9869929 -OEChem-02262109353D 60 63 0 1 0 0 0 0 0999 V2000 5.0162 -1.8163 2.3702 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5774 1.4216 0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 3.5436 0.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6028 -2.6935 -0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7508 -0.9727 -0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4646 -0.6094 0.1225 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9882 1.1975 -0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -0.1986 0.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 2.3625 -1.2098 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 1.8262 -1.1387 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8534 3.1915 0.7059 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1371 -0.6475 -0.4022 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7467 -2.0221 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0059 -2.9613 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5854 -2.4034 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8543 0.0335 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -0.0902 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 0.2802 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 1.6254 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 2.0314 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -1.5701 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 2.5855 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 -1.8667 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -1.7246 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 -2.2840 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 3.2125 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 -2.0001 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3598 -2.5591 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2941 -2.4173 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 2.7100 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 -3.1129 -1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 1.3963 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 2.7196 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 1.8122 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1764 -0.0216 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8320 -2.0627 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5221 -2.2961 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0437 -4.0045 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4350 -2.9040 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0946 -2.5884 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 -2.8679 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9391 -0.0836 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5348 -0.3569 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0473 1.8343 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 3.0679 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 0.4904 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 -2.2370 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -1.8155 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 1.5518 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 -1.3962 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 -2.3955 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 3.2054 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 4.2403 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 -2.8767 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 -2.3285 -2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 -3.2887 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 -4.0644 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 0.6860 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9743 3.1038 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6401 1.4520 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 44 1 0 0 0 0 3 22 2 0 0 0 0 4 29 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 6 18 2 0 0 0 0 7 17 2 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 8 46 1 0 0 0 0 9 22 1 0 0 0 0 9 26 1 0 0 0 0 9 49 1 0 0 0 0 10 30 2 0 0 0 0 10 32 1 0 0 0 0 11 30 1 0 0 0 0 11 33 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 30 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > DB06237 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WEAJZXNPAWBCOA-INIZCTEOSA-N/SDF?record_type=3d > COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N2CCC[C@H]2CO)C(=O)NCC2=NC=CC=N2)C=C1 > InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1 > WEAJZXNPAWBCOA-INIZCTEOSA-N > C23H26ClN7O3 > 483.951 > 483.17856544 > 9 > 60 > 0.2557694356847136 > 50.873152995288535 > 1 > 3 > 0 > 0 > 4-{[(3-chloro-4-methoxyphenyl)methyl]amino}-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(pyrimidin-2-yl)methyl]pyrimidine-5-carboxamide > 2.7788129103333343 > 1 > 0 > 4 > 0 > 15.094698081760097 > 12.348685525511154 > 5.549894656151098 > 125.39000000000001 > 131.75099999999998 > 9 > 1 > N-demethyldiltiazem > 0 $$$$