44141860 -OEChem-10051720513D 59 61 0 1 0 0 0 0 0999 V2000 -2.9780 2.7191 -1.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 -1.5846 -1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 0.7104 -0.1794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6057 2.7939 -0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8534 -2.1929 0.9926 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9940 -1.6277 -1.6112 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0657 -0.8694 0.5979 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 2.7809 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 1.8554 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 4.2064 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 -0.3996 0.7539 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0844 1.8755 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7532 4.2234 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8356 -0.9244 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 3.2945 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 0.7193 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5568 -0.6072 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 1.6164 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7087 1.7411 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 -1.4399 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -3.2750 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 -2.8004 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0056 -2.9857 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -2.1744 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -2.5449 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 -1.7336 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 -1.9187 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -1.4581 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 2.4196 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 2.1652 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 0.8218 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 4.8410 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 4.6523 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9562 -0.0500 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 1.2725 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1349 1.4275 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 3.9173 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 5.2452 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3061 -0.3636 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8777 -1.9895 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 3.2785 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 3.6854 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9107 0.8520 -1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4837 1.5660 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3375 -1.3792 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6426 -0.5501 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 3.6218 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 0.6992 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 1.5718 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 -1.9850 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3971 -3.7647 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 -4.0105 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -3.4708 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -2.0266 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7118 -2.7131 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 -1.2496 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 -2.0670 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 -1.3003 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 -0.6200 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 20 2 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 47 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 50 1 0 0 0 0 6 28 1 0 0 0 0 6 57 1 0 0 0 0 6 58 1 0 0 0 0 7 28 2 0 0 0 0 7 59 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 M END > DB06850 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RYKFVFFOIYLADT-SFHVURJKSA-N/SDF?record_type=3d > [H][C@]1(CCCN1C(=O)CNC1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N > InChI=1S/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/t18-/m0/s1 > RYKFVFFOIYLADT-SFHVURJKSA-N > C21H31N5O2 > 385.5031 > 385.247775261 > 5 > 59 > 1.989254277666253 > 43.07075609590174 > 1 > 4 > 0 > 1 > (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexylamino)acetyl]pyrrolidine-2-carboxamide > 0.85 > 0.882196992333333 > -3.45 > 1 > 2 > 3 > 2 > 14.416739308469056 > 11.485002617798235 > 111.31 > 119.7827 > 7 > 1 > 1.37e-01 g/l > tetrahydrofolic acid > 0 $$$$