59634741 -OEChem-12152013163D 58 62 0 0 0 0 0 0 0999 V2000 -4.2325 0.9070 1.1190 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 3.7859 -1.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6076 0.5310 0.8487 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 1.5465 2.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 -0.4785 0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 1.7505 -0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 1.8437 -0.1989 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -1.1961 -0.9999 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7345 -1.6898 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0377 -2.1806 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4177 -3.0116 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 -1.6634 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -0.6937 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9713 0.7020 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 0.5276 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2703 1.9486 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 2.7294 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 2.5010 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 2.9386 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 1.8464 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 2.7213 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 1.6291 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 2.0666 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 -0.5669 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -1.4539 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 -2.6119 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 -0.8028 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 -2.8492 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 -1.9451 1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -3.5053 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8243 -3.2424 -2.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5616 -2.0839 -2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3439 -0.8939 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2226 -2.5329 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8326 -1.6868 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4691 -3.0783 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8580 -3.9213 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 -2.5678 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 -1.7286 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 -1.5562 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 -0.9078 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6939 0.5544 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0499 0.8888 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6451 0.6755 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 0.3582 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 2.8087 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 2.1832 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 3.4545 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 1.5000 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 3.0969 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 1.1156 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1242 1.7145 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 -0.1120 2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 -3.7401 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -2.1312 2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -4.4113 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9927 -3.9221 -2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3307 -1.8254 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 23 1 0 0 0 0 7 52 1 0 0 0 0 8 25 1 0 0 0 0 8 32 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 11 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 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > DB16236 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XAYGBKHKBBXDAK-UHFFFAOYSA-N/SDF?record_type=3d > O=C(N1CCN(CC2CC2)CC1)C1=CC=C(NS(=O)(=O)C2=CC=CC3=C2N=CC=C3)C=C1 > InChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2 > XAYGBKHKBBXDAK-UHFFFAOYSA-N > C24H26N4O3S > 450.56 > 450.172561887 > 5 > 58 > 0.1970175875836172 > 46.21254515064885 > 1 > 1 > 0 > 1 > N-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl}quinoline-8-sulfonamide > 3.08 > 1.6189312545914591 > -4.14 > 0 > 0 > 5 > 0 > 6.790908587684546 > 7.6442981179509255 > 82.61 > 123.67540000000001 > 5 > 1 > 3.29e-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 $$$$