5496862 -OEChem-10051720523D 57 59 0 1 0 0 0 0 0999 V2000 -0.1267 4.3097 1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 3.0561 -1.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 2.9410 0.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1232 -0.2727 -0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5377 -4.6539 -0.7676 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9098 -3.6940 0.8955 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 2.1906 0.5913 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6169 3.4771 -0.0128 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3471 1.6228 -0.2744 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0298 1.2798 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5786 3.0535 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 1.7726 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 0.2345 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 -0.2506 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 0.0858 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 1.0772 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 2.5952 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -0.1241 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 -0.6159 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -1.6644 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7568 -2.1978 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -0.8723 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7685 -0.2035 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -2.2621 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1041 -3.5899 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 -0.9246 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 -2.9833 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9431 -2.3146 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 -1.0720 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 2.3702 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 4.0881 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9746 1.4888 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2645 2.8454 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 3.7898 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 -0.5107 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 0.2414 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 0.4192 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0202 -0.2449 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 -0.2920 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 1.4755 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 4.5701 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -1.5293 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -2.3470 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5847 -1.6679 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6487 -2.2279 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5946 -1.5273 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4589 3.6842 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 0.8799 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 -2.8289 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7355 -4.0663 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8264 -2.9364 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7300 -5.6077 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 -4.5266 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0431 -4.6884 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5280 -1.6020 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2322 -1.7493 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1329 -0.3906 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 41 1 0 0 0 0 2 17 1 0 0 0 0 2 47 1 0 0 0 0 3 17 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 25 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 6 25 2 0 0 0 0 6 54 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > DB06866 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NMOUMGFCBOWPAB-RZUBCFFCSA-N/SDF?record_type=3d > [H][C@](CCCCC(N)=N)(C(O)=O)[C@@]1([H])C2=C(C[C@]1([H])O)C=C(C=C2)C1=CC(OC)=CC=C1 > InChI=1S/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1 > NMOUMGFCBOWPAB-RZUBCFFCSA-N > C23H28N2O4 > 396.4794 > 396.204907394 > 6 > 57 > 0.0038487008234226517 > 44.84392179327444 > 1 > 4 > 0 > 1 > (2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid > 2.34 > 1.1919820548012152 > -4.57 > 1 > 0 > 3 > 0 > 14.7331667746436 > 4.203067322009095 > 12.874599015927574 > 116.63000000000001 > 122.0063 > 9 > 1 > 1.06e-02 g/l > biotin > 0 $$$$