46700756 -OEChem-10051722393D 46 48 0 0 0 0 0 0 0999 V2000 3.1227 1.3693 -0.8665 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 -3.1655 0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 -0.4547 -1.2193 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -0.3618 -1.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 -0.6322 0.9919 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 5.7113 0.6042 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 -0.5197 1.6007 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 0.0759 -1.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2579 0.3796 -0.8991 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 -0.8966 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 -0.7493 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 0.1697 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 -2.1051 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 2.5124 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 3.5229 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 -0.8562 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0475 0.0275 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 -0.6081 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8122 -2.2473 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 4.7721 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 -1.1811 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3019 -0.4245 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 -4.0757 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6127 -0.1319 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5184 -0.3120 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8292 -0.0194 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1672 0.2004 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3983 2.9479 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 2.2388 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 3.7853 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 3.0503 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 -1.0810 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 0.8451 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -0.3049 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 -3.1855 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 5.2561 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 4.5034 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7040 -1.2926 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -0.8362 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 6.5610 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 5.9910 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 -4.8321 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 -4.5760 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -3.5626 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 -0.0423 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2721 -0.3912 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 34 1 0 0 0 0 4 18 2 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 5 39 1 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 22 2 0 0 0 0 7 25 1 0 0 0 0 8 24 2 0 0 0 0 8 26 1 0 0 0 0 9 27 3 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB12008 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DOTGPNHGTYJDEP-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=CC(OCCCN)=C1C1=CC(NC2=CN=C(C=N2)C#N)=NN1 > InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) > DOTGPNHGTYJDEP-UHFFFAOYSA-N > C18H19N7O2 > 365.397 > 365.16002288 > 8 > 46 > 37.99306509349654 > 1 > 3 > 0 > 1 > 5-({5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl}amino)pyrazine-2-carbonitrile > 1.77 > 0.7312583524060664 > -3.87 > 1 > 3 > 1 > 15.86690923871916 > 10.023891559453492 > 9.84899842240981 > 134.76 > 100.64969999999998 > 8 > 1 > 4.96e-02 g/l > 5-({5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl}amino)pyrazine-2-carbonitrile > 0 $$$$