91826737 -OEChem-09082316133D 71 76 0 0 0 0 0 0 0999 V2000 -2.2289 4.2963 -0.5189 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 -0.4441 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 -7.7704 0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -7.1750 -1.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 1.0334 0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 1.0696 0.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 3.3414 -0.3642 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1817 -1.6536 0.6765 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 1.5513 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6882 0.6100 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 1.7176 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1278 1.0794 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0899 2.1851 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8609 0.8683 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8192 1.9334 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8544 1.2571 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 0.2734 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 1.3732 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 0.9850 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 2.1096 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -0.2512 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 1.9966 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -0.3680 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 0.7579 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 3.1925 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 0.6247 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1774 3.0593 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 1.8205 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 -2.9489 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9816 4.1850 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1628 1.7075 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3712 4.0681 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9603 2.8320 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -3.1782 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 -4.0051 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 -4.4636 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 -5.2906 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -5.5199 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -6.8597 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 2.5384 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 0.5712 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6928 -0.4122 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 0.7723 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1879 2.4774 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 2.0312 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6684 0.3553 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6039 2.2337 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0893 3.2016 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 0.1582 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 1.8266 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 2.0412 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 2.9343 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8582 1.6585 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9819 0.2784 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 0.2527 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -0.7620 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 0.4605 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 2.1111 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 -1.1068 0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 4.1859 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 3.3730 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0473 -1.6386 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5494 5.1611 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6490 0.7562 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9946 4.9419 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0424 2.7437 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -2.3808 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 -3.8385 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 -4.6226 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 -6.0836 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 -8.6703 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 26 2 0 0 0 0 3 39 1 0 0 0 0 3 71 1 0 0 0 0 4 39 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 8 23 1 0 0 0 0 8 29 1 0 0 0 0 8 62 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 16 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 17 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 18 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 59 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 36 1 0 0 0 0 34 67 1 0 0 0 0 35 37 2 0 0 0 0 35 68 1 0 0 0 0 36 38 2 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 M END > DB18052 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YLGUWQFLCMWHDK-UHFFFAOYSA-N/SDF?record_type=3d > NC1=C(C=C(NC2=CC=C(C=C2)C(O)=O)C2=C1C(=O)C1=CC=CC=C1C2=O)N1CCN(CC1)C1CCCCC1 > InChI=1S/C31H32N4O4/c32-28-25(35-16-14-34(15-17-35)21-6-2-1-3-7-21)18-24(33-20-12-10-19(11-13-20)31(38)39)26-27(28)30(37)23-9-5-4-8-22(23)29(26)36/h4-5,8-13,18,21,33H,1-3,6-7,14-17,32H2,(H,38,39) > YLGUWQFLCMWHDK-UHFFFAOYSA-N > C31H32N4O4 > 524.621 > 524.242355526 > 8 > 71 > 2.0142182434410154 > 58.43826495557818 > 1 > 3 > 0 > 0 > 4-{[4-amino-3-(4-cyclohexylpiperazin-1-yl)-9,10-dioxo-9,10-dihydroanthracen-1-yl]amino}benzoic acid > 4.162036186960519 > 0 > 0 > 6 > 0 > 19.503230034184195 > 4.647878975831795 > 9.37864743593515 > 115.96999999999997 > 153.08669999999995 > 5 > 0 > 4-{[4-amino-3-(4-cyclohexylpiperazin-1-yl)-9,10-dioxoanthracen-1-yl]amino}benzoic acid > 0 $$$$