smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN([C@H]2CC[N@H+](Cc3ccc(N4CCOCC4)cc3)C2)CC1 ZINC000093132929 524958178 /nfs/dbraw/zinc/95/81/78/524958178.db2.gz QIADKVSWTFSYDF-NRFANRHFSA-N 1 1 358.530 1.735 10 10 FDCEMO CCN1CCN([C@H]2CC[N@@H+](Cc3ccc(N4CCOCC4)cc3)C2)CC1 ZINC000093132929 524958184 /nfs/dbraw/zinc/95/81/84/524958184.db2.gz QIADKVSWTFSYDF-NRFANRHFSA-N 1 1 358.530 1.735 10 10 FDCEMO C[C@@H]1CN(C(=O)NCc2ccc3c(c2)CCCN3C)C[C@H]1[NH+]1CCOCC1 ZINC000175730997 524997517 /nfs/dbraw/zinc/99/75/17/524997517.db2.gz LPXKGIVFGIFMDZ-OXQOHEQNSA-N 1 1 372.513 1.931 10 10 FDCEMO Cc1ccc(C(=O)NC[C@H](O)C[N@H+]2CCc3ccccc3C2)c(O)c1O ZINC000182619316 535834842 /nfs/dbraw/zinc/83/48/42/535834842.db2.gz SJPOZTSNSFYHEI-INIZCTEOSA-N 1 1 356.422 1.555 10 10 FDCEMO CC[N@H+](Cc1cc(Br)ccc1O)C[C@@H](O)CN1CCCC1=O ZINC000076118448 671423093 /nfs/dbraw/zinc/42/30/93/671423093.db2.gz QGIXZUFXWBHFIN-CQSZACIVSA-N 1 1 371.275 1.960 10 10 FDCEMO COc1ccc(N2CCN(C(=O)CN3CCC[N@H+](C4CC4)CC3)CC2)cc1 ZINC000061040977 522436552 /nfs/dbraw/zinc/43/65/52/522436552.db2.gz TUMFZZSZJFAOFE-UHFFFAOYSA-N 1 1 372.513 1.514 10 10 FDCEMO CN(C)c1ccc(CN(C)C(=O)C[N@H+]2CC[C@H](N3CCOCC3)C2)cc1 ZINC000173925829 524484086 /nfs/dbraw/zinc/48/40/86/524484086.db2.gz VDQRFCULSXEOOQ-IBGZPJMESA-N 1 1 360.502 1.118 10 10 FDCEMO CCOC(=O)c1cnn2c1[nH]c(CN1C[C@@H]3CCC[N@H+]3C[C@@H]1C)cc2=O ZINC000113269707 524659413 /nfs/dbraw/zinc/65/94/13/524659413.db2.gz FODPGVGJCNJAQS-JSGCOSHPSA-N 1 1 359.430 1.280 10 10 FDCEMO CC[C@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)CC[N@H+]1C[C@@H](C)O ZINC000106103626 525589388 /nfs/dbraw/zinc/58/93/88/525589388.db2.gz RGZPXSIIEMVBAR-AEFFLSMTSA-N 1 1 362.518 1.146 10 10 FDCEMO CC[C@@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)CC[N@H+]1CCOC ZINC000106115385 525606242 /nfs/dbraw/zinc/60/62/42/525606242.db2.gz KZPACZICPYEIKJ-GOSISDBHSA-N 1 1 362.518 1.411 10 10 FDCEMO CCOc1ccc(O)c(C[N@H+]2CC[C@@H](S(=O)(=O)N3CCCC3)C2)c1 ZINC000092045003 524832706 /nfs/dbraw/zinc/83/27/06/524832706.db2.gz SYPPWDUHWKVGQG-MRXNPFEDSA-N 1 1 354.472 1.791 10 10 FDCEMO C[C@@H]1C[N@@H+](CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@@H]1N1CCOCC1 ZINC000177236845 525260476 /nfs/dbraw/zinc/26/04/76/525260476.db2.gz POACWZDJTSRVSJ-XLIONFOSSA-N 1 1 