60813 -OEChem-10051720453D 43 45 0 0 0 0 0 0 0999 V2000 -8.5796 1.1333 1.3783 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 -0.8660 -0.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 -0.1631 0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3739 0.2086 -0.5011 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2174 1.4748 -0.0395 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7790 -0.8611 0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1089 -0.8153 -0.9445 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 0.5444 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 -1.6598 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 -1.0077 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 0.7123 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -1.5650 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 -0.2455 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 -0.3984 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 0.3334 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 0.1607 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0176 1.0519 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 1.7513 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0818 -0.5131 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2870 0.5420 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2857 -0.6071 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5243 0.7892 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 0.9561 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 1.1673 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -2.7148 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 -1.3242 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -0.6515 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 -2.0680 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 0.4726 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 1.7699 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 -2.1036 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 -2.0608 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 0.8293 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 -0.6077 -1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 -0.0087 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 -1.4622 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 -0.0608 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7587 1.4045 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 1.9201 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7885 2.8028 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7840 -1.3377 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0908 -1.3043 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5760 1.0395 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 16 1 0 0 0 0 5 18 2 0 0 0 0 6 16 2 0 0 0 0 6 19 1 0 0 0 0 7 21 2 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > DB04970 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AHCPKWJUALHOPH-UHFFFAOYSA-N/SDF?record_type=3d > ClC1=CN(CCCCN2CCN(CC2)C2=NC=CC=N2)N=C1 > InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2 > AHCPKWJUALHOPH-UHFFFAOYSA-N > C15H21ClN6 > 320.82 > 320.151622409 > 5 > 43 > 0.8472664832218975 > 34.99238304309558 > 1 > 0 > 0 > 1 > 2-{4-[4-(4-chloro-1H-pyrazol-1-yl)butyl]piperazin-1-yl}pyrimidine > 2.64 > 2.0946329323333335 > -2.41 > 1 > 1 > 3 > 1 > 7.743687133469419 > 50.08 > 100.45419999999999 > 6 > 1 > 1.25e+00 g/l > tetrahydrofolic acid > 0 $$$$