smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+]1CCCC[C@H]1C(C)(C)OC(=O)C(c1ccccc1)c1ccccc1 ZINC000004214153 210228827 /nfs/dbraw/zinc/22/88/27/210228827.db2.gz FKFABDZLGKRECY-FQEVSTJZSA-N 1 1 351.490 4.625 10 0 in-man FJAEMO COc1ccccc1C[N@@H+]1CCCn2cccc2[C@H]1c1ccccc1F ZINC000036347830 205010735 /nfs/dbraw/zinc/01/07/35/205010735.db2.gz MDZWJKLDGBLPOV-JOCHJYFZSA-N 1 1 350.437 4.631 10 0 FJAEMO COc1ccccc1C[N@H+]1CCCn2cccc2[C@H]1c1ccccc1F ZINC000036347830 205010738 /nfs/dbraw/zinc/01/07/38/205010738.db2.gz MDZWJKLDGBLPOV-JOCHJYFZSA-N 1 1 350.437 4.631 10 0 FJAEMO COc1cc(OC)cc([C@H]2c3cccn3CCC[N@H+]2Cc2cccs2)c1 ZINC000037522238 205025813 /nfs/dbraw/zinc/02/58/13/205025813.db2.gz VQBAJVKAULIHOZ-NRFANRHFSA-N 1 1 368.502 4.562 10 0 FJAEMO COc1cc(OC)cc([C@H]2c3cccn3CCC[N@@H+]2Cc2cccs2)c1 ZINC000037522238 205025816 /nfs/dbraw/zinc/02/58/16/205025816.db2.gz VQBAJVKAULIHOZ-NRFANRHFSA-N 1 1 368.502 4.562 10 0 FJAEMO c1ccc(CC[NH+]2CCN(Cc3ccccc3-c3ccccc3)CC2)cc1 ZINC000039199225 205093366 /nfs/dbraw/zinc/09/33/66/205093366.db2.gz AALSZVMUHSDVNL-UHFFFAOYSA-N 1 1 356.513 4.714 10 0 FJAEMO Cc1c(C[N@@H+]2CCc3c4ccccc4[nH]c3[C@H]2C2CCCCC2)cnn1C ZINC000013594344 205098484 /nfs/dbraw/zinc/09/84/84/205098484.db2.gz IUXHWXRWZOTHRS-HSZRJFAPSA-N 1 1 362.521 4.890 10 0 FJAEMO Cc1c(C[N@H+]2CCc3c4ccccc4[nH]c3[C@H]2C2CCCCC2)cnn1C ZINC000013594344 205098486 /nfs/dbraw/zinc/09/84/86/205098486.db2.gz IUXHWXRWZOTHRS-HSZRJFAPSA-N 1 1 362.521 4.890 10 0 FJAEMO CC[C@@H](C)[N@@H+](Cc1ccsc1)Cc1cccnc1NC(=O)C(C)(C)C ZINC000055182849 205210487 /nfs/dbraw/zinc/21/04/87/205210487.db2.gz JZWNOETWQWTHQC-OAHLLOKOSA-N 1 1 359.539 4.928 10 0 FJAEMO Nc1c(-c2cccc(Cl)c2Cl)[nH+]c2ccc(Br)cn12 ZINC000104348535 206237111 /nfs/dbraw/zinc/23/71/11/206237111.db2.gz ABFXMBJUGBJDMM-UHFFFAOYSA-N 1 1 357.038 4.653 10 0 FJAEMO C[N@H+]1CCC[C@@H](OC(=O)c2c3ccccc3n(-c3ccccc3)c2Cl)C1 ZINC000211837450 206340757 /nfs/dbraw/zinc/34/07/57/206340757.db2.gz LIJHZDSYUROAFX-MRXNPFEDSA-N 1 1 368.864 4.535 10 0 FJAEMO Fc1ccc(Br)c(C[NH2+][C@@H]2CCSc3ccccc32)c1 ZINC000038038933 211365995 /nfs/dbraw/zinc/36/59/95/211365995.db2.gz LCRGEQFIJVZVTE-OAHLLOKOSA-N 1 1 352.272 4.915 10 0 FJAEMO C[C@@H](CCc1ccc(O)cc1)[N@H+]1CCc2onc(-c3ccccc3F)c2C1 ZINC000019220954 211207224 /nfs/dbraw/zinc/20/72/24/211207224.db2.gz XRLZMHJLWKMYLZ-HNNXBMFYSA-N 1 1 366.436 4.566 10 0 FJAEMO C/C=C(\C)C[N@@H+]1CCOc2c(cc(-c3cccc(OC)c3)cc2OC)C1 ZINC000015004639 211112420 /nfs/dbraw/zinc/11/24/20/211112420.db2.gz HJTXDUQUYGCSCO-FZSIALSZSA-N 1 1 353.462 4.531 10 0 FJAEMO C[C@H](CC[N@H+]1CC[C@@](C)(c2cccc(C(N)=O)c2)[C@@H](C)C1)c1ccccc1 ZINC000013587985 211041517 /nfs/dbraw/zinc/04/15/17/211041517.db2.gz HYNYFKQSCKKARU-YDIMBITNSA-N 1 1 364.533 4.579 10 0 FJAEMO Cc1ccc(NC(=O)C[NH2+][C@@H](c2cccnc2)c2ccc(C)c(C)c2)c(C)c1 ZINC000065371971 221204239 /nfs/dbraw/zinc/20/42/39/221204239.db2.gz MFPDGNIHWFFRRZ-XMMPIXPASA-N 1 1 373.500 4.633 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2cccc(Cl)c2)cc1[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000226330196 132250636 /nfs/dbraw/zinc/25/06/36/132250636.db2.gz OLHRZCSWUGSHOF-OKILXGFUSA-N 1 1 371.912 4.965 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2cccc(Cl)c2)cc1[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000226330196 132250640 /nfs/dbraw/zinc/25/06/40/132250640.db2.gz OLHRZCSWUGSHOF-OKILXGFUSA-N 1 1 371.912 4.965 10 0 FJAEMO Cc1cc(C[N@@H+]2[C@H](C)CCC[C@@H]2C)c(C)cc1I ZINC000675075169 571272440 /nfs/dbraw/zinc/27/24/40/571272440.db2.gz HJGZMWMLVHFPDO-OKILXGFUSA-N 1 1 357.279 4.671 10 0 FJAEMO Brc1ccc2oc(C3=CC[N@@H+](Cc4ccccc4)CC3)nc2c1 ZINC000226251067 571276231 /nfs/dbraw/zinc/27/62/31/571276231.db2.gz XUBKRQOUCSGEHO-UHFFFAOYSA-N 1 1 369.262 4.880 10 0 FJAEMO c1ccc(CC[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000103229506 210243098 /nfs/dbraw/zinc/24/30/98/210243098.db2.gz DZTIFSFZEQLBLH-UHFFFAOYSA-N 1 1 356.513 4.636 10 0 FJAEMO C[C@@H](NCCC[N@@H+](C)Cc1ccccc1)c1ccc(Br)s1 ZINC000038001706 211340536 /nfs/dbraw/zinc/34/05/36/211340536.db2.gz MHWGZTAOOKPNGD-CQSZACIVSA-N 1 1 367.356 4.683 10 0 FJAEMO C[C@@H]([NH2+]CCCN(C)Cc1ccccc1)c1ccc(Br)s1 ZINC000038001706 211340542 /nfs/dbraw/zinc/34/05/42/211340542.db2.gz MHWGZTAOOKPNGD-CQSZACIVSA-N 1 1 367.356 4.683 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2cccc(Cl)c2)cc1[N@@H+]1CCC[C@@H](C)C1 ZINC000226330245 132250627 /nfs/dbraw/zinc/25/06/27/132250627.db2.gz WVJLVNZDPLEVRN-CYBMUJFWSA-N 1 1 357.885 4.719 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2cccc(Cl)c2)cc1[N@H+]1CCC[C@@H](C)C1 ZINC000226330245 132250630 /nfs/dbraw/zinc/25/06/30/132250630.db2.gz WVJLVNZDPLEVRN-CYBMUJFWSA-N 1 1 357.885 4.719 10 0 FJAEMO COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](C[NH+](C)C)C=C3C)[nH]c2c1 ZINC000096296139 222112533 /nfs/dbraw/zinc/11/25/33/222112533.db2.gz JVRLOPHAAJEPIB-LNLFQRSKSA-N 1 1 355.526 4.530 10 0 FJAEMO CC(C)c1cccc(O[C@H](CC[NH+]2CCN(C)CC2)c2ccccc2)c1 ZINC000034727158 570550121 /nfs/dbraw/zinc/55/01/21/570550121.db2.gz UESHICGFFLETKE-HSZRJFAPSA-N 1 1 352.522 4.568 10 0 FJAEMO Cc1ccc(CN(C)C[C@H]2CCC[N@@H+](CCc3ccc(Cl)cc3)C2)o1 ZINC000012003258 570604219 /nfs/dbraw/zinc/60/42/19/570604219.db2.gz LVFYKQNKFKZZPZ-LJQANCHMSA-N 1 1 360.929 4.628 10 0 FJAEMO COc1ccccc1[C@@H]1c2cccn2CCC[N@H+]1Cc1ccc(F)cc1 ZINC000036347704 571248873 /nfs/dbraw/zinc/24/88/73/571248873.db2.gz BCCPRZZZTPWKCS-JOCHJYFZSA-N 1 1 350.437 4.631 10 0 FJAEMO COc1ccccc1[C@@H]1c2cccn2CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000036347704 571248874 /nfs/dbraw/zinc/24/88/74/571248874.db2.gz BCCPRZZZTPWKCS-JOCHJYFZSA-N 1 1 350.437 4.631 10 0 FJAEMO CC[NH+](CC)[C@@H](C(=O)Nc1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2 ZINC000003614358 204108073 /nfs/dbraw/zinc/10/80/73/204108073.db2.gz XDJPIAZHJWEVFX-OAQYLSRUSA-N 1 1 368.477 4.560 10 0 FJAEMO COc1cccc(C[N@H+](Cc2cnc(-c3cccc(C)c3)nc2)C2CC2)c1 ZINC000055359881 205215759 /nfs/dbraw/zinc/21/57/59/205215759.db2.gz LHOMGRJRRBQKLN-UHFFFAOYSA-N 1 1 359.473 4.625 10 0 FJAEMO COc1cccc(C[N@@H+](Cc2cnc(-c3cccc(C)c3)nc2)C2CC2)c1 ZINC000055359881 205215763 /nfs/dbraw/zinc/21/57/63/205215763.db2.gz LHOMGRJRRBQKLN-UHFFFAOYSA-N 1 1 359.473 4.625 10 0 FJAEMO CC[N@H+]1CCC[C@@H](Nc2ccc3[nH]nc(-c4cc5ccc(C)cc5[nH]4)c3c2)C1 ZINC000066076458 205363002 /nfs/dbraw/zinc/36/30/02/205363002.db2.gz JDVNBGBHCSSKFP-GOSISDBHSA-N 1 1 373.504 4.916 10 0 FJAEMO CCCNc1cc(CCC)[nH+]c2c(I)cccc12 ZINC000103993708 222348559 /nfs/dbraw/zinc/34/85/59/222348559.db2.gz NXFDPRNCBZTBOB-UHFFFAOYSA-N 1 1 354.235 4.614 10 0 FJAEMO CC(C)[N@@H+](C)Cc1cccc(-c2nc(-c3ccccc3Cl)cc(=O)[nH]2)c1 ZINC000063870051 212035552 /nfs/dbraw/zinc/03/55/52/212035552.db2.gz UNULLZALXFWGRO-UHFFFAOYSA-N 1 1 367.880 4.598 10 0 FJAEMO Cc1ccc(C)c(C[N@H+](Cc2ccc(F)cc2)C[C@H](O)COC(C)(C)C)c1 ZINC000036103981 205005796 /nfs/dbraw/zinc/00/57/96/205005796.db2.gz NDRYGFADRGPKJN-QFIPXVFZSA-N 1 1 373.512 4.621 10 0 FJAEMO Cc1[nH+]ccn1-c1ccc(N[C@H](C)c2ccc(Br)s2)cn1 ZINC000038003242 211341915 /nfs/dbraw/zinc/34/19/15/211341915.db2.gz SNXZQXFAUWKERW-SNVBAGLBSA-N 1 1 363.284 4.573 10 0 FJAEMO C[NH+]1CCN([C@@H]2C[C@H](c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1 ZINC000022036039 211335060 /nfs/dbraw/zinc/33/50/60/211335060.db2.gz MFYVODATWDJWNK-YLJYHZDGSA-N 1 1 361.316 4.818 10 0 FJAEMO COc1ccc(Cl)cc1C[NH2+][C@H](C)c1ccccc1Br ZINC000037978999 211328974 /nfs/dbraw/zinc/32/89/74/211328974.db2.gz RHSPKXQSOVEUTP-LLVKDONJSA-N 1 1 354.675 4.962 10 0 FJAEMO Nc1[nH+]cnc2c1c(-c1ccccc1)c(-c1ccccc1)n2C[C@H]1CCCO1 ZINC000000795697 210271924 /nfs/dbraw/zinc/27/19/24/210271924.db2.gz SZCJSOQYDPRKQP-GOSISDBHSA-N 1 1 370.456 4.527 10 0 FJAEMO CC[N@H+]1CCC[C@H](Nc2ccc3[nH]nc(-c4cc5ccc(C)cc5[nH]4)c3c2)C1 ZINC000066076456 221239260 /nfs/dbraw/zinc/23/92/60/221239260.db2.gz JDVNBGBHCSSKFP-SFHVURJKSA-N 1 1 373.504 4.916 10 0 FJAEMO CCN(C(=O)OC(C)(C)C)C1C[NH+](C(c2ccccc2)c2ccccc2)C1 ZINC000071624769 221352733 /nfs/dbraw/zinc/35/27/33/221352733.db2.gz OXSCUALDXHDWNM-UHFFFAOYSA-N 1 1 366.505 4.717 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccccc2Cl)cc1[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000226330176 132250348 /nfs/dbraw/zinc/25/03/48/132250348.db2.gz QOMYHLOYEMUXJR-OKILXGFUSA-N 1 1 371.912 4.965 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccccc2Cl)cc1[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000226330176 132250349 /nfs/dbraw/zinc/25/03/49/132250349.db2.gz QOMYHLOYEMUXJR-OKILXGFUSA-N 1 1 371.912 4.965 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccccc2Cl)cc1[N@@H+]1CCC[C@@H](C)C1 ZINC000226330131 132250484 /nfs/dbraw/zinc/25/04/84/132250484.db2.gz VXASWLLESODAMG-CYBMUJFWSA-N 1 1 357.885 4.719 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccccc2Cl)cc1[N@H+]1CCC[C@@H](C)C1 ZINC000226330131 132250485 /nfs/dbraw/zinc/25/04/85/132250485.db2.gz VXASWLLESODAMG-CYBMUJFWSA-N 1 1 357.885 4.719 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccc(Cl)cc2)cc1[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000226330505 132250658 /nfs/dbraw/zinc/25/06/58/132250658.db2.gz NAOFDRSICMKMAT-ZIAGYGMSSA-N 1 1 371.912 4.965 10 0 FJAEMO O=C1CC[C@@H]2C[N@@H+](CCCc3ccccc3)CC[C@@H]2N1CC1CCCCC1 