374.529 1.364 10 10 FDCEMO COCC[N@@H+]1CCN(C(=O)NCCCSc2nccs2)C[C@@H]1C ZINC000154688496 671926864 /nfs/dbraw/zinc/92/68/64/671926864.db2.gz WUYLDXXJQJEVQI-ZDUSSCGKSA-N 1 1 358.533 1.987 10 10 FDCEMO COCC[N@H+]1CCN(C(=O)NCCCSc2nccs2)C[C@@H]1C ZINC000154688496 671926867 /nfs/dbraw/zinc/92/68/67/671926867.db2.gz WUYLDXXJQJEVQI-ZDUSSCGKSA-N 1 1 358.533 1.987 10 10 FDCEMO Oc1cc2c(cc1CN1CC[NH+](C[C@@H](O)c3ccccc3)CC1)OCO2 ZINC000118954482 525586496 /nfs/dbraw/zinc/58/64/96/525586496.db2.gz FJSHCVFHLOUPJB-GOSISDBHSA-N 1 1 356.422 1.972 10 10 FDCEMO CC[N@H+](Cc1cc(Br)ccc1O)C[C@H](O)CN1CCCC1=O ZINC000076118447 671423170 /nfs/dbraw/zinc/42/31/70/671423170.db2.gz QGIXZUFXWBHFIN-AWEZNQCLSA-N 1 1 371.275 1.960 10 10 FDCEMO COCCNc1[nH+]cnc(N2CCN(c3ccc(OC)cc3)CC2)c1N ZINC000040727809 136120267 /nfs/dbraw/zinc/12/02/67/136120267.db2.gz NRDJNHKTXUZREJ-UHFFFAOYSA-N 1 1 358.446 1.452 10 10 FDCEMO CCOC(=O)c1cnn2c1[nH]c(CN(C)C[C@H]1CCC[N@H+]1CC)cc2=O ZINC000177712424 525335010 /nfs/dbraw/zinc/33/50/10/525335010.db2.gz MFFMXMNTLBCURW-CQSZACIVSA-N 1 1 361.446 1.528 10 10 FDCEMO CCOC(=O)c1cnn2c1[nH]c(CN1C[C@H]3CCC[N@H+]3C[C@H]1C)cc2=O ZINC000247000848 537066578 /nfs/dbraw/zinc/06/65/78/537066578.db2.gz FODPGVGJCNJAQS-TZMCWYRMSA-N 1 1 359.430 1.280 10 10 FDCEMO CCn1cnnc1[C@@H]1CCC[N@H+](CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000103477266 525358466 /nfs/dbraw/zinc/35/84/66/525358466.db2.gz NLBYRHKFXQDWMN-QGZVFWFLSA-N 1 1 370.501 1.860 10 10 FDCEMO CCn1cnnc1[C@@H]1CCC[N@@H+](CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000103477266 525358476 /nfs/dbraw/zinc/35/84/76/525358476.db2.gz NLBYRHKFXQDWMN-QGZVFWFLSA-N 1 1 370.501 1.860 10 10 FDCEMO COc1ccc(N2CCN(C(=O)CN3CC[N@H+]4CCC[C@@H]4C3)CC2)cc1 ZINC000178631165 525454712 /nfs/dbraw/zinc/45/47/12/525454712.db2.gz KHOTZWHXNJECIL-GOSISDBHSA-N 1 1 358.486 1.124 10 10 FDCEMO CN(C)c1ccc(CNC(=O)C[NH+]2CCC(c3ccnn3C)CC2)cc1 ZINC000195502712 537415942 /nfs/dbraw/zinc/41/59/42/537415942.db2.gz VHZGGEWWAGMCKU-UHFFFAOYSA-N 1 1 355.486 1.982 10 10 FDCEMO C[C@@H](O)C[N@H+]1CCN(C(=O)NCCCSc2nccs2)C[C@H]1C ZINC000186440006 672272563 /nfs/dbraw/zinc/27/25/63/672272563.db2.gz OYVWEFNAIFRWRW-CHWSQXEVSA-N 1 1 358.533 1.722 10 10 FDCEMO CN1C(=O)/C(=C/c2ccc(C(=O)N3CC[NH+](C)CC3)cc2)SC1=S ZINC000033939704 208102771 /nfs/dbraw/zinc/10/27/71/208102771.db2.gz MMDUYKUKKYRJKO-KAMYIIQDSA-N 1 1 361.492 1.905 10 10 FDCEMO CCOc1ccc(O)c(C[N@H+]2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1 ZINC000092045002 524832511 /nfs/dbraw/zinc/83/25/11/524832511.db2.gz SYPPWDUHWKVGQG-INIZCTEOSA-N 1 1 354.472 1.791 10 10 FDCEMO CC[C@@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)CC[N@H+]1C[C@@H](C)O ZINC000106103625 525588702 /nfs/dbraw/zinc/58/87/02/525588702.db2.gz RGZPXSIIEMVBAR-SJLPKXTDSA-N 1 1 362.518 1.146 10 10 FDCEMO CCc1nnc([C@H]2CN(Cc3ccc(N4CCOCC4)cc3)CCO2)[nH]1 ZINC000129120589 525616081 /nfs/dbraw/zinc/61/60/81/525616081.db2.gz RRMHHKKVGLSHOP-QGZVFWFLSA-N 1 1 357.458 1.777 10 10 FDCEMO C[C@@H]1CN(C(=O)NCc2ccc(N(C)C)c(F)c2)C[C@@H]1[NH+]1CCOCC1 ZINC000175730370 524997115 /nfs/dbraw/zinc/99/71/15/524997115.db2.gz UKYDNIMKIUDNGM-KDOFPFPSSA-N 1 1 364.465 1.754 10 10 FDCEMO CC[C@H]1CN(c2cc(OC)c(OC)cc2[N+](=O)[O-])CC[N@H+]1C[C@@H](C)O ZINC000121555489 524291362 /nfs/dbraw/zinc/29/13/62/524291362.db2.gz RMZKTEJTKGUOCD-OLZOCXBDSA-N 1 1 353.419 1.893 10 10 FDCEMO CN(C)c1ccc(CNC(=O)C[N@H+]2CCC[C@H](Cn3cncn3)C2)cc1 ZINC000106174945 525651553 /nfs/dbraw/zinc/65/15/53/525651553.db2.gz RQHQUKWMMMSURX-KRWDZBQOSA-N 1 1 356.474 1.373 10 10 FDCEMO C[C@H]1C[N@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CCS1 ZINC000171688979 526078936 /nfs/dbraw/zinc/07/89/36/526078936.db2.gz MJVNIBIEFRTSEW-AWEZNQCLSA-N 1 1 367.490 1.716 10 10 FDCEMO C[C@H]1C[N@@H+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CCS1 ZINC000171688979 526078947 /nfs/dbraw/zinc/07/89/47/526078947.db2.gz MJVNIBIEFRTSEW-AWEZNQCLSA-N 1 1 367.490 1.716 10 10 FDCEMO C[C@@H]1C[N@@H+](CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@H]1N1CCOCC1 ZINC000246493794 536966304 /nfs/dbraw/zinc/96/63/04/536966304.db2.gz POACWZDJTSRVSJ-YLJYHZDGSA-N 1 1 374.529 1.364 10 10 FDCEMO Cc1ccc(N2C(=O)/C(=C/N3CC[NH+](CCO)CC3)SC2=S)cc1 ZINC000618254453 555600181 /nfs/dbraw/zinc/60/01/81/555600181.db2.gz AHGHJSPEZISOSL-QINSGFPZSA-N 1 1 363.508 1.811 10 10 FDCEMO CC(C)C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCc1ccc2c(c1)CCN2C ZINC000012373802 207367228 /nfs/dbraw/zinc/36/72/28/207367228.db2.gz HFOBIXXOVZCXCG-GOSISDBHSA-N 1 1 358.486 1.142 10 10 FDCEMO