smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCNC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216909458 402289936 /nfs/dbraw/zinc/28/99/36/402289936.db2.gz PCGBPYREZADQOJ-ZDUSSCGKSA-N 1 0 303.406 2.107 40 70 DEIBRO Cc1nccn1-c1ccccc1CNC(=O)[C@H]1CCC[N@@H+](C)C1 ZINC000216914370 402290108 /nfs/dbraw/zinc/29/01/08/402290108.db2.gz KUAJQPAVPGJFLP-INIZCTEOSA-N 1 0 312.417 2.139 40 70 DEIBRO COc1ccc([C@H](C)NC(=O)[C@@H]2CCC[N@H+](C)C2)cc1OC ZINC000216914706 402289951 /nfs/dbraw/zinc/28/99/51/402289951.db2.gz BGLWDBPPYGQJSG-GXTWGEPZSA-N 1 0 306.406 2.223 40 70 DEIBRO Cc1ccc(CS(=O)(=O)NCCC2CC[NH+](C)CC2)cc1 ZINC000216947857 402290761 /nfs/dbraw/zinc/29/07/61/402290761.db2.gz CITYRFJSAUGUKQ-UHFFFAOYSA-N 1 0 310.463 2.146 40 70 DEIBRO COc1ccc(CCCNC(=O)CC2CC[NH+](C)CC2)cc1 ZINC000216898970 257232773 /nfs/dbraw/zinc/23/27/73/257232773.db2.gz CQHYKEOFZRQKTA-UHFFFAOYSA-N 1 0 304.434 2.476 40 70 DEIBRO C[NH+]1CCC(CC(=O)NCc2ccc(-n3ccnc3)cc2)CC1 ZINC000216901191 402290348 /nfs/dbraw/zinc/29/03/48/402290348.db2.gz HSEUBNUSOFEXQQ-UHFFFAOYSA-N 1 0 312.417 2.220 40 70 DEIBRO C[NH+]1CCC(CC(=O)NCCCN2CCc3ccccc32)CC1 ZINC000216899020 402290076 /nfs/dbraw/zinc/29/00/76/402290076.db2.gz NDZDQBUUAVURQD-UHFFFAOYSA-N 1 0 315.461 2.287 40 70 DEIBRO COc1ccc(OC[C@@H](C)NC(=O)CC2CC[NH+](C)CC2)cc1 ZINC000216899346 402289914 /nfs/dbraw/zinc/28/99/14/402289914.db2.gz KVVIJFBDJIADSL-CQSZACIVSA-N 1 0 320.433 2.311 40 70 DEIBRO Cc1nccn1-c1ccccc1CNC(=O)[C@@H]1CCC[N@@H+](C)C1 ZINC000216914342 402290301 /nfs/dbraw/zinc/29/03/01/402290301.db2.gz KUAJQPAVPGJFLP-MRXNPFEDSA-N 1 0 312.417 2.139 40 70 DEIBRO C[N@@H+]1CCC[C@@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1 ZINC000216915576 402290378 /nfs/dbraw/zinc/29/03/78/402290378.db2.gz BFRIEMRXMSBBLM-CYBMUJFWSA-N 1 0 301.390 2.094 40 70 DEIBRO C[N@@H+]1CCC[C@H](c2nc(CCCNC(=O)OC(C)(C)C)no2)C1 ZINC000218377402 257131052 /nfs/dbraw/zinc/13/10/52/257131052.db2.gz HJRIMOADGAKPHG-LBPRGKRZSA-N 1 0 324.425 2.336 40 70 DEIBRO Cc1ccc(NC(=O)[C@H]2CCC[N@@H+](C)C2)cc1N1CCCC1=O ZINC000216918221 402289981 /nfs/dbraw/zinc/28/99/81/402289981.db2.gz ZKVPKPFNXJXWFJ-AWEZNQCLSA-N 1 0 315.417 2.402 40 70 DEIBRO CCOC(=O)c1cccc(NC(=O)C2CC[NH+](C)CC2)c1C ZINC000216922186 402290201 /nfs/dbraw/zinc/29/02/01/402290201.db2.gz XYOUAWLMNVTQAN-UHFFFAOYSA-N 1 0 304.390 2.452 40 70 