ZINC000012328549 568182095 /nfs/dbraw/zinc/18/20/95/568182095.db2.gz IYGNZRPSEHCRET-PKTZIBPZSA-N 1 1 368.565 4.512 10 0 FJAEMO CC(C)(C)[C@]1(O)CC[N@H+]2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1 ZINC000040933021 210044639 /nfs/dbraw/zinc/04/46/39/210044639.db2.gz ZZJYIKPMDIWRSN-RQTOMXEWSA-N 1 1 361.529 4.845 10 0 in-vitro FJAEMO COc1ccc2c(C)c([C@H]([NH3+])c3ccc(Br)s3)oc2c1 ZINC000038002186 211344179 /nfs/dbraw/zinc/34/41/79/211344179.db2.gz ARRAATZNVVQOJG-CQSZACIVSA-N 1 1 352.253 4.622 10 0 FJAEMO O=C(Nc1ccc2c(c1)C[N@@H+](C1CCC1)CC2)c1ccc(C(F)(F)F)cc1 ZINC000020600978 211289137 /nfs/dbraw/zinc/28/91/37/211289137.db2.gz ILLAAFDESCBNSA-UHFFFAOYSA-N 1 1 374.406 4.868 10 0 FJAEMO CC(C)(C)C(=O)N1CCC[C@@H]2C[N@@H+](Cc3cc4ccccc4s3)CC[C@@H]21 ZINC000014994574 211112638 /nfs/dbraw/zinc/11/26/38/211112638.db2.gz XYQZRQRIJDICJL-MJGOQNOKSA-N 1 1 370.562 4.760 10 0 FJAEMO CC(C)CN(C(=O)OC(C)(C)C)[C@@H]1CC[N@@H+](Cc2ccccc2)C[C@@H]1C ZINC000226859594 519706717 /nfs/dbraw/zinc/70/67/17/519706717.db2.gz OMQIPVIRIGOFOJ-AZUAARDMSA-N 1 1 360.542 4.790 10 0 FJAEMO Nc1[nH+]cnc2c1c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H]1CCCO1 ZINC000000795698 570456714 /nfs/dbraw/zinc/45/67/14/570456714.db2.gz SZCJSOQYDPRKQP-SFHVURJKSA-N 1 1 370.456 4.527 10 0 FJAEMO Cc1ccsc1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2cccc(F)c2)C1 ZINC000015005425 570828824 /nfs/dbraw/zinc/82/88/24/570828824.db2.gz LGXHZTYIDBAMDV-MRXNPFEDSA-N 1 1 355.482 4.965 10 0 FJAEMO CC[C@H](C)NC(=O)[C@@H]1C[C@@H](c2cccc(C)c2)C[N@@H+](Cc2ccccc2)C1 ZINC000105045533 570867433 /nfs/dbraw/zinc/86/74/33/570867433.db2.gz NHJJMBUYWWFFOX-WWPVKYPJSA-N 1 1 364.533 4.515 10 0 FJAEMO Cc1nccc(NC(=O)c2cccc(C[N@@H+](C)[C@@H](C)c3cccnc3)c2)c1C ZINC000067894445 571151563 /nfs/dbraw/zinc/15/15/63/571151563.db2.gz HOLXDLYQRPXNEL-SFHVURJKSA-N 1 1 374.488 4.539 10 0 FJAEMO Cc1nccc(NC(=O)c2cccc(C[N@H+](C)[C@@H](C)c3cccnc3)c2)c1C ZINC000067894445 571151566 /nfs/dbraw/zinc/15/15/66/571151566.db2.gz HOLXDLYQRPXNEL-SFHVURJKSA-N 1 1 374.488 4.539 10 0 FJAEMO c1ccc2nc(C[N@H+]3CC[C@H](c4ccnc(-c5ccncc5)c4)C3)ccc2c1 ZINC000065398626 221212528 /nfs/dbraw/zinc/21/25/28/221212528.db2.gz JBSHLVJQSJBWNN-NRFANRHFSA-N 1 1 366.468 4.681 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccccc2Cl)cc1[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000226330182 132250322 /nfs/dbraw/zinc/25/03/22/132250322.db2.gz QOMYHLOYEMUXJR-ZIAGYGMSSA-N 1 1 371.912 4.965 10 0 FJAEMO c1cc(-c2ccc3ccccc3n2)sc1-c1ccc(C2NCC[NH2+]2)s1 ZINC000020533956 570919196 /nfs/dbraw/zinc/91/91/96/570919196.db2.gz LOEITIDCZFCGDT-UHFFFAOYSA-N 1 1 363.511 4.883 10 0 FJAEMO Cc1cc(C[N@@H+]2CCC[C@@H](C)[C@@H]2C)c(C)cc1I ZINC000675075252 571272510 /nfs/dbraw/zinc/27/25/10/571272510.db2.gz JFZYMQFHOAWELA-RISCZKNCSA-N 1 1 357.279 4.528 10 0 FJAEMO CC[C@@H](C)[C@](C[NH3+])(CCCCN1CCOCC1)c1cccc2ccccc21 ZINC000005064567 210228389 /nfs/dbraw/zinc/22/83/89/210228389.db2.gz BTBBPAFAMRXQSL-HYBUGGRVSA-N 1 1 368.565 4.585 10 0 FJAEMO CC[C@H](C)[N@@H+](Cc1ccsc1)Cc1cccnc1NC(=O)C(C)(C)C ZINC000055182850 205209684 /nfs/dbraw/zinc/20/96/84/205209684.db2.gz JZWNOETWQWTHQC-HNNXBMFYSA-N 1 1 359.539 4.928 10 0 FJAEMO C[C@@H]1C[N@@H+](Cc2ccc3oc(-c4ccccc4Cl)nc3c2)C[C@H](C)O1 ZINC000226318657 206122533 /nfs/dbraw/zinc/12/25/33/206122533.db2.gz QUFCTYXBBBGDGF-OKILXGFUSA-N 1 1 356.853 4.757 10 0 FJAEMO C[C@@H]1C[N@H+](Cc2ccc3oc(-c4ccccc4Cl)nc3c2)C[C@H](C)O1 ZINC000226318657 206122538 /nfs/dbraw/zinc/12/25/38/206122538.db2.gz QUFCTYXBBBGDGF-OKILXGFUSA-N 1 1 356.853 4.757 10 0 FJAEMO Cc1[nH+]ccn1-c1ccc(N[C@@H](C)c2ccc(Br)s2)cn1 ZINC000038003241 211343112 /nfs/dbraw/zinc/34/31/12/211343112.db2.gz SNXZQXFAUWKERW-JTQLQIEISA-N 1 1 363.284 4.573 10 0 FJAEMO C/C=C(\C)C[N@@H+]1CCOc2c(cc(-c3ccc(OC)cc3)cc2OC)C1 ZINC000015005925 211113787 /nfs/dbraw/zinc/11/37/87/211113787.db2.gz TWGXITSMRTZXEP-FZSIALSZSA-N 1 1 353.462 4.531 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2cccc(Cl)c2)cc1[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000226330202 132250319 /nfs/dbraw/zinc/25/03/19/132250319.db2.gz OLHRZCSWUGSHOF-ZIAGYGMSSA-N 1 1 371.912 4.965 10 0 FJAEMO COc1ccc(-c2nc(C[N@H+](C)Cc3sccc3C)c(C)o2)c(OC)c1 ZINC000019839026 523200629 /nfs/dbraw/zinc/20/06/29/523200629.db2.gz XFBQISHTRAASDI-UHFFFAOYSA-N 1 1 372.490 4.669 10 0 FJAEMO COc1ccc(-c2nc(C[N@@H+](C)Cc3sccc3C)c(C)o2)c(OC)c1 ZINC000019839026 523200637 /nfs/dbraw/zinc/20/06/37/523200637.db2.gz XFBQISHTRAASDI-UHFFFAOYSA-N 1 1 372.490 4.669 10 0 FJAEMO CC(C)c1cccc(O[C@@H](CC[NH+]2CCN(C)CC2)c2ccccc2)c1 