CC[C@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)CC[N@H+]1CCOC ZINC000106115387 525605121 /nfs/dbraw/zinc/60/51/21/525605121.db2.gz KZPACZICPYEIKJ-SFHVURJKSA-N 1 1 362.518 1.411 10 10 FDCEMO CC[C@@H](O)C[NH+]1CCN(C(=O)NCc2ccc(N3CC=CC3)cc2)CC1 ZINC000181817656 525942995 /nfs/dbraw/zinc/94/29/95/525942995.db2.gz YXQMFDDQHRDTDM-LJQANCHMSA-N 1 1 358.486 1.661 10 10 FDCEMO CN(C)c1ccc(CN(C)C(=O)C[N@@H+]2CCC[C@H](n3cncn3)C2)cc1 ZINC000171525030 526020915 /nfs/dbraw/zinc/02/09/15/526020915.db2.gz WEDAPMUYXIUYLR-SFHVURJKSA-N 1 1 356.474 1.640 10 10 FDCEMO CN(C)c1ccc(CN(C)C(=O)C[N@H+]2CCC[C@H](n3cncn3)C2)cc1 ZINC000171525030 526020926 /nfs/dbraw/zinc/02/09/26/526020926.db2.gz WEDAPMUYXIUYLR-SFHVURJKSA-N 1 1 356.474 1.640 10 10 FDCEMO COc1cc(O)c(C[N@H+]2CCCN(Cc3noc(C)n3)CC2)cc1OC ZINC000183395045 535971548 /nfs/dbraw/zinc/97/15/48/535971548.db2.gz ITQYDCMYVNAZJH-UHFFFAOYSA-N 1 1 362.430 1.809 10 10 FDCEMO C[N@@H+](Cc1cc2c(cc1O)OCO2)C1CCN(CCn2cccn2)CC1 ZINC000121232849 524195913 /nfs/dbraw/zinc/19/59/13/524195913.db2.gz ZOKCWOMRDAHWAP-UHFFFAOYSA-N 1 1 358.442 1.914 10 10 FDCEMO CCOC(=O)c1cnn2c1[nH]c(CN1CC[N@H+]3CCCC[C@@H]3C1)cc2=O ZINC000172800821 524275477 /nfs/dbraw/zinc/27/54/77/524275477.db2.gz PRPURZNGLOWWIV-CQSZACIVSA-N 1 1 359.430 1.282 10 10 FDCEMO C[C@H]1CN(C(=O)NCc2ccc(N(C)C)c(F)c2)C[C@H]1[NH+]1CCOCC1 ZINC000175730422 524998011 /nfs/dbraw/zinc/99/80/11/524998011.db2.gz UKYDNIMKIUDNGM-KBXCAEBGSA-N 1 1 364.465 1.754 10 10 FDCEMO CCOC(=O)c1cnn2c1[nH]c(CN1C[C@H]3CCC[N@H+]3C[C@H]1CC)cc2=O ZINC000175054230 524854032 /nfs/dbraw/zinc/85/40/32/524854032.db2.gz ZSVVNEIZTNKYPS-HUUCEWRRSA-N 1 1 373.457 1.670 10 10 FDCEMO Cn1cc(C[N@@H+]2CCCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)cn1 ZINC000180758451 525752945 /nfs/dbraw/zinc/75/29/45/525752945.db2.gz DXYGVGVHIGDGFZ-GQCTYLIASA-N 1 1 356.426 1.579 10 10 FDCEMO Cn1cc(C[N@H+]2CCCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)cn1 ZINC000180758451 525752955 /nfs/dbraw/zinc/75/29/55/525752955.db2.gz DXYGVGVHIGDGFZ-GQCTYLIASA-N 1 1 356.426 1.579 10 10 FDCEMO C[C@H]1C[N@@H+](CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@H]1N1CCOCC1 ZINC000246493782 536966605 /nfs/dbraw/zinc/96/66/05/536966605.db2.gz POACWZDJTSRVSJ-FXAWDEMLSA-N 1 1 374.529 1.364 10 10 FDCEMO C[C@H]1CN(C(=O)NCCCSc2nccs2)C[C@H]1[NH+]1CCOCC1 