DEIBRO COc1ccccc1CCCNC(=O)CC1CC[NH+](C)CC1 ZINC000216898875 402289945 /nfs/dbraw/zinc/28/99/45/402289945.db2.gz YLBVLXHVJGYCSA-UHFFFAOYSA-N 1 0 304.434 2.476 40 70 DEIBRO COC(=O)c1cccc(NC(=O)CC2CC[NH+](C)CC2)c1C ZINC000216895231 201502077 /nfs/dbraw/zinc/50/20/77/201502077.db2.gz YQCAYTYDUYVBPU-UHFFFAOYSA-N 1 0 304.390 2.452 40 70 DEIBRO CC(C)NC(=O)c1ccccc1NC(=O)CC1CC[NH+](C)CC1 ZINC000216894273 402290287 /nfs/dbraw/zinc/29/02/87/402290287.db2.gz BVBSWZBDIBQDEZ-UHFFFAOYSA-N 1 0 317.433 2.495 40 70 DEIBRO C[N@@H+]1CCC[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCC2)C1 ZINC000216907982 402290251 /nfs/dbraw/zinc/29/02/51/402290251.db2.gz MDYUWFCVILHVKX-CQSZACIVSA-N 1 0 315.417 2.203 40 70 DEIBRO CC(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216907829 402289891 /nfs/dbraw/zinc/28/98/91/402289891.db2.gz YFVCWHPKZVKKMJ-CYBMUJFWSA-N 1 0 303.406 2.105 40 70 DEIBRO C[NH+]1CCC(c2nc(CCCNC(=O)OC(C)(C)C)no2)CC1 ZINC000218377097 257130467 /nfs/dbraw/zinc/13/04/67/257130467.db2.gz YVSCWVNMMKBFBE-UHFFFAOYSA-N 1 0 324.425 2.336 40 70 DEIBRO CCCNC(=O)c1ccccc1NC(=O)C1CC[NH+](C)CC1 ZINC000216920734 201503675 /nfs/dbraw/zinc/50/36/75/201503675.db2.gz KIXCYQITUAZHLS-UHFFFAOYSA-N 1 0 303.406 2.107 40 70 DEIBRO COc1ccc([C@@H](C)NC(=O)[C@H]2CCC[N@H+](C)C2)cc1OC ZINC000216914731 402289927 /nfs/dbraw/zinc/28/99/27/402289927.db2.gz BGLWDBPPYGQJSG-OCCSQVGLSA-N 1 0 306.406 2.223 40 70 DEIBRO C[NH+]1CCC(CC(=O)NCc2ccccc2-n2ccnc2)CC1 ZINC000216901088 402289933 /nfs/dbraw/zinc/28/99/33/402289933.db2.gz QBWAMSCYDZYKSP-UHFFFAOYSA-N 1 0 312.417 2.220 40 70 DEIBRO CC(C)NC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216907860 402289993 /nfs/dbraw/zinc/28/99/93/402289993.db2.gz YFVCWHPKZVKKMJ-ZDUSSCGKSA-N 1 0 303.406 2.105 40 70 DEIBRO C[N@@H+]1CCC[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1 ZINC000216915601 402290177 /nfs/dbraw/zinc/29/01/77/402290177.db2.gz BFRIEMRXMSBBLM-ZDUSSCGKSA-N 1 0 301.390 2.094 40 70 DEIBRO CCOC(=O)c1ccc(C)c(NC(=O)[C@H]2CCC[N@H+](C)C2)c1 ZINC000216913180 402290367 /nfs/dbraw/zinc/29/03/67/402290367.db2.gz MMDHOJWWASUQBK-AWEZNQCLSA-N 1 0 304.390 2.452 40 70 DEIBRO CCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216909431 402290395 /nfs/dbraw/zinc/29/03/95/402290395.db2.gz PCGBPYREZADQOJ-CYBMUJFWSA-N 1 0 303.406 2.107 40 70 DEIBRO