46937152 -OEChem-10051721213D 48 52 0 1 0 0 0 0 0999 V2000 -2.5500 4.9316 0.9999 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 -0.2975 -0.7909 N 0 0 3 0 0 0 0 0 0 0 0 0 1.0922 -0.7643 -0.4865 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 1.1311 -1.9582 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 0.8844 -0.5781 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -0.6572 1.2584 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -1.9449 1.6678 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1818 0.6372 0.8201 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6547 -1.3299 -0.2255 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9902 -1.9226 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9404 1.0037 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -0.5486 -1.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0458 -2.3457 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 1.2898 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 -3.2407 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 -4.2374 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 -1.0363 2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 -3.6526 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 0.3055 2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 -0.1613 -1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 2.0771 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 2.6206 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2661 3.3865 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 3.6574 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 0.7755 -2.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 -0.4075 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 0.5472 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 -0.9690 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 0.2680 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 -0.8790 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 -1.6137 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -0.0498 -2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 -1.9899 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -3.6460 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 -5.0277 0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -4.7040 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 -1.5336 3.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -4.3285 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 0.7539 3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 1.9055 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2528 2.8552 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3677 4.1852 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 1.2795 -3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 4.9357 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -1.9029 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 -2.3408 2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 0.2015 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6593 1.3331 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 44 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 20 1 0 0 0 0 3 26 2 0 0 0 0 4 25 1 0 0 0 0 4 27 2 0 0 0 0 5 27 1 0 0 0 0 5 29 2 0 0 0 0 6 28 2 0 0 0 0 6 29 1 0 0 0 0 7 28 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 29 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 20 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 2 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END > DB08448 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PCBWLKUEKANDCL-INIZCTEOSA-N/SDF?record_type=3d > [H][C@]12C=CCC=C1C=CC1=CC(O)=CC=C1N2CC1=NC2=C(N)N=C(N)N=C2N=C1 > InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1 > PCBWLKUEKANDCL-INIZCTEOSA-N > C21H19N7O > 385.4219 > 385.165108265 > 8 > 48 > -0.0005952287966000497 > 39.74646966124125 > 1 > 3 > 0 > 1 > (1S)-2-[(2,4-diaminopteridin-6-yl)methyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7,9,11,14-hexaen-6-ol > 2.44 > 2.327464993 > -3.31 > 0 > 0 > 5 > 0 > 15.865532529840856 > 10.158068189841767 > 1.8102801507410684 > 127.07 > 117.42469999999999 > 2 > 1 > 1.88e-01 g/l > biotin > 0 $$$$