ZINC000034727154 570550042 /nfs/dbraw/zinc/55/00/42/570550042.db2.gz UESHICGFFLETKE-QHCPKHFHSA-N 1 1 352.522 4.568 10 0 FJAEMO CC[C@H](C)[C@@](C[NH3+])(CCCCN1CCOCC1)c1cccc2ccccc21 ZINC000005064570 210228880 /nfs/dbraw/zinc/22/88/80/210228880.db2.gz BTBBPAFAMRXQSL-RDPSFJRHSA-N 1 1 368.565 4.585 10 0 FJAEMO OCCC[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1Cl ZINC000005019009 204184856 /nfs/dbraw/zinc/18/48/56/204184856.db2.gz RLYGBPQFUQFSCL-UHFFFAOYSA-N 1 1 351.877 4.604 10 0 FJAEMO C[C@@H]([NH2+][C@@H](C)c1ccc(Cl)cc1Cl)C(=O)Nc1cccc(F)c1 ZINC000026478346 204851892 /nfs/dbraw/zinc/85/18/92/204851892.db2.gz UMQZSBWCNLUVQU-WDEREUQCSA-N 1 1 355.240 4.810 10 0 FJAEMO Cc1ccc(NC(=O)C[NH2+][C@H](c2cccnc2)c2ccc(C)c(C)c2)c(C)c1 ZINC000065371970 205341049 /nfs/dbraw/zinc/34/10/49/205341049.db2.gz MFPDGNIHWFFRRZ-DEOSSOPVSA-N 1 1 373.500 4.633 10 0 FJAEMO Cc1ncc(C[N@@H+]2CCC[C@@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)s1 ZINC000019642154 211242760 /nfs/dbraw/zinc/24/27/60/211242760.db2.gz SRABPXSEPUDRHZ-CQSZACIVSA-N 1 1 368.424 4.565 10 0 FJAEMO Cc1ncc(C[N@H+]2CCC[C@@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)s1 ZINC000019642154 211242763 /nfs/dbraw/zinc/24/27/63/211242763.db2.gz SRABPXSEPUDRHZ-CQSZACIVSA-N 1 1 368.424 4.565 10 0 FJAEMO Cc1ccc(CN(C)C[C@@H]2CCC[N@@H+](CCc3ccc(Cl)cc3)C2)o1 ZINC000012003255 570604086 /nfs/dbraw/zinc/60/40/86/570604086.db2.gz LVFYKQNKFKZZPZ-IBGZPJMESA-N 1 1 360.929 4.628 10 0 FJAEMO C[C@H]1C[NH+](Cc2ccc3oc(-c4ccccc4Cl)nc3c2)C[C@H](C)O1 ZINC000226318663 209367220 /nfs/dbraw/zinc/36/72/20/209367220.db2.gz QUFCTYXBBBGDGF-KBPBESRZSA-N 1 1 356.853 4.757 10 0 FJAEMO COc1ccc(NC(=O)[C@@H](C)[NH2+][C@@H](C)c2ccc(Cl)cc2Cl)cc1 ZINC000008531648 207236774 /nfs/dbraw/zinc/23/67/74/207236774.db2.gz JZEVBIJWXNIPJW-NWDGAFQWSA-N 1 1 367.276 4.680 10 0 FJAEMO Cc1ccc(C[N@H+]2CC[C@H]3[C@H](CCC(=O)N3CC3CCCCC3)C2)c(C)c1 ZINC000012135804 207341313 /nfs/dbraw/zinc/34/13/13/207341313.db2.gz XDMZECFNBUJZMU-PKTZIBPZSA-N 1 1 368.565 4.697 10 0 FJAEMO Cc1cccc(-c2c[nH]nc2[C@H]2CCC[N@@H+](Cc3ccc4c(c3)CCO4)C2)c1 ZINC000012246387 207352086 /nfs/dbraw/zinc/35/20/86/207352086.db2.gz QVKGBHXXHNWNAV-NRFANRHFSA-N 1 1 373.500 4.700 10 0 FJAEMO CC[NH2+][C@@H](c1ccoc1C)c1cc(Br)ccc1Br ZINC000035541711 208130614 /nfs/dbraw/zinc/13/06/14/208130614.db2.gz YMCYCUAWTQRRDG-AWEZNQCLSA-N 1 1 373.088 4.812 10 0 FJAEMO COc1ccc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccc(C)cc2)cc1O ZINC000036347271 208156351 /nfs/dbraw/zinc/15/63/51/208156351.db2.gz DMTLDXVVNYSZMU-QHCPKHFHSA-N 1 1 362.473 4.506 10 0 FJAEMO COc1cc(C[N@@H+]2Cc3ccccc3O[C@@H](c3ccccc3)C2)ccc1O ZINC000020779883 220341355 /nfs/dbraw/zinc/34/13/55/220341355.db2.gz KRKHXHSVAYOIRX-HSZRJFAPSA-N 1 1 361.441 4.537 10 0 FJAEMO C[NH+]1CCN([C@H]2C[C@@H](c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1 ZINC000022036010 220373754 /nfs/dbraw/zinc/37/37/54/220373754.db2.gz MFYVODATWDJWNK-PXNSSMCTSA-N 1 1 361.316 4.818 10 0 FJAEMO COc1ccc2c(c1)O[C@H](C)C[N@@H+](Cc1cnc(-c3ccccc3)s1)C2 ZINC000064120767 221145429 /nfs/dbraw/zinc/14/54/29/221145429.db2.gz LRTPJLLHJIFLDF-OAHLLOKOSA-N 1 1 366.486 4.602 10 0 FJAEMO COc1ccc2c(c1)O[C@H](C)C[N@H+](Cc1cnc(-c3ccccc3)s1)C2 ZINC000064120767 221145436 /nfs/dbraw/zinc/14/54/36/221145436.db2.gz LRTPJLLHJIFLDF-OAHLLOKOSA-N 1 1 366.486 4.602 10 0 FJAEMO CC(C)(C)[C@]1(O)CC[N@H+]2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1 ZINC000003870316 560190766 /nfs/dbraw/zinc/19/07/66/560190766.db2.gz ZZJYIKPMDIWRSN-SLSDLSHTSA-N 1 1 361.529 4.845 10 0 in-vitro FJAEMO CCc1ccc([C@H](C)[NH2+][C@@H](C)c2ncc(Br)cc2F)cc1 ZINC000186917050 568009161 /nfs/dbraw/zinc/00/91/61/568009161.db2.gz VBYKOIBINRQXQP-RYUDHWBXSA-N 1 1 351.263 4.957 10 0 FJAEMO CC[C@H](C)NC(=O)[C@H]1C[C@H](c2cccc(C)c2)C[N@@H+](Cc2ccccc2)C1 ZINC000034711229 570532580 /nfs/dbraw/zinc/53/25/80/570532580.db2.gz NHJJMBUYWWFFOX-VJBMBRPKSA-N 1 1 364.533 4.515 10 0 FJAEMO O=c1c(C[N@@H+](Cc2cccnc2)C2CCCCCC2)coc2ccccc21 ZINC000055120614 571116671 /nfs/dbraw/zinc/11/66/71/571116671.db2.gz KRKYQWGIZWVCTR-UHFFFAOYSA-N 1 1 362.473 4.913 10 0 FJAEMO Cc1ccsc1C(=O)N1CC[C@]2(C1)CCC[N@@H+](CC1CCCCC1)C2 ZINC000014975814 220138621 /nfs/dbraw/zinc/13/86/21/220138621.db2.gz KMQIURZCFQRKBM-OAQYLSRUSA-N 1 1 360.567 4.565 10 0 FJAEMO COc1ccc(OC)c(-c2[nH+]c3cccc(C)n3c2NCc2ccccc2)c1 ZINC000004379201 207017170 /nfs/dbraw/zinc/01/71/70/207017170.db2.gz QLVLQZHXGDUHGL-UHFFFAOYSA-N 1 1 373.456 4.939 10 0 FJAEMO Brc1ccc(N2C=[NH+]c3ccc(Br)cc3C2)cc1 ZINC000098178199 532964928 /nfs/dbraw/zinc/96/49/28/532964928.db2.gz UHOOJWKYNBMPOV-UHFFFAOYSA-N 