CCOc1ccccc1CCCNC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216912915 201504524 /nfs/dbraw/zinc/50/45/24/201504524.db2.gz PETICTLRTGSLIV-MRXNPFEDSA-N 1 0 304.434 2.476 40 70 DEIBRO C[NH+]1CCC(CC(=O)Nc2ccc(N3CCCC3=O)cc2)CC1 ZINC000216902327 402289983 /nfs/dbraw/zinc/28/99/83/402289983.db2.gz IDWIWWHTSKFSCU-UHFFFAOYSA-N 1 0 315.417 2.484 40 70 DEIBRO COc1ccccc1O[C@H](C)C(=O)NCCC1CC[NH+](C)CC1 ZINC000217031881 402290533 /nfs/dbraw/zinc/29/05/33/402290533.db2.gz XVZPAHLRCXTBIU-CQSZACIVSA-N 1 0 320.433 2.311 40 70 DEIBRO CCSc1ccccc1C(=O)NCCCN1CC[NH+](C)CC1 ZINC000217036729 402290653 /nfs/dbraw/zinc/29/06/53/402290653.db2.gz JBBXSPAHJLRDDD-UHFFFAOYSA-N 1 0 321.490 2.166 40 70 DEIBRO CCOc1ccc(CNC(=O)C2CC[NH+](C)CC2)cc1OCC ZINC000216921607 201503166 /nfs/dbraw/zinc/50/31/66/201503166.db2.gz FDTWMYSPKZCUFB-UHFFFAOYSA-N 1 0 320.433 2.442 40 70 DEIBRO COc1ccc([C@@H](C)NC(=O)[C@@H]2CCC[N@H+](C)C2)cc1OC ZINC000216914675 402290230 /nfs/dbraw/zinc/29/02/30/402290230.db2.gz BGLWDBPPYGQJSG-TZMCWYRMSA-N 1 0 306.406 2.223 40 70 DEIBRO COc1cccc(O[C@H](C)C(=O)NCCC2CC[NH+](C)CC2)c1 ZINC000217024796 402290853 /nfs/dbraw/zinc/29/08/53/402290853.db2.gz TUBRZQGLLQHDSK-CQSZACIVSA-N 1 0 320.433 2.311 40 70 DEIBRO CCOc1ccccc1CCCNC(=O)C1CC[NH+](C)CC1 ZINC000216922083 402289931 /nfs/dbraw/zinc/28/99/31/402289931.db2.gz JKQISHAPPPFZCI-UHFFFAOYSA-N 1 0 304.434 2.476 40 70 DEIBRO Cc1nc(-c2cccnc2)sc1C(=O)NC1CC[NH+](C)CC1 ZINC000216843920 402290117 /nfs/dbraw/zinc/29/01/17/402290117.db2.gz FGAVGOPEDKUTAX-UHFFFAOYSA-N 1 0 316.430 2.338 40 70 DEIBRO COc1cc(CNC(=O)[C@@H]2CCC[N@H+](C)C2)ccc1OC(C)C ZINC000216911720 402290244 /nfs/dbraw/zinc/29/02/44/402290244.db2.gz UHKKDKRCBMJVQP-OAHLLOKOSA-N 1 0 320.433 2.440 40 70 DEIBRO CCOC(=O)c1ccc(NC(=O)C2CC[NH+](C)CC2)c(C)c1 ZINC000216922255 402290093 /nfs/dbraw/zinc/29/00/93/402290093.db2.gz JLHFWSAWBNLSIM-UHFFFAOYSA-N 1 0 304.390 2.452 40 70 DEIBRO CCOC(=O)c1cccc(NC(=O)[C@@H]2CCC[N@H+](C)C2)c1C ZINC000216913098 402289897 /nfs/dbraw/zinc/28/98/97/402289897.db2.gz LIXLOBMSQZCAOQ-CYBMUJFWSA-N 1 0 304.390 2.452 40 70 DEIBRO COc1ccc([C@H](C)NC(=O)[C@H]2CCC[N@H+](C)C2)cc1OC ZINC000216914756 402289971 /nfs/dbraw/zinc/28/99/71/402289971.db2.gz BGLWDBPPYGQJSG-JSGCOSHPSA-N 1 0 306.406 2.223 40 70 DEIBRO C[N@@H+]1CCC[C@H](C(=O)Nc2ccccc2C(=O)N2CCCC2)C1 ZINC000216908014 402290014 /nfs/dbraw/zinc/29/00/14/402290014.db2.gz MDYUWFCVILHVKX-AWEZNQCLSA-N 1 0 315.417 2.203 40 70 DEIBRO COc1ccccc1O[C@@H](C)C(=O)NCCC1CC[NH+](C)CC1 ZINC000217031842 402290858 /nfs/dbraw/zinc/29/08/58/402290858.db2.gz XVZPAHLRCXTBIU-AWEZNQCLSA-N 1 0 320.433 2.311 40 70 DEIBRO C[C@@H](Oc1ccc(F)cc1)C(=O)NCCC1CC[NH+](C)CC1 ZINC000216946179 201505403 /nfs/dbraw/zinc/50/54/03/201505403.db2.gz ONNYSNTYUCLUFW-CYBMUJFWSA-N 1 0 308.397 2.441 40 70 DEIBRO CCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000216909502 402290054 /nfs/dbraw/zinc/29/00/54/402290054.db2.gz XHSMOMBCUKSPNH-CQSZACIVSA-N 1 0 317.433 2.497 40 70 DEIBRO Cc1cc(NC(=O)C2CC[NH+](C)CC2)ccc1N1CCCC1=O ZINC000216924343 402289939 /nfs/dbraw/zinc/28/99/39/402289939.db2.gz UPWPSTVLTOMSQJ-UHFFFAOYSA-N 1 0 315.417 2.402 40 70 DEIBRO CCOC(=O)c1ccc(C)c(NC(=O)[C@@H]2CCC[N@H+](C)C2)c1 ZINC000216913161 402289959 /nfs/dbraw/zinc/28/99/59/402289959.db2.gz MMDHOJWWASUQBK-CQSZACIVSA-N 1 0 304.390 2.452 40 70 DEIBRO COc1ccc(OC[C@H](C)NC(=O)CC2CC[NH+](C)CC2)cc1 ZINC000216899378 402290360 /nfs/dbraw/zinc/29/03/60/402290360.db2.gz KVVIJFBDJIADSL-AWEZNQCLSA-N 1 0 320.433 2.311 40 70 DEIBRO CCOc1ccc(CCCNC(=O)C2CC[NH+](C)CC2)cc1 ZINC000216923890 402290385 /nfs/dbraw/zinc/29/03/85/402290385.db2.gz KMQQRPFMOBHDCO-UHFFFAOYSA-N 1 0 304.434 2.476 40 70 DEIBRO COc1cccc(O[C@@H](C)C(=O)NCCC2CC[NH+](C)CC2)c1 ZINC000217024758 402290819 /nfs/dbraw/zinc/29/08/19/402290819.db2.gz TUBRZQGLLQHDSK-AWEZNQCLSA-N 1 0 320.433 2.311 40 70 DEIBRO CCOC(=O)c1cccc(NC(=O)[C@H]2CCC[N@H+](C)C2)c1C ZINC000216913122 402290140 /nfs/dbraw/zinc/29/01/40/402290140.db2.gz LIXLOBMSQZCAOQ-ZDUSSCGKSA-N 1 0 304.390 2.452 40 70 DEIBRO COc1ccc(CC(=O)NCCC2CC[NH+](C)CC2)cc1OC ZINC000216930428 402290149 /nfs/dbraw/zinc/29/01/49/402290149.db2.gz KGRPELZQLPCNCO-UHFFFAOYSA-N 1 0 320.433 2.094 40 70 DEIBRO CCCCNC(=O)c1ccccc1NC(=O)C1CC[NH+](C)CC1 ZINC000216920771 402290322 /nfs/dbraw/zinc/29/03/22/402290322.db2.gz QYNMWVVZYBYQIL-UHFFFAOYSA-N 1 0 317.433 2.497 40 70 DEIBRO Cc1cccc(N(CC(N)=[NH2+])S(=O)(=O)c2ccc(F)cc2)c1 ZINC000217352831 402291707 /nfs/dbraw/zinc/29/17/07/402291707.db2.gz UCLVUCYPAPKHFF-UHFFFAOYSA-N 1 0 321.377 2.265 40 70 DEIBRO C[N@@H+]1CCC[C@@H](c2nc(CCCNC(=O)OC(C)(C)C)no2)C1 ZINC000218377495 257130594 /nfs/dbraw/zinc/13/05/94/257130594.db2.gz HJRIMOADGAKPHG-GFCCVEGCSA-N 1 0 324.425 2.336 