58096483 -OEChem-07041816293D 61 64 0 0 0 0 0 0 0999 V2000 7.6015 -2.1169 -0.6322 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.7015 -1.2913 -0.5215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 -0.4852 -1.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9941 -0.6264 1.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8289 -2.8591 -0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 -0.3495 0.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 0.0975 0.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7336 -0.6751 0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 0.0827 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8609 -1.2110 1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 0.8694 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 -0.4668 1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -1.0527 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 -0.0519 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 -0.7664 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1241 0.4071 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 0.2212 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0946 -0.5281 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5044 1.6875 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6393 1.4582 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5790 0.0555 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8869 2.1755 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1000 1.3336 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 0.1550 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3716 -0.5838 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9897 -0.0688 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5116 2.1931 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4454 -0.1832 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8552 2.0324 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3265 1.5420 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5930 -2.0912 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8257 1.0971 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -0.7831 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 0.7335 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3963 -1.5299 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0978 -2.1180 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 1.0924 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 1.8259 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9469 0.3413 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8419 -1.1666 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 -1.7552 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 -1.6510 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 0.5928 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 0.6025 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 -1.3938 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 -1.4501 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 0.8899 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6357 0.8119 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7640 2.4285 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8337 2.3609 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9701 3.1443 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2285 1.2469 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0001 1.8076 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2709 -1.6651 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5537 3.2783 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 2.1516 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1514 3.0287 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3476 -2.3746 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 -2.3282 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8737 1.3835 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6512 -2.5268 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 28 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 26 2 0 0 0 0 5 31 1 0 0 0 0 5 61 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 28 1 0 0 0 0 19 29 2 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 30 1 0 0 0 0 25 54 1 0 0 0 0 27 30 2 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 56 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > DBMET02124 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RDYWTOWUSVAZGN-UHFFFAOYSA-N/SDF?record_type=3d > OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=C(Cl)C(Cl)=CC=C3)C=C12 > InChI=1S/C24H29Cl2N3O3/c25-20-4-3-5-21(24(20)26)28-13-11-27(12-14-28)10-1-2-15-32-19-8-6-18-7-9-23(31)29(17-30)22(18)16-19/h3-6,8,16,30H,1-2,7,9-15,17H2 > RDYWTOWUSVAZGN-UHFFFAOYSA-N > C24H29Cl2N3O3 > 478.41 > 477.1585972 > 5 > 61 > 51.88336333758211 > 1 > 1 > 0 > 1 > 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1-(hydroxymethyl)-1,2,3,4-tetrahydroquinolin-2-one > 4.29 > 4.185308658333332 > -4.30 > 1 > 4 > 1 > 13.862982308133436 > 7.460079639483129 > 56.25 > 128.5541 > 8 > 1 > 2.38e-02 g/l > 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1-(hydroxymethyl)-3,4-dihydroquinolin-2-one > 0 $$$$