16225380 -OEChem-12152013143D 59 62 0 0 0 0 0 0 0999 V2000 4.7098 -1.6200 -1.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 -0.4577 1.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9096 2.1531 -0.7117 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8344 1.2345 -1.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 0.1514 0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 2.2946 1.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 -1.4904 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 -0.6273 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 -1.1931 1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8362 -0.7838 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3881 -1.3289 1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 -1.3276 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -0.5577 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2963 0.3999 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 -0.0832 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -2.4232 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4479 0.1569 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9595 1.6952 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 0.0662 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 -2.2739 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 -1.0291 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2310 -1.0875 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1502 -0.8732 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9895 3.4821 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1409 0.5501 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 1.5963 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9984 -0.1320 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9318 1.9712 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3407 0.2428 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8073 1.2943 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -2.5395 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -0.9137 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 0.4332 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 -0.1795 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 -1.8810 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 -0.1298 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1467 -1.8118 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 -1.0518 2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 -2.3784 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7909 -0.2854 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9299 -1.5832 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 0.7849 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 -3.3995 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1535 2.3238 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 1.0625 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6963 -3.1413 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5524 -1.4215 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6293 -1.8828 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1285 -0.9569 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1597 4.0861 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9413 3.9254 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9314 3.4020 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 0.6581 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7247 -0.9540 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3093 2.7886 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0239 -0.2832 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8524 1.5859 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 3.0560 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7361 2.0834 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 17 2 0 0 0 0 5 23 1 0 0 0 0 5 25 1 0 0 0 0 5 53 1 0 0 0 0 6 26 1 0 0 0 0 6 58 1 0 0 0 0 6 59 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > DB16182 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JHDZMASHNBKTPS-UHFFFAOYSA-N/SDF?record_type=3d > CN1C=C(CN2CCC(CC2)C2=CC=C(C=C2)C(=O)NC2=CC=CC=C2N)C(C)=N1 > InChI=1S/C24H29N5O/c1-17-21(15-28(2)27-17)16-29-13-11-19(12-14-29)18-7-9-20(10-8-18)24(30)26-23-6-4-3-5-22(23)25/h3-10,15,19H,11-14,16,25H2,1-2H3,(H,26,30) > JHDZMASHNBKTPS-UHFFFAOYSA-N > C24H29N5O > 403.53 > 403.237210574 > 4 > 59 > 0.9527962484632946 > 47.29114144064454 > 1 > 2 > 0 > 0 > N-(2-aminophenyl)-4-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}benzamide > 3.56 > 3.0080208620000004 > -4.45 > 0 > 1 > 4 > 1 > 15.94435369683143 > 8.302997199201023 > 76.18 > 135.1151 > 5 > 1 > 1.44e-02 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$