40 70 DEIBRO CCOC(=O)c1ccc(C)c(NC(=O)C2CC[NH+](C)CC2)c1 ZINC000216922225 402290024 /nfs/dbraw/zinc/29/00/24/402290024.db2.gz RQXHQGAXASHXTM-UHFFFAOYSA-N 1 0 304.390 2.452 40 70 DEIBRO Cc1ccc(N(CC(N)=[NH2+])S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000217352735 402291934 /nfs/dbraw/zinc/29/19/34/402291934.db2.gz UGRVIUVDBKXNQA-UHFFFAOYSA-N 1 0 321.377 2.265 40 70 DEIBRO CCOc1ccccc1CCCNC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216912939 402290069 /nfs/dbraw/zinc/29/00/69/402290069.db2.gz PETICTLRTGSLIV-INIZCTEOSA-N 1 0 304.434 2.476 40 70 DEIBRO CCCNC(=O)c1ccccc1NC(=O)CC1CC[NH+](C)CC1 ZINC000216895887 402290133 /nfs/dbraw/zinc/29/01/33/402290133.db2.gz MIEKEFQXNVPFSS-UHFFFAOYSA-N 1 0 317.433 2.497 40 70 DEIBRO C[NH+]1CCC(CCNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1 ZINC000216927168 402290169 /nfs/dbraw/zinc/29/01/69/402290169.db2.gz OTEKFCQZGWFGJJ-HWKANZROSA-N 1 0 316.401 2.277 40 70 DEIBRO CCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000216909530 402289976 /nfs/dbraw/zinc/28/99/76/402289976.db2.gz XHSMOMBCUKSPNH-AWEZNQCLSA-N 1 0 317.433 2.497 40 70 DEIBRO Cc1nccn1-c1ccc(CNC(=O)C2CC[NH+](C)CC2)cc1 ZINC000216922773 402289924 /nfs/dbraw/zinc/28/99/24/402289924.db2.gz VAAHLELBVMOPOY-UHFFFAOYSA-N 1 0 312.417 2.139 40 70 DEIBRO COC(=O)c1ccc(C)c(NC(=O)CC2CC[NH+](C)CC2)c1 ZINC000216893750 402290280 /nfs/dbraw/zinc/29/02/80/402290280.db2.gz USLOUEQUCNTRFT-UHFFFAOYSA-N 1 0 304.390 2.452 40 70 DEIBRO COc1cccc(CCCNC(=O)CC2CC[NH+](C)CC2)c1 ZINC000216898924 402290184 /nfs/dbraw/zinc/29/01/84/402290184.db2.gz MHNZQHWJFRAYDK-UHFFFAOYSA-N 1 0 304.434 2.476 40 70 DEIBRO Cc1nccn1-c1ccccc1CNC(=O)C1CC[NH+](C)CC1 ZINC000216922738 402290030 /nfs/dbraw/zinc/29/00/30/402290030.db2.gz LKBIBSCLDTZLRE-UHFFFAOYSA-N 1 0 312.417 2.139 40 70 DEIBRO C[C@H](Oc1ccc(F)cc1)C(=O)NCCC1CC[NH+](C)CC1 ZINC000216946195 402290592 /nfs/dbraw/zinc/29/05/92/402290592.db2.gz ONNYSNTYUCLUFW-ZDUSSCGKSA-N 1 0 308.397 2.441 40 70 DEIBRO COc1cc(CNC(=O)[C@H]2CCC[N@H+](C)C2)ccc1OC(C)C ZINC000216911754 402289987 /nfs/dbraw/zinc/28/99/87/402289987.db2.gz UHKKDKRCBMJVQP-HNNXBMFYSA-N 1 0 320.433 2.440 40 70 DEIBRO Cc1ccc(NC(=O)[C@@H]2CCC[N@@H+](C)C2)cc1N1CCCC1=O ZINC000216918190 402289998 /nfs/dbraw/zinc/28/99/98/402289998.db2.gz ZKVPKPFNXJXWFJ-CQSZACIVSA-N 1 0 315.417 2.402 40 70 DEIBRO