42627562 -OEChem-10051721153D 45 48 0 0 0 0 0 0 0999 V2000 6.8766 -2.0549 1.2926 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 0.7502 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 1.9634 0.8002 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.6641 1.5379 0.7022 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 -2.0805 -0.1682 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6579 0.1410 0.6695 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 1.2701 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 2.0966 -1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 -0.1244 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 2.1160 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -0.0908 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.1750 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 0.3675 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9034 0.5376 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 -0.6947 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 0.9967 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 -1.0109 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 -0.8118 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -1.9438 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 0.2477 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 -1.7601 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9763 1.2810 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6380 -1.1308 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 -2.7781 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.6713 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 3.1276 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 -0.6920 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 -0.6959 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 2.7143 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 2.6064 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 -1.1200 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 0.3059 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 2.1752 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 0.7202 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 1.3843 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 2.1987 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2036 2.8472 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5396 2.0712 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -1.5149 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -2.2169 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3007 0.7517 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 -2.8330 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 2.1030 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1758 -2.4454 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 -3.8036 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 7 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 14 2 0 0 0 0 4 22 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 5 44 1 0 0 0 0 6 18 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 19 24 2 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 24 45 1 0 0 0 0 M CHG 1 3 1 M END > DB08150 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RZIDZIGAXXNODG-UHFFFAOYSA-O/SDF?record_type=3d > [NH3+]C1(CC2=CC=C(Cl)C=C2)CCN(CC1)C1=C2C=CNC2=NC=N1 > InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1 > RZIDZIGAXXNODG-UHFFFAOYSA-O > C18H21ClN5 > 342.846 > 342.148548404 > 3 > 45 > 1.7372228556714584 > 36.96087479338802 > 1 > 2 > 1 > 1 > 4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-aminium > 0.07 > 2.9705864009999985 > -4.72 > 0 > 2 > 4 > 2 > 13.590270146422252 > 9.849636382853449 > 72.45 > 109.24010000000001 > 3 > 1 > 7.15e-03 g/l > biotin > 0 $$$$