1 1 366.056 4.892 10 0 FJAEMO c1ccc2nc(C[N@H+]3CC[C@@H](c4ccnc(-c5ccncc5)c4)C3)ccc2c1 ZINC000065398627 221212191 /nfs/dbraw/zinc/21/21/91/221212191.db2.gz JBSHLVJQSJBWNN-OAQYLSRUSA-N 1 1 366.468 4.681 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2cccc(Cl)c2)cc1[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000226330205 132250491 /nfs/dbraw/zinc/25/04/91/132250491.db2.gz OLHRZCSWUGSHOF-KBPBESRZSA-N 1 1 371.912 4.965 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2cccc(Cl)c2)cc1[N@@H+]1CCC[C@H](C)C1 ZINC000226330252 132250514 /nfs/dbraw/zinc/25/05/14/132250514.db2.gz WVJLVNZDPLEVRN-ZDUSSCGKSA-N 1 1 357.885 4.719 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2cccc(Cl)c2)cc1[N@H+]1CCC[C@H](C)C1 ZINC000226330252 132250515 /nfs/dbraw/zinc/25/05/15/132250515.db2.gz WVJLVNZDPLEVRN-ZDUSSCGKSA-N 1 1 357.885 4.719 10 0 FJAEMO CC(C)CN(C(=O)OC(C)(C)C)[C@H]1CC[N@@H+](Cc2ccccc2)[C@H](C)C1 ZINC000073656624 519706706 /nfs/dbraw/zinc/70/67/06/519706706.db2.gz IKTCHJQTFZIPJZ-QUCCMNQESA-N 1 1 360.542 4.933 10 0 FJAEMO CCc1ccc([C@@H](C)[NH2+][C@H](C)c2ncc(Br)cc2F)cc1 ZINC000186917068 568009200 /nfs/dbraw/zinc/00/92/00/568009200.db2.gz VBYKOIBINRQXQP-VXGBXAGGSA-N 1 1 351.263 4.957 10 0 FJAEMO Cc1cc(C[N@@H+]2CCC[C@H](C)[C@@H]2C)c(C)cc1I ZINC000675075251 571061978 /nfs/dbraw/zinc/06/19/78/571061978.db2.gz JFZYMQFHOAWELA-FZMZJTMJSA-N 1 1 357.279 4.528 10 0 FJAEMO CC[C@H](C)[C@](C[NH3+])(CCCCN1CCOCC1)c1cccc2ccccc21 ZINC000005064568 219647848 /nfs/dbraw/zinc/64/78/48/219647848.db2.gz BTBBPAFAMRXQSL-GBXCKJPGSA-N 1 1 368.565 4.585 10 0 FJAEMO O=C(c1ccc(Cl)cc1)[C@H]1CCC[N@@H+](Cc2cc3ccccc3[nH]2)C1 ZINC000012573381 220008676 /nfs/dbraw/zinc/00/86/76/220008676.db2.gz GGRZQXSRAWBTHR-KRWDZBQOSA-N 1 1 352.865 4.916 10 0 FJAEMO Cc1ccc(-c2nc(C[N@@H+](C)Cc3ccc4nccnc4c3)c(C)o2)s1 ZINC000013596988 220076998 /nfs/dbraw/zinc/07/69/98/220076998.db2.gz FCUWOTFNWPSOIL-UHFFFAOYSA-N 1 1 364.474 4.595 10 0 FJAEMO Cc1ccc(-c2nc(C[N@H+](C)Cc3ccc4nccnc4c3)c(C)o2)s1 ZINC000013596988 220077001 /nfs/dbraw/zinc/07/70/01/220077001.db2.gz FCUWOTFNWPSOIL-UHFFFAOYSA-N 1 1 364.474 4.595 10 0 FJAEMO C[NH2+][C@@H](c1cc(C)oc1C)c1cc(Br)ccc1Br ZINC000035467127 208125484 /nfs/dbraw/zinc/12/54/84/208125484.db2.gz VBQIIWMSLGHTRZ-AWEZNQCLSA-N 1 1 373.088 4.730 10 0 FJAEMO COc1ccc(C[N@H+]2CCCn3cccc3[C@H]2c2ccc(C)cc2)cc1O ZINC000036347270 208155429 /nfs/dbraw/zinc/15/54/29/208155429.db2.gz DMTLDXVVNYSZMU-HSZRJFAPSA-N 1 1 362.473 4.506 10 0 FJAEMO C[NH+]1CCN([C@H]2C[C@H](c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1 ZINC000022036013 220374004 /nfs/dbraw/zinc/37/40/04/220374004.db2.gz MFYVODATWDJWNK-XLIONFOSSA-N 1 1 361.316 4.818 10 0 FJAEMO FC(F)(F)c1nc2ccccc2n1C[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000095076863 209018430 /nfs/dbraw/zinc/01/84/30/209018430.db2.gz SHUCNOWEBMXKMO-MRXNPFEDSA-N 1 1 359.395 4.577 10 0 FJAEMO CC[N@@H+](Cc1ccccc1-c1nc(C)c(C)c(=O)[nH]1)C1CCCCCC1 ZINC000063856610 221143067 /nfs/dbraw/zinc/14/30/67/221143067.db2.gz LDTZJRKAYMOVDS-UHFFFAOYSA-N 1 1 353.510 4.598 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccc(Cl)cc2)cc1[N@@H+]1CCC[C@H](C)C1 ZINC000226330461 132250521 /nfs/dbraw/zinc/25/05/21/132250521.db2.gz FSNKMFRTSAEAFI-ZDUSSCGKSA-N 1 1 357.885 4.719 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccc(Cl)cc2)cc1[N@H+]1CCC[C@H](C)C1 ZINC000226330461 132250522 /nfs/dbraw/zinc/25/05/22/132250522.db2.gz FSNKMFRTSAEAFI-ZDUSSCGKSA-N 1 1 357.885 4.719 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccccc2Cl)cc1[N@@H+]1CCC[C@H](C)C1 ZINC000226330136 132250610 /nfs/dbraw/zinc/25/06/10/132250610.db2.gz VXASWLLESODAMG-ZDUSSCGKSA-N 1 1 357.885 4.719 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccccc2Cl)cc1[N@H+]1CCC[C@H](C)C1 ZINC000226330136 132250613 /nfs/dbraw/zinc/25/06/13/132250613.db2.gz VXASWLLESODAMG-ZDUSSCGKSA-N 1 1 357.885 4.719 10 0 FJAEMO CC(C)(C)[C@]1(O)CC[N@H+]2C[C@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1 ZINC000013816290 560220541 /nfs/dbraw/zinc/22/05/41/560220541.db2.gz ZZJYIKPMDIWRSN-FBLLAGFSSA-N 1 1 361.529 4.845 10 0 in-vitro FJAEMO CC[C@H](C)NC(=O)[C@@H]1C[C@H](c2cccc(C)c2)C[N@@H+](Cc2ccccc2)C1 ZINC000034711227 570532650 /nfs/dbraw/zinc/53/26/50/570532650.db2.gz NHJJMBUYWWFFOX-AJSBUHFISA-N 1 1 364.533 4.515 10 0 FJAEMO COc1ccc2cc(C[N@H+](C)Cc3ccno3)c(-c3cccc(C)c3)nc2c1 ZINC000072462694 571217229 /nfs/dbraw/zinc/21/72/29/571217229.db2.gz VLQIRDYEGJGTPL-UHFFFAOYSA-N 1 1 373.456 4.839 10 0 FJAEMO COc1ccc2cc(C[N@@H+](C)Cc3ccno3)c(-c3cccc(C)c3)nc2c1 ZINC000072462694 571217232 /nfs/dbraw/zinc/21/72/32/571217232.db2.gz VLQIRDYEGJGTPL-UHFFFAOYSA-N 1 1 373.456 4.839 10 0 FJAEMO COc1ccccc1C[N@@H+]1CCCn2cccc2[C@@H]1c1ccccc1F ZINC000036347829 571249060 /nfs/dbraw/zinc/24/90/60/571249060.db2.gz MDZWJKLDGBLPOV-QFIPXVFZSA-N 1 1 350.437 4.631 10 0 FJAEMO COc1ccccc1C[N@H+]1CCCn2cccc2[C@@H]1c1ccccc1F ZINC000036347829 571249061 /nfs/dbraw/zinc/24/90/61/571249061.db2.gz MDZWJKLDGBLPOV-QFIPXVFZSA-N 1 1 350.437 4.631 10 0 FJAEMO CCNc1c2c([nH+]c3c(Br)ccc(Br)c13)CCC2 ZINC000104001713 209257810 /nfs/dbraw/zinc/25/78/10/209257810.db2.gz DTIRLICVZBSPTL-UHFFFAOYSA-N 1 1 370.088 4.680 10 0 FJAEMO COc1ccc2nc(C[N@H+](Cc3ccccc3)Cc3ccncc3)ccc2c1 ZINC000013989247 220100113 /nfs/dbraw/zinc/10/01/13/220100113.db2.gz ILICUSGSAJPCSY-UHFFFAOYSA-N 1 1 369.468 4.841 10 0 FJAEMO COc1ccc2nc(C[N@@H+](Cc3ccccc3)Cc3ccncc3)ccc2c1 ZINC000013989247 220100115 /nfs/dbraw/zinc/10/01/15/220100115.db2.gz ILICUSGSAJPCSY-UHFFFAOYSA-N 1 1 369.468 4.841 10 0 FJAEMO CC[C@@H](C)[C@@](C[NH3+])(CCCCN1CCOCC1)c1cccc2ccccc21 ZINC000005064569 206800487 /nfs/dbraw/zinc/80/04/87/206800487.db2.gz BTBBPAFAMRXQSL-YKSBVNFPSA-N 1 1 368.565 4.585 10 0 FJAEMO NC(=O)c1ccc([C@H]2CCC[N@H+]2Cc2ccc(-c3ccccc3)s2)s1 ZINC000023251797 207841172 /nfs/dbraw/zinc/84/11/72/207841172.db2.gz FMGSVHSKOSENGX-MRXNPFEDSA-N 1 1 368.527 4.913 10 0 FJAEMO Oc1ccc(C[C@@H](c2ccccc2)[NH+]2CCN(C3CCCCC3)CC2)cc1 ZINC000039233831 208287060 /nfs/dbraw/zinc/28/70/60/208287060.db2.gz KTTKNWVMAWKNFO-DEOSSOPVSA-N 1 1 364.533 4.626 10 0 FJAEMO FC(F)(F)c1nc2ccccc2n1C[C@@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000095076854 209018106 /nfs/dbraw/zinc/01/81/06/209018106.db2.gz LLNYVNYXCAUIOA-QGZVFWFLSA-N 1 1 373.422 4.967 10 0 FJAEMO FC(F)(F)c1nc2ccccc2n1C[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000095076862 209018394 /nfs/dbraw/zinc/01/83/94/209018394.db2.gz SHUCNOWEBMXKMO-INIZCTEOSA-N 1 1 359.395 4.577 10 0 FJAEMO C[N@H+](Cc1cccc(Br)c1)Cc1ccccc1Br ZINC000070136264 221331380 /nfs/dbraw/zinc/33/13/80/221331380.db2.gz KMCVYWZTGYOUNO-UHFFFAOYSA-N 1 1 369.100 4.844 10 0 FJAEMO C[N@@H+](Cc1cccc(Br)c1)Cc1ccccc1Br ZINC000070136264 221331383 /nfs/dbraw/zinc/33/13/83/221331383.db2.gz KMCVYWZTGYOUNO-UHFFFAOYSA-N 1 1 369.100 4.844 10 0 FJAEMO CN1CC[NH+](CCCN2c3ccccc3Sc3c(Cl)cccc32)CC1 ZINC000077285739 132178767 /nfs/dbraw/zinc/17/87/67/132178767.db2.gz FRPMPGQTRXUECE-UHFFFAOYSA-N 1 1 373.953 4.580 10 0 in-vitro FJAEMO Cc1cc(N)c(NC(=O)c2ccccc2Cl)cc1[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000226330188 132250423 /nfs/dbraw/zinc/25/04/23/132250423.db2.gz QOMYHLOYEMUXJR-KBPBESRZSA-N 1 1 371.912 4.965 10 0 FJAEMO O=c1[nH]c2cc(F)ccc2cc1C[N@@H+](Cc1ccsc1)Cc1ccco1 ZINC000055099202 571116088 /nfs/dbraw/zinc/11/60/88/571116088.db2.gz QRBCTQIEDQBMQL-UHFFFAOYSA-N 1 1 368.433 4.524 10 0 FJAEMO O=c1[nH]c2cc(F)ccc2cc1C[N@H+](Cc1ccsc1)Cc1ccco1 ZINC000055099202 571116090 /nfs/dbraw/zinc/11/60/90/571116090.db2.gz QRBCTQIEDQBMQL-UHFFFAOYSA-N 1 1 368.433 4.524 10 0 FJAEMO Cc1ccc(C[N@H+](Cc2cccn2-c2cccnc2)Cc2ccncc2)s1 ZINC000055360005 571119953 /nfs/dbraw/zinc/11/99/53/571119953.db2.gz FFVBVBLACLQFNS-UHFFFAOYSA-N 1 1 374.513 4.840 10 0 FJAEMO Cc1ccc(C[N@@H+](Cc2cccn2-c2cccnc2)Cc2ccncc2)s1 ZINC000055360005 571119955 /nfs/dbraw/zinc/11/99/55/571119955.db2.gz FFVBVBLACLQFNS-UHFFFAOYSA-N 1 1 374.513 4.840 10 0 FJAEMO CC[N@H+](Cc1ccncc1)Cc1cnc(-c2ccc3ccccc3c2)nc1 ZINC000055413501 571120687 /nfs/dbraw/zinc/12/06/87/571120687.db2.gz ABVLOJVFYWPAES-UHFFFAOYSA-N 1 1 354.457 4.714 10 0 FJAEMO CC[N@@H+](Cc1ccncc1)Cc1cnc(-c2ccc3ccccc3c2)nc1 ZINC000055413501 571120690 /nfs/dbraw/zinc/12/06/90/571120690.db2.gz ABVLOJVFYWPAES-UHFFFAOYSA-N 1 1 354.457 4.714 10 0 FJAEMO CCc1[nH]c(CN2CCc3c4ccccc4[nH]c3[C@H]2C(C)(C)C)c(C)[nH+]1 ZINC000012444450 219997603 /nfs/dbraw/zinc/99/76/03/219997603.db2.gz LPYRBSLPNHRENG-NRFANRHFSA-N 1 1 350.510 4.907 10 0 FJAEMO COc1ccc([C@@H](C)[N@H+](C)Cc2nc(-c3cccc(F)c3)oc2C)cc1 ZINC000012578096 220009374 /nfs/dbraw/zinc/00/93/74/220009374.db2.gz FWFYONSBZPCGCC-CQSZACIVSA-N 1 1 354.425 4.991 10 0 FJAEMO COc1ccc([C@@H](C)[N@@H+](C)Cc2nc(-c3cccc(F)c3)oc2C)cc1 ZINC000012578096 220009377 /nfs/dbraw/zinc/00/93/77/220009377.db2.gz FWFYONSBZPCGCC-CQSZACIVSA-N 1 1 354.425 4.991 10 0 FJAEMO COc1ccccc1C[NH2+][C@@H](Cc1cccs1)c1nc(C)c(C)s1 ZINC000019559652 220270670 /nfs/dbraw/zinc/27/06/70/220270670.db2.gz DNNGXCBCELSZIY-KRWDZBQOSA-N 1 1 358.532 4.904 10 0 FJAEMO CCCC(O)(CCC)c1ccc(C[N@H+](CCOC)Cc2ccsc2)o1 ZINC000036202692 208150582 /nfs/dbraw/zinc/15/05/82/208150582.db2.gz QZVOYVYISYBXFJ-UHFFFAOYSA-N 1 1 365.539 4.778 10 0 FJAEMO