135548 -OEChem-12271908323D 57 59 0 1 0 0 0 0 0999 V2000 3.7478 -1.1323 2.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 2.7875 1.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8003 0.2663 -1.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3339 1.1422 1.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5462 1.0166 2.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0927 -2.1246 -0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3631 -1.0709 -1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 0.9964 0.5315 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 0.0482 -1.7996 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 2.0425 -0.3901 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 -2.1565 -0.8476 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -2.6379 1.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0297 0.3864 0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 -4.2341 0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 1.8253 -0.6975 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6482 1.4822 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 1.6959 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 -0.3595 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -0.8220 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 -1.3872 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 1.6131 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 1.6631 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7139 -2.9959 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 2.0418 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 0.8937 -1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4162 -0.0182 0.4038 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5860 -1.5391 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9068 0.8985 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 1.6623 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 0.5142 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3019 0.5041 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0320 -2.0515 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 0.7456 1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8049 -1.6962 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6485 2.8774 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4847 1.9412 -2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5983 1.8671 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 0.6614 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 2.3502 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 -0.3443 -2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 2.6942 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2487 -2.4615 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 0.9600 2.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8600 0.3502 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 2.6428 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 0.5813 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0454 -2.0104 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1003 -1.8938 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 2.0094 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 -0.0817 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.5092 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0169 -3.1443 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5706 -1.6503 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6936 -4.4848 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2559 -4.9382 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7539 1.6502 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6023 -1.8803 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 2 0 0 0 0 3 31 2 0 0 0 0 4 33 1 0 0 0 0 4 56 1 0 0 0 0 5 33 2 0 0 0 0 6 34 1 0 0 0 0 6 57 1 0 0 0 0 7 34 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 40 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 41 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 11 42 1 0 0 0 0 12 20 1 0 0 0 0 12 23 2 0 0 0 0 13 26 1 0 0 0 0 13 31 1 0 0 0 0 13 51 1 0 0 0 0 14 23 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 25 30 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 26 44 1 0 0 0 0 27 32 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 32 34 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > DB03256 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VVIAGPKUTFNRDU-OLZOCXBDSA-N/SDF?record_type=3d > [H]N([H])C1=NC(=O)C2=C(N([H])C[C@@H](CN([H])C3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1[H] > InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m1/s1 > VVIAGPKUTFNRDU-OLZOCXBDSA-N > C20H23N7O7 > 473.4393 > 473.165896125 > 12 > 57 > -1.9942498142124927 > 44.62533115664056 > 0 > 7 > 0 > 0 > (2S)-2-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid > -3.7550977381380006 > 1 > -2 > 3 > -2 > 3.866920226655101 > 3.2108130737939438 > 4.6572664399214485 > 215.55 > 126.462 > 9 > 0 > N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide > 0 $$$$