46944259 -OEChem-10051722573D 49 52 0 1 0 0 0 0 0999 V2000 2.1661 2.3794 -2.5365 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 0.9048 1.8871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -0.6131 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5130 1.0102 -1.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 -4.4094 -0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 -3.7047 0.0153 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7234 0.9833 0.5645 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 1.8821 0.5762 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 4.2293 0.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 -2.3322 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 0.3719 -0.9043 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1002 -3.6449 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 -1.6110 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7525 -2.4414 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 -1.2890 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 1.7249 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 -3.9876 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 -2.9380 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 0.3453 -1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -1.3376 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9302 -0.2516 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0107 -1.3965 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0913 1.4329 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 -0.3090 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 2.6751 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0759 2.0254 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 1.1218 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6109 1.9981 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 3.9011 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8091 3.2804 1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 0.1077 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 -0.2574 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 -5.0188 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -3.1666 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 -5.4171 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 -0.6482 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1301 1.0812 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9983 0.5479 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -0.3494 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 -2.3724 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6958 0.5704 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1443 2.1830 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9944 -1.1392 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6672 1.6105 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6599 2.2927 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0275 2.8710 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 4.6859 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1744 3.5775 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8565 1.4087 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 28 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 35 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 27 2 0 0 0 0 9 29 2 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 32 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 22 40 1 0 0 0 0 23 28 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > DB13022 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GKJCVYLDJWTWQU-CXLRFSCWSA-N/SDF?record_type=3d > C[C@@H](OC1=CC=C2NN=C(\C=C\C3=CN(CCO)N=C3)C2=C1)C1=C(Cl)C=NC=C1Cl > InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1 > GKJCVYLDJWTWQU-CXLRFSCWSA-N > C21H19Cl2N5O2 > 444.32 > 443.0915803 > 5 > 49 > 45.10102494124338 > 1 > 2 > 0 > 1 > 2-{4-[(E)-2-{5-[(1R)-1-(3,5-dichloropyridin-4-yl)ethoxy]-1H-indazol-3-yl}ethenyl]-1H-pyrazol-1-yl}ethan-1-ol > 4.20 > 3.581361679333333 > -5.05 > 1 > 4 > 0 > 15.422828082897006 > 14.129071502901834 > 2.455577308257867 > 88.85000000000001 > 129.2238 > 7 > 1 > 3.92e-03 g/l > 2-{4-[(E)-2-{5-[(1R)-1-(3,5-dichloropyridin-4-yl)ethoxy]-1H-indazol-3-yl}ethenyl]pyrazol-1-yl}ethanol > 0 $$$$