155435 -OEChem-12152013043D 65 69 0 1 0 0 0 0 0999 V2000 -2.8685 -1.9795 0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 -1.1150 -1.4535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2138 -4.3102 -0.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 5.9334 0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3268 -0.7002 0.4705 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8223 -1.1852 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3667 -0.7922 1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0396 -0.3822 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6017 0.0240 1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1466 -0.4021 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1357 -1.4467 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 -1.2498 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1892 0.0283 -1.1793 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7242 1.0181 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 0.7611 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -0.5045 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4296 -0.5674 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 -1.4216 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 2.2987 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -1.4956 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7068 -1.2094 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 -0.2919 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 1.7232 1.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 -1.7061 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5025 -0.7886 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.0146 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 -2.6715 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 3.3386 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 2.4718 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0592 -2.2660 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6338 -3.0940 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7499 4.5619 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 3.6951 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 4.7401 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0790 -2.2515 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0836 -1.0587 -1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9821 -0.4003 2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6555 -1.8376 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7429 0.6558 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4185 -0.7914 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3434 1.0902 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3780 -0.0968 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9638 0.2616 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5629 -1.4142 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3464 -2.5178 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7832 -1.0963 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2611 -1.6497 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -0.1746 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 0.5493 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -1.3877 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1528 0.2525 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8904 2.7024 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 1.9057 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 1.3215 2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -2.2555 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 -0.6257 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8334 -0.4010 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 -3.3184 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2413 3.2143 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 1.6739 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8567 -2.5774 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 5.3680 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 3.8284 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9033 -4.4364 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 6.5397 -0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 31 1 0 0 0 0 3 64 1 0 0 0 0 4 34 1 0 0 0 0 4 65 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 26 57 1 0 0 0 0 27 31 2 0 0 0 0 27 58 1 0 0 0 0 28 32 1 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 M END > DB16080 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DUYNJNWVGIWJRI-LJAQVGFWSA-N/SDF?record_type=3d > CC1=C([C@@H](OC2=C1C=CC(O)=C2)C1=CC=C(OCCN2CCCCC2)C=C1)C1=CC=C(O)C=C1 > InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3/t29-/m0/s1 > DUYNJNWVGIWJRI-LJAQVGFWSA-N > C29H31NO4 > 457.57 > 457.225308482 > 5 > 65 > 0.9504433105135769 > 51.46570399887131 > 1 > 2 > 0 > 0 > (2S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2H-chromen-7-ol > 6.12 > 4.905839928579809 > -5.05 > 1 > 1 > 5 > 1 > 9.354685193122158 > 8.391979329851479 > 8.872945189177598 > 62.16 > 134.92229999999998 > 6 > 1 > 4.05e-03 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 $$$$