smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc(C[N@@H+]2CCc3nnc([C@@H](NC(=O)CC)C(C)C)n3CC2)c1O ZINC000011911065 558296918 /nfs/dbraw/zinc/29/69/18/558296918.db2.gz VSDUJVNTOUBEJE-FQEVSTJZSA-N 1 1 415.538 2.664 50 10 HFCAMO C[NH+]1CCN(C(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1 ZINC000019618527 558946934 /nfs/dbraw/zinc/94/69/34/558946934.db2.gz ZEGIJHAYNYJTLA-QINSGFPZSA-N 1 1 409.964 2.705 50 10 HFCAMO COc1ccc(O)c(C[N@H+]2CCN(Cc3ccc(OC)c(C)c3)[C@@H](CCO)C2)c1 ZINC000020994346 558426418 /nfs/dbraw/zinc/42/64/18/558426418.db2.gz USPZOFLTFIERSO-FQEVSTJZSA-N 1 1 400.519 2.787 50 10 HFCAMO COc1ccc(O)c(CN2CC[N@H+](Cc3ccc(OC)c(C)c3)[C@@H](CCO)C2)c1 ZINC000020994346 558426422 /nfs/dbraw/zinc/42/64/22/558426422.db2.gz USPZOFLTFIERSO-FQEVSTJZSA-N 1 1 400.519 2.787 50 10 HFCAMO COc1ccc(O)c(CN2CC[N@@H+](Cc3ccc(OC)c(C)c3)[C@@H](CCO)C2)c1 ZINC000020994346 558426426 /nfs/dbraw/zinc/42/64/26/558426426.db2.gz USPZOFLTFIERSO-FQEVSTJZSA-N 1 1 400.519 2.787 50 10 HFCAMO CCOC(=O)c1c(C)oc2c1c(C[NH+]1CCN(CCO)CC1)c(O)c1ccccc21 ZINC000019371450 558879231 /nfs/dbraw/zinc/87/92/31/558879231.db2.gz BWBOHXRTCMDHDI-UHFFFAOYSA-N 1 1 412.486 2.887 50 10 HFCAMO CC(/C=C1/SC(=S)N(CCC(=O)N2CC[NH+](C)CC2)C1=O)=C/c1ccccc1 ZINC000033317846 559055740 /nfs/dbraw/zinc/05/57/40/559055740.db2.gz JQYCAMITICCEPY-BNMRLTQRSA-N 1 1 415.584 2.998 50 10 HFCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@H](C)NS(C)(=O)=O)CC2)cc1 ZINC000004061787 568881420 /nfs/dbraw/zinc/88/14/20/568881420.db2.gz QQPYIFKXZFUBPW-HNAYVOBHSA-N 1 1 409.577 2.558 50 10 HFCAMO O=S(=O)(c1ccc(F)cc1)N1CCC[N@H+](Cc2cc3c(cc2O)CCC3)CC1 ZINC000008427932 569002215 /nfs/dbraw/zinc/00/22/15/