CCCC(O)(CCC)c1ccc(C[N@@H+](CCOC)Cc2ccsc2)o1 ZINC000036202692 208150591 /nfs/dbraw/zinc/15/05/91/208150591.db2.gz QZVOYVYISYBXFJ-UHFFFAOYSA-N 1 1 365.539 4.778 10 0 FJAEMO Oc1ccc(C[C@H](c2ccccc2)[NH+]2CCN(C3CCCCC3)CC2)cc1 ZINC000039233830 208287213 /nfs/dbraw/zinc/28/72/13/208287213.db2.gz KTTKNWVMAWKNFO-XMMPIXPASA-N 1 1 364.533 4.626 10 0 FJAEMO C[N@H+]1C[C@@H](c2ccccc2O)[C@H](c2cc(Cl)ccc2Br)C1 ZINC000065743344 221236185 /nfs/dbraw/zinc/23/61/85/221236185.db2.gz GSHVIOLHJDDSSY-GJZGRUSLSA-N 1 1 366.686 4.621 10 0 in-vitro FJAEMO CCN(CC)CC[NH2+]Cc1cc(Cl)ccc1OCc1ccc(C)cc1 ZINC000020875185 520686871 /nfs/dbraw/zinc/68/68/71/520686871.db2.gz FDSUOMNCVFEZTG-UHFFFAOYSA-N 1 1 360.929 4.659 10 0 FJAEMO CCc1ccc([C@@H](C)[NH2+][C@@H](C)c2ncc(Br)cc2F)cc1 ZINC000186917039 568009185 /nfs/dbraw/zinc/00/91/85/568009185.db2.gz VBYKOIBINRQXQP-NEPJUHHUSA-N 1 1 351.263 4.957 10 0 FJAEMO C[C@@H]1C[NH+](Cc2ccc3oc(-c4ccccc4Cl)nc3c2)C[C@@H](C)O1 ZINC000226318651 209367268 /nfs/dbraw/zinc/36/72/68/209367268.db2.gz QUFCTYXBBBGDGF-ZIAGYGMSSA-N 1 1 356.853 4.757 10 0 FJAEMO C[NH2+][C@H](c1cc(C)oc1C)c1cc(Br)ccc1Br ZINC000035467128 208126716 /nfs/dbraw/zinc/12/67/16/208126716.db2.gz VBQIIWMSLGHTRZ-CQSZACIVSA-N 1 1 373.088 4.730 10 0 FJAEMO CC[NH2+][C@H](c1ccc(C)o1)c1cc(Br)ccc1Br ZINC000035541690 208130715 /nfs/dbraw/zinc/13/07/15/208130715.db2.gz IPVFKVYVOOUXGZ-AWEZNQCLSA-N 1 1 373.088 4.812 10 0 FJAEMO CC[NH2+][C@@H](c1ccc(C)o1)c1cc(Br)ccc1Br ZINC000035541689 208131474 /nfs/dbraw/zinc/13/14/74/208131474.db2.gz IPVFKVYVOOUXGZ-CQSZACIVSA-N 1 1 373.088 4.812 10 0 FJAEMO C[C@H](c1cccs1)[N@@H+](C)C[C@H](O)COc1ccc(-c2ccccc2)cc1 ZINC000034894785 208113585 /nfs/dbraw/zinc/11/35/85/208113585.db2.gz CJIWJJMKLTZWPN-XLIONFOSSA-N 1 1 367.514 4.848 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccc(Cl)cc2)cc1[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000226330509 132250487 /nfs/dbraw/zinc/25/04/87/132250487.db2.gz NAOFDRSICMKMAT-KBPBESRZSA-N 1 1 371.912 4.965 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccc(Cl)cc2)cc1[N@@H+]1CCC[C@@H](C)C1 ZINC000226330454 132250561 /nfs/dbraw/zinc/25/05/61/132250561.db2.gz FSNKMFRTSAEAFI-CYBMUJFWSA-N 1 1 357.885 4.719 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccc(Cl)cc2)cc1[N@H+]1CCC[C@@H](C)C1 ZINC000226330454 132250563 /nfs/dbraw/zinc/25/05/63/132250563.db2.gz FSNKMFRTSAEAFI-CYBMUJFWSA-N 1 1 357.885 4.719 10 0 FJAEMO C[N@H+]1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2Cc2ccccc2)C1 ZINC000080213497 221695682 /nfs/dbraw/zinc/69/56/82/221695682.db2.gz NKRIFCDXTFTLAZ-UHFFFAOYSA-N 1 1 371.406 4.605 10 0 FJAEMO NC(=O)c1ccc([C@@H]2CCC[N@H+]2Cc2ccc(-c3ccccc3)s2)s1 ZINC000023251794 571237310 /nfs/dbraw/zinc/23/73/10/571237310.db2.gz FMGSVHSKOSENGX-INIZCTEOSA-N 1 1 368.527 4.913 10 0 FJAEMO Clc1ccc(C[N@H+]2CCC[C@H](Nc3cccc4cnccc43)C2)cc1 ZINC000028642270 581098787 /nfs/dbraw/zinc/09/87/87/581098787.db2.gz AHBYTGBWKOEDEE-IBGZPJMESA-N 1 1 351.881 4.965 10 0 FJAEMO Cc1ccc([C@@H]2CN(C(=O)CC(C)C)C[C@H]2C[N@@H+](C)C2CCCCC2)cc1 ZINC000096281450 209148827 /nfs/dbraw/zinc/14/88/27/209148827.db2.gz AXWKAMPAVRVVRJ-GGAORHGYSA-N 1 1 370.581 4.848 10 0 FJAEMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)Oc1ccccc1 ZINC000013532669 220072520 /nfs/dbraw/zinc/07/25/20/220072520.db2.gz AAEKULYONKUBOZ-NBYUQASBSA-N 1 1 355.865 4.512 10 0 in-vitro FJAEMO CCn1cc(C[N@@H+]2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cn1 ZINC000013596742 220077516 /nfs/dbraw/zinc/07/75/16/220077516.db2.gz BRTPNLRCUUTWTR-QHCPKHFHSA-N 1 1 373.500 4.665 10 0 FJAEMO CCn1cc(C[N@H+]2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cn1 ZINC000013596742 220077518 /nfs/dbraw/zinc/07/75/18/220077518.db2.gz BRTPNLRCUUTWTR-QHCPKHFHSA-N 1 1 373.500 4.665 10 0 FJAEMO Cc1ccsc1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2cccc(F)c2)C1 ZINC000015005427 220139581 /nfs/dbraw/zinc/13/95/81/220139581.db2.gz LGXHZTYIDBAMDV-INIZCTEOSA-N 1 1 355.482 4.965 10 0 FJAEMO Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(/C=C/Cc2ccccc2)[nH+]1 ZINC000016926442 220197309 /nfs/dbraw/zinc/19/73/09/220197309.db2.gz WHXPNOOZKDOQEX-XBXARRHUSA-N 1 1 371.271 4.871 10 0 FJAEMO Cc1ccccc1-c1ncc(C[N@H+]2CCC[C@@H](Nc3ccccc3)C2)cn1 ZINC000012308640 207359185 /nfs/dbraw/zinc/35/91/85/207359185.db2.gz PFRYBMOBQDWTEM-OAQYLSRUSA-N 1 1 358.489 4.529 10 0 FJAEMO COc1ccccc1[C@H]1c2cccn2CCC[N@H+]1Cc1ccc(F)cc1 ZINC000036347705 208154645 /nfs/dbraw/zinc/15/46/45/208154645.db2.gz BCCPRZZZTPWKCS-QFIPXVFZSA-N 1 1 350.437 4.631 10 0 FJAEMO COc1ccccc1[C@H]1c2cccn2CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000036347705 208154654 /nfs/dbraw/zinc/15/46/54/208154654.db2.gz BCCPRZZZTPWKCS-QFIPXVFZSA-N 1 1 350.437 4.631 10 0 FJAEMO Cc1nccc(NC(=O)c2cccc(C[N@@H+](C)[C@H](C)c3cccnc3)c2)c1C ZINC000067894447 221300794 /nfs/dbraw/zinc/30/07/94/221300794.db2.gz HOLXDLYQRPXNEL-GOSISDBHSA-N 1 1 374.488 4.539 10 0 FJAEMO Cc1nccc(NC(=O)c2cccc(C[N@H+](C)[C@H](C)c3cccnc3)c2)c1C ZINC000067894447 221300800 /nfs/dbraw/zinc/30/08/00/221300800.db2.gz HOLXDLYQRPXNEL-GOSISDBHSA-N 1 1 374.488 4.539 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccc(Cl)cc2)cc1[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC000226330500 132250536 /nfs/dbraw/zinc/25/05/36/132250536.db2.gz NAOFDRSICMKMAT-OKILXGFUSA-N 1 1 371.912 4.965 10 0 FJAEMO Cc1cc(N)c(NC(=O)c2ccc(Cl)cc2)cc1[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000226330500 132250537 /nfs/dbraw/zinc/25/05/37/132250537.db2.gz NAOFDRSICMKMAT-OKILXGFUSA-N 1 1 371.912 4.965 10 0 FJAEMO Clc1ccc(CN2CCC[C@]23CCC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000096071386 222012435 /nfs/dbraw/zinc/01/24/35/222012435.db2.gz BMOYMFXRDYIDFF-QFIPXVFZSA-N 1 1 354.925 4.971 10 0 FJAEMO Clc1ccc(C[N@@H+]2CCC[C@]23CCCN(Cc2ccccc2)C3)cc1 ZINC000096071386 222012437 /nfs/dbraw/zinc/01/24/37/222012437.db2.gz BMOYMFXRDYIDFF-QFIPXVFZSA-N 1 1 354.925 4.971 10 0 FJAEMO Clc1ccc(C[N@H+]2CCC[C@]23CCCN(Cc2ccccc2)C3)cc1 ZINC000096071386 222012440 /nfs/dbraw/zinc/01/24/40/222012440.db2.gz BMOYMFXRDYIDFF-QFIPXVFZSA-N 1 1 354.925 4.971 10 0 FJAEMO C[N@@H+]1CCCC[C@@H]1CNc1c(Cl)cc(Br)cc1Cl ZINC000104037291 222348938 /nfs/dbraw/zinc/34/89/38/222348938.db2.gz ZXFDNERNDASNGY-SNVBAGLBSA-N 1 1 352.103 4.652 10 0 FJAEMO C[N@H+]1CCCC[C@@H]1CNc1c(Cl)cc(Br)cc1Cl ZINC000104037291 222348941 /nfs/dbraw/zinc/34/89/41/222348941.db2.gz ZXFDNERNDASNGY-SNVBAGLBSA-N 1 1 352.103 4.652 10 0 FJAEMO Cc1cc(C[N@@H+]2CCC[C@H](C)[C@H]2C)c(C)cc1I ZINC000675075253 571272480 /nfs/dbraw/zinc/27/24/80/571272480.db2.gz JFZYMQFHOAWELA-SMDDNHRTSA-N 1 1 357.279 4.528 10 0 FJAEMO Clc1ccc(C[N@H+]2CCC[C@@H](Nc3cccc4cnccc43)C2)cc1 ZINC000028642268 581098822 /nfs/dbraw/zinc/09/88/22/581098822.db2.gz AHBYTGBWKOEDEE-LJQANCHMSA-N 1 1 351.881 4.965 10 0 FJAEMO Clc1ccc(CN2CCC[C@@]23CCC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000096071387 209107401 /nfs/dbraw/zinc/10/74/01/209107401.db2.gz BMOYMFXRDYIDFF-JOCHJYFZSA-N 1 1 354.925 4.971 10 0 FJAEMO Clc1ccc(C[N@@H+]2CCC[C@@]23CCCN(Cc2ccccc2)C3)cc1 ZINC000096071387 209107402 /nfs/dbraw/zinc/10/74/02/209107402.db2.gz BMOYMFXRDYIDFF-JOCHJYFZSA-N 1 1 354.925 4.971 10 0 FJAEMO Clc1ccc(C[N@H+]2CCC[C@@]23CCCN(Cc2ccccc2)C3)cc1 ZINC000096071387 209107405 /nfs/dbraw/zinc/10/74/05/209107405.db2.gz BMOYMFXRDYIDFF-JOCHJYFZSA-N 1 1 354.925 4.971 10 0 FJAEMO Cc1ccc2[nH+]c(-c3ccc4c(c3)OCO4)c(NCc3ccccc3)n2c1 ZINC000004382733 207016508 /nfs/dbraw/zinc/01/65/08/207016508.db2.gz ZRRAKAUXCADFSN-UHFFFAOYSA-N 1 1 357.413 4.651 10 0 FJAEMO COc1cc2c(cc1OC)[C@@H]1C[C@H](c3ccc(Cl)cc3)CC[N@H+]1CC2 ZINC000006017858 207126524 /nfs/dbraw/zinc/12/65/24/207126524.db2.gz GMZAHGCTRHHQKR-BEFAXECRSA-N 1 1 357.881 4.834 10 0 in-man FJAEMO O=C(c1ccc(Cl)cc1)[C@@H]1CCC[N@@H+](Cc2cc3ccccc3[nH]2)C1 ZINC000012573369 207395862 /nfs/dbraw/zinc/39/58/62/207395862.db2.gz GGRZQXSRAWBTHR-QGZVFWFLSA-N 1 1 352.865 4.916 10 0 FJAEMO Cc1ccc(N(CC(=O)c2ccc(OC(F)F)cc2)C2=[NH+]CCCC2)cc1 ZINC000032604226 208034701 /nfs/dbraw/zinc/03/47/01/208034701.db2.gz HOWAAWIQYHTSQA-UHFFFAOYSA-N 1 1 372.415 4.868 10 0 FJAEMO Cc1cccc(C[NH2+]Cc2cccnc2Oc2cccc(C(F)(F)F)c2)n1 ZINC000055199047 208468515 /nfs/dbraw/zinc/46/85/15/208468515.db2.gz JGLUCQRHFVXOMN-UHFFFAOYSA-N 1 1 373.378 4.886 10 0 FJAEMO COc1cccc([C@H](C)NC(=O)c2cc3c(s2)C[N@H+](C2CCCC2)C3)c1 ZINC000065238998 221184553 /nfs/dbraw/zinc/18/45/53/221184553.db2.gz ZZFOUDSOVVIVRQ-AWEZNQCLSA-N 1 1 370.518 4.506 10 0 FJAEMO Cc1ccc([C@@H]2CN(C(=O)CC(C)C)C[C@@H]2C[N@@H+](C)C2CCCCC2)cc1 ZINC000096281448 222109233 /nfs/dbraw/zinc/10/92/33/222109233.db2.gz AXWKAMPAVRVVRJ-GMAHTHKFSA-N 1 1 370.581 4.848 10 0 FJAEMO CCc1ccc([C@H](C)[NH2+][C@H](C)c2ncc(Br)cc2F)cc1 ZINC000186917086 568009256 /nfs/dbraw/zinc/00/92/56/568009256.db2.gz VBYKOIBINRQXQP-NWDGAFQWSA-N 1 1 351.263 4.957 10 0 FJAEMO CC[C@H](C)NC(=O)[C@H]1C[C@@H](c2cccc(C)c2)C[N@@H+](Cc2ccccc2)C1 ZINC000105045528 570867030 /nfs/dbraw/zinc/86/70/30/570867030.db2.gz NHJJMBUYWWFFOX-PMOQBDJRSA-N 1 1 364.533 4.515 10 0 FJAEMO Cc1cc(C[N@@H+]2CCC[C@@H](C)[C@H]2C)c(C)cc1I ZINC000675075250 571272437 /nfs/dbraw/zinc/27/24/37/571272437.db2.gz JFZYMQFHOAWELA-BXUZGUMPSA-N 1 1 357.279 4.528 10 0 FJAEMO