68525 -OEChem-10051720043D 21 21 0 0 0 0 0 0 0999 V2000 0.9814 -0.5277 -0.1589 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 -0.2525 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 0.4984 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 1.0684 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 -1.3009 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 1.3409 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 -1.0285 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 0.2924 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -0.1406 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3032 0.0501 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 -1.5046 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 1.1142 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 1.1532 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 1.9142 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 -2.3346 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 2.3692 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3952 -1.8447 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 0.5046 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 -0.7836 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 -0.4361 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 0.6877 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > DB02870 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LQFLWKPCQITJIH-UHFFFAOYSA-N/SDF?record_type=3d > C=CCNC1=CC=CC=C1 > InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2 > LQFLWKPCQITJIH-UHFFFAOYSA-N > C9H11N > 133.1903 > 133.089149357 > 1 > 21 > 0.003469241558721051 > 15.659716687978978 > 1 > 1 > 0 > 0 > N-(prop-2-en-1-yl)aniline > 2.55 > 2.1772737666666666 > -1.26 > 0 > 0 > 1 > 0 > 4.541743832278787 > 12.03 > 45.414500000000004 > 3 > 1 > 7.31e+00 g/l > biotin > 1 $$$$