24861080 -OEChem-10051720593D 41 44 0 0 0 0 0 0 0999 V2000 -3.9576 0.5101 -2.5376 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 -0.2686 1.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 1.9794 2.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 3.6525 -1.3403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 -1.2768 -0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2569 -2.1706 0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 -1.7035 -0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -3.9748 -0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 2.2015 -2.1159 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 0.4756 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 0.0422 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 1.7593 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 0.9553 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9535 2.6805 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 0.6909 2.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 2.2669 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 -2.1862 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -0.8778 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 -2.6395 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -3.5311 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 0.1511 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 1.4321 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9331 -0.6256 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 1.6842 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 0.6554 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 -4.3878 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 2.5052 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 -1.5807 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 3.6908 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 0.2957 3.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 0.8204 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 2.9769 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 -2.9115 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -3.9050 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -0.0852 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 -1.4184 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 2.6737 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 0.8516 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 -5.4625 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 1.3044 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 2.9328 -2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 27 2 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 33 1 0 0 0 0 7 17 2 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 20 26 2 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > DB07256 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZVQZIVCQLFGXFZ-UHFFFAOYSA-N/SDF?record_type=3d > NC(=O)C1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1 > InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24) > ZVQZIVCQLFGXFZ-UHFFFAOYSA-N > C18H14ClN5O3 > 383.788 > 383.078517046 > 7 > 41 > 0.019341026115936424 > 36.93978950591287 > 1 > 3 > 0 > 1 > 3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide > 3.26 > 3.2807489970000003 > -4.11 > 0 > 0 > 4 > 0 > 14.138242500444491 > 12.765099322571198 > 4.295120490491637 > 111.39000000000001 > 99.6043 > 5 > 1 > 2.97e-02 g/l > biotin > 0 $$$$