6102691 -OEChem-02082014493D 31 33 0 0 0 0 0 0 0999 V2000 -4.6792 -2.0456 -0.8089 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8077 -0.9989 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0709 0.1113 0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 3.6894 -0.4028 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 -1.0363 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 0.1639 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3319 0.1887 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -1.0317 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 0.1500 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 1.3825 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2058 1.3685 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 -2.2299 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 0.1843 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -0.9613 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 1.2479 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 -1.0107 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 -2.2156 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 -0.9748 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0123 1.2345 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7105 0.1233 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 2.6604 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -1.9823 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 2.3111 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 -3.1837 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 1.1041 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 -1.8263 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 2.1218 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 -3.1533 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5495 2.0895 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 -1.9110 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3797 -0.7357 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 20 1 0 0 0 0 3 31 1 0 0 0 0 4 21 3 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 22 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 23 1 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 M END > DB06875 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NSSOSHDCWCMNDM-UHFFFAOYSA-N/SDF?record_type=3d > OC1=CC=C2C=C(C=C(C#N)C2=C1)C1=CC=C(O)C(F)=C1 > InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H > NSSOSHDCWCMNDM-UHFFFAOYSA-N > C17H10FNO2 > 279.2652 > 279.069556774 > 3 > 31 > -0.13324037688134296 > 28.231239186557595 > 1 > 2 > 0 > 1 > 3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile > 4.24 > 4.001615415999999 > -4.71 > 0 > 0 > 3 > 0 > 8.665311836336922 > 7.928190042945662 > -6.21960360624078 > 64.25 > 77.54420000000002 > 1 > 1 > 5.46e-03 g/l > 11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide > 0 $$$$