36811 -OEChem-10051719243D 45 46 0 1 0 0 0 0 0999 V2000 3.4014 -2.9595 0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 -3.5155 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 -2.3168 -0.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0725 3.0340 0.3742 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 3.2482 -0.5768 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8221 1.9521 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 1.3587 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 1.9697 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 4.3633 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 1.7395 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 0.0560 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 0.6530 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5214 0.0741 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 -1.1384 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7801 -0.6620 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 0.9873 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1915 -1.1312 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 -2.3436 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 -1.6668 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -2.3401 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 -0.0174 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 -1.3446 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 3.5683 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 2.1781 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 1.1955 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 2.0724 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 1.1976 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 3.8972 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.0128 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 2.2143 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 4.1683 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 5.3160 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7945 4.4975 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 1.4757 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 2.6671 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0641 1.0105 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -1.1512 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -0.9093 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3064 2.0176 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2483 -1.1147 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 -3.2820 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 0.2475 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -2.9922 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 -3.3254 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2926 -1.9087 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 43 1 0 0 0 0 2 20 1 0 0 0 0 2 44 1 0 0 0 0 3 22 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 21 2 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 M END > DB00841 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JRWZLRBJNMZMFE-UHFFFAOYSA-N/SDF?record_type=3d > CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1 > InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 > JRWZLRBJNMZMFE-UHFFFAOYSA-N > C18H23NO3 > 301.3801 > 301.167793607 > 4 > 45 > 0.9939973574895314 > 34.43896019718561 > 1 > 4 > 0 > 1 > 4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol > 2.97 > 2.6162551920474786 > -4.34 > 0 > 1 > 2 > 1 > 10.793444335484486 > 10.141794136413223 > 9.27034282848593 > 72.72 > 88.39110000000001 > 7 > 1 > 1.37e-02 g/l > tetrahydrofolic acid > 0 $$$$