ZINC000154584397 671925569 /nfs/dbraw/zinc/92/55/69/671925569.db2.gz YHZBYWSUHGAHAV-UONOGXRCSA-N 1 1 370.544 1.987 10 10 FDCEMO C[C@@H]1CN(C(=O)NCc2ccc(N3CC=CC3)cc2)C[C@@H]1[NH+]1CCOCC1 ZINC000175807310 525013244 /nfs/dbraw/zinc/01/32/44/525013244.db2.gz GOYGILDOGIOYPR-XLIONFOSSA-N 1 1 370.497 1.925 10 10 FDCEMO COCC[N@@H+]1CCN(CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@@H]1C ZINC000106106888 525594079 /nfs/dbraw/zinc/59/40/79/525594079.db2.gz LDAYGAASTFRTAX-KRWDZBQOSA-N 1 1 362.518 1.364 10 10 FDCEMO COCC[N@H+]1CCN(CC(=O)N(C)Cc2ccc(N(C)C)cc2)C[C@@H]1C ZINC000106106888 525594090 /nfs/dbraw/zinc/59/40/90/525594090.db2.gz LDAYGAASTFRTAX-KRWDZBQOSA-N 1 1 362.518 1.364 10 10 FDCEMO C[C@@H]1CN(C(=O)NCc2ccc(N(C)C)c(F)c2)C[C@H]1[NH+]1CCOCC1 ZINC000175730407 524997888 /nfs/dbraw/zinc/99/78/88/524997888.db2.gz UKYDNIMKIUDNGM-RDTXWAMCSA-N 1 1 364.465 1.754 10 10 FDCEMO COc1cc(Cl)cc(C[NH+]2CCN(c3ccc4nncn4n3)CC2)c1O ZINC000184689902 536176123 /nfs/dbraw/zinc/17/61/23/536176123.db2.gz WBTMQTRKOJLPRI-UHFFFAOYSA-N 1 1 374.832 1.814 10 10 FDCEMO C[C@@H](O)C[N@H+]1CCN(C(=O)NCc2ccc(N(C)C)c(F)c2)C[C@H]1C ZINC000185800380 536217912 /nfs/dbraw/zinc/21/79/12/536217912.db2.gz UAHMLZNWWQIKFT-ZIAGYGMSSA-N 1 1 352.454 1.488 10 10 FDCEMO C[C@@H]1CN(C(=O)NCCCSc2nccs2)C[C@@H]1[NH+]1CCOCC1 ZINC000154584121 671925606 /nfs/dbraw/zinc/92/56/06/671925606.db2.gz YHZBYWSUHGAHAV-KGLIPLIRSA-N 1 1 370.544 1.987 10 10 FDCEMO CCN1CCN([C@@H]2CC[N@H+](Cc3ccc(N4CCOCC4)cc3)C2)CC1 ZINC000093132928 524956244 /nfs/dbraw/zinc/95/62/44/524956244.db2.gz QIADKVSWTFSYDF-OAQYLSRUSA-N 1 1 358.530 1.735 10 10 FDCEMO CCN1CCN([C@@H]2CC[N@@H+](Cc3ccc(N4CCOCC4)cc3)C2)CC1 ZINC000093132928 524956256 /nfs/dbraw/zinc/95/62/56/524956256.db2.gz QIADKVSWTFSYDF-OAQYLSRUSA-N 1 1 358.530 1.735 10 10 FDCEMO CCOc1cccc(C[N@H+]2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1O ZINC000092044828 524833960 /nfs/dbraw/zinc/83/39/60/524833960.db2.gz ATDIYKCGYBPTCX-HNNXBMFYSA-N 1 1 354.472 1.791 10 10 FDCEMO CN(C)c1ccc(CN(C)C(=O)C[N@@H+]2CCC[C@@H](n3cncn3)C2)cc1 ZINC000171525036 526021151 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C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)C(=O)[C@@H]([NH2+]CCCC)[C@@H](C)O)N(C)C ZINC000077286303 523284205 /nfs/dbraw/zinc/28/42/05/523284205.db2.gz ARAWUIIVYIOWII-YPZJCNLSSA-N 1 1 356.507 1.157 10 10 in-vitro FDCEMO C[C@@H](O)C[N@H+]1CCN(C(=O)NCc2ccc(N(C)C)c(F)c2)C[C@@H]1C ZINC000185800395 536217896 /nfs/dbraw/zinc/21/78/96/536217896.db2.gz UAHMLZNWWQIKFT-UONOGXRCSA-N 1 1 352.454 1.488 10 10 FDCEMO CCOC(=O)c1cnn2c1[nH]c(CN1CC[N@H+]3CCCC[C@H]3C1)cc2=O ZINC000246215929 536902507 /nfs/dbraw/zinc/90/25/07/536902507.db2.gz PRPURZNGLOWWIV-AWEZNQCLSA-N 1 1 359.430 1.282 10 10 FDCEMO COCC[N@@H+]1CCN(C(=O)NCc2ccc(N(C)C)c(F)c2)C[C@H]1C ZINC000117486805 671663334 /nfs/dbraw/zinc/66/33/34/671663334.db2.gz RMNYKXYLZGCQCN-CQSZACIVSA-N 1 1 352.454 1.754 10 10 FDCEMO COCC[N@H+]1CCN(C(=O)NCc2ccc(N(C)C)c(F)c2)C[C@H]1C ZINC000117486805 671663337 /nfs/dbraw/zinc/66/33/37/671663337.db2.gz RMNYKXYLZGCQCN-CQSZACIVSA-N 1 1 352.454 1.754 10 10 FDCEMO O=C(/C=C/c1ccc(O)c(O)c1)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000146610072 524419118 /nfs/dbraw/zinc/41/91/18/524419118.db2.gz BAGNLGJINAERAZ-JCOOBLOPSA-N 1 1 368.433 1.989 10 10 FDCEMO COc1cc(O)c(C[N@H+]2CCCN(Cc3cnn(C)c3)CC2)cc1OC ZINC000180111399 525663626 /nfs/dbraw/zinc/66/36/26/525663626.db2.gz IOKNSOOVQDGNFL-UHFFFAOYSA-N 1 1 360.458 1.851 10 10 FDCEMO C[C@@H](O)C[N@H+]1CCN(C(=O)NCCCSc2nccs2)C[C@@H]1C ZINC000186440021 672272661 /nfs/dbraw/zinc/27/26/61/672272661.db2.gz OYVWEFNAIFRWRW-QWHCGFSZSA-N 1 1 358.533 1.722 10 10 FDCEMO Cc1nn(C)c(C)c1CN1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000152668549 524963671 /nfs/dbraw/zinc/96/36/71/524963671.db2.gz AJXIYNBRASBTNV-UHFFFAOYSA-N 1 1 358.442 1.789 10 10 FDCEMO CC[C@H](O)C[NH+]1CCN(C(=O)NCc2ccc(N(C)C)c(F)c2)CC1 ZINC000184983552 536194698 /nfs/dbraw/zinc/19/46/98/536194698.db2.gz YKLMOKCDPUTOAR-HNNXBMFYSA-N 1 1 352.454 1.490 10 10 FDCEMO CC[C@H](O)C[NH+]1CCN(C(=O)NCc2ccc(N3CC=CC3)cc2)CC1 ZINC000181817637 525944386 /nfs/dbraw/zinc/94/43/86/525944386.db2.gz YXQMFDDQHRDTDM-IBGZPJMESA-N 1 1 358.486 1.661 10 10 FDCEMO CC[C@@H](O)C[NH+]1CCN(C(=O)NCc2ccc(N(C)C)c(F)c2)CC1 ZINC000184983567 536194772 /nfs/dbraw/zinc/19/47/72/536194772.db2.gz YKLMOKCDPUTOAR-OAHLLOKOSA-N 1 1 352.454 1.490 10 10 FDCEMO COC(=O)[C@]12CN(c3ncccn3)C[C@H]1C[N@@H+](Cc1ccccc1O)C2 ZINC000063883574 221145390 /nfs/dbraw/zinc/14/53/90/221145390.db2.gz WIXLKBHCUJZETE-DNVCBOLYSA-N 1 1 354.410 