10517 -OEChem-10051720513D 57 58 0 1 0 0 0 0 0999 V2000 -1.2505 -1.8431 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -3.8768 -0.8398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 0.1862 -0.8795 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 0.2905 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 0.9551 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 -1.1487 -0.7866 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0301 0.3105 -1.9733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2876 1.2090 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8359 0.0498 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 -1.1708 -2.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6639 1.1620 -3.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 0.7824 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 1.0382 1.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 2.3741 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -1.1331 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 -0.3535 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 1.5049 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1978 -0.5085 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 1.6029 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 0.8229 3.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 3.1948 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -1.3484 2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -3.1066 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 2.8090 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 -0.3703 3.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9105 -3.4326 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 1.0319 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9721 1.9853 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 -1.7535 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -0.6801 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 -2.1850 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 -0.7976 -2.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 1.2113 -3.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 2.2033 -2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 0.7381 -3.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0519 -0.1230 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 1.9896 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 2.7652 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 -1.9319 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 -0.5376 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -0.6801 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 0.7038 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 2.1066 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 2.1224 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 1.3611 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 -0.7949 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 -1.4435 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 0.0889 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9828 1.3077 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 1.5879 3.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 4.1329 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 -2.2738 2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 3.4486 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 -0.5363 4.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 -4.4542 0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 -3.3667 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 -2.7480 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 23 1 0 0 0 0 2 23 2 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 19 1 0 0 0 0 12 36 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 21 2 0 0 0 0 14 38 1 0 0 0 0 15 22 2 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > DB01433 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XBMIVRRWGCYBTQ-UHFFFAOYSA-N/SDF?record_type=3d > CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 > InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3 > XBMIVRRWGCYBTQ-UHFFFAOYSA-N > C23H31NO2 > 353.4977 > 353.235479241 > 2 > 57 > 0.998651272573234 > 40.8240827881924 > 1 > 0 > 0 > 1 > 6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate > 4.78 > 4.884769339999999 > -5.30 > 0 > 1 > 2 > 1 > 9.869489670661055 > 29.54 > 117.85760000000002 > 9 > 1 > 1.79e-03 g/l > biotin > 1 $$$$