 0 0 0 0999 V2000 -4.2875 -0.7098 0.6557 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5312 -1.6694 -0.6959 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7130 1.4536 -0.8024 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -1.4481 1.3888 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 -2.5421 -0.6642 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6931 -0.6662 0.3108 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 0.4180 0.4445 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 3.2865 0.8745 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5469 -0.3786 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 1.1461 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6088 -0.7478 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7540 1.8222 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9160 0.0036 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 -1.0436 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -1.2203 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 -0.9633 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6432 -2.0238 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -2.2187 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 -2.7518 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -2.5617 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 -1.8058 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 -2.0450 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0002 -3.9752 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -3.7850 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 -4.4917 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 1.4698 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 -0.7041 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 2.6557 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 1.5903 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0510 0.5245 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 2.4864 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 3.9377 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 3.5991 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 5.0505 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 4.8812 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 3.4266 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8823 -0.7298 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 1.5271 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7328 1.4256 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2425 -0.5111 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7986 -1.8274 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1567 1.5669 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6170 2.9090 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6239 -0.2328 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3722 -0.3352 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3611 -2.1302 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8533 -0.6857 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6041 1.9135 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -0.3412 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 -2.3104 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 -2.4657 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 -1.4439 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -1.0917 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 -4.1988 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -4.5550 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -5.4449 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 2.4726 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8949 0.5238 -2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 1.4894 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8087 4.1174 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 6.0493 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 5.7585 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 27 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 48 1 0 0 0 0 4 16 2 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 7 26 2 0 0 0 0 8 36 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 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 16 1 0 0 0 0 15 17 2 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > DBMET03250 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QSAJHBBRHWXBFE-UHFFFAOYSA-N/SDF?record_type=3d > O=C1C=CC(=NN1CC1=CC=CC(=C1)C1=NC=C(OCC2CCNCC2)C=N1)C1=CC(=CC=C1)C#N > InChI=1S/C28H26N6O2/c29-15-21-3-1-5-23(13-21)26-7-8-27(35)34(33-26)18-22-4-2-6-24(14-22)28-31-16-25(17-32-28)36-19-20-9-11-30-12-10-20/h1-8,13-14,16-17,20,30H,9-12,18-19H2 > QSAJHBBRHWXBFE-UHFFFAOYSA-N > C28H26N6O2 > 478.556 > 478.211724101 > 7 > 62 > 0.9995660952760737 > 52.374130869243835 > 1 > 1 > 0 > 0 > 3-{6-oxo-1-[(3-{5-[(piperidin-4-yl)methoxy]pyrimidin-2-yl}phenyl)methyl]-1,6-dihydropyridazin-3-yl}benzonitrile > 3.588065660333333 > 1 > 1 > 5 > 1 > 10.348907999065135 > 103.5 > 149.44729999999998 > 7 > 1 > N-demethyldiltiazem > 0 $$$$