1.294 10 10 FDCEMO CC[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@@H]2[N@H+](C)C1 ZINC000064481093 221148108 /nfs/dbraw/zinc/14/81/08/221148108.db2.gz KPJZHOPZRAFDTN-CLCXKQKWSA-N 1 1 353.466 1.935 10 10 in-vitro FDCEMO CN(C)c1ccc(CNC(=O)N2CCC[N@H+](Cc3cnn(C)c3)CC2)cc1 ZINC000115633930 525035114 /nfs/dbraw/zinc/03/51/14/525035114.db2.gz RORLBIBDKFKKTA-UHFFFAOYSA-N 1 1 370.501 1.904 10 10 FDCEMO CN(C)c1ccc(CNC(=O)N2CCC[N@@H+](Cc3cnn(C)c3)CC2)cc1 ZINC000115633930 525035126 /nfs/dbraw/zinc/03/51/26/525035126.db2.gz RORLBIBDKFKKTA-UHFFFAOYSA-N 1 1 370.501 1.904 10 10 FDCEMO CCn1cnnc1[C@H]1CCC[N@H+](CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000103477270 525358908 /nfs/dbraw/zinc/35/89/08/525358908.db2.gz NLBYRHKFXQDWMN-KRWDZBQOSA-N 1 1 370.501 1.860 10 10 FDCEMO CCn1cnnc1[C@H]1CCC[N@@H+](CC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000103477270 525358911 /nfs/dbraw/zinc/35/89/11/525358911.db2.gz NLBYRHKFXQDWMN-KRWDZBQOSA-N 1 1 370.501 1.860 10 10 FDCEMO Cn1cc(CN2CCC[N@@H+](Cc3ccc(N4CCOCC4)cc3)CC2)cn1 ZINC000121563678 524294313 /nfs/dbraw/zinc/29/43/13/524294313.db2.gz RKOFFVVQEFXFJL-UHFFFAOYSA-N 1 1 369.513 1.965 10 10 FDCEMO CCOc1cccc(C[N@H+]2CC[C@@H](S(=O)(=O)N3CCCC3)C2)c1O ZINC000092044829 524834333 /nfs/dbraw/zinc/83/43/33/524834333.db2.gz ATDIYKCGYBPTCX-OAHLLOKOSA-N 1 1 354.472 1.791 10 10 FDCEMO O=C(NCc1ccc(N2CCOCC2)c(F)c1)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000171902819 526174993 /nfs/dbraw/zinc/17/49/93/526174993.db2.gz MTFFVLTWNNRLSX-MRXNPFEDSA-N 1 1 362.449 1.652 10 10 FDCEMO CC[C@H](O)C[NH+]1CCN(C(=O)NCc2ccc(N3CCCC3)cc2)CC1 ZINC000184864643 536188335 /nfs/dbraw/zinc/18/83/35/536188335.db2.gz CJKPPTJKYPABCE-IBGZPJMESA-N 1 1 360.502 1.885 10 10 FDCEMO CN(C)c1ccc(CN(C)C(=O)C[N@H+]2CCC[C@H](Cn3cncn3)C2)cc1 ZINC000106171289 525648820 /nfs/dbraw/zinc/64/88/20/525648820.db2.gz QDCNLXXUSNUBDE-SFHVURJKSA-N 1 1 370.501 1.715 10 10 FDCEMO C[C@H]1C[N@@H+](CC(=O)NCc2ccc(N(C)C)cc2)C[C@H]1N1CCOCC1 ZINC000246302708 536922149 /nfs/dbraw/zinc/92/21/49/536922149.db2.gz BWYVZOUUXJLVOP-QFBILLFUSA-N 1 1 360.502 1.021 10 10 FDCEMO CC[C@H](O)C[NH+]1CCN(C(=O)NCCCSc2nccs2)CC1 ZINC000181982251 672205738 /nfs/dbraw/zinc/20/57/38/672205738.db2.gz JHQWYFNNHIJWLX-ZDUSSCGKSA-N 1 1 358.533 1.723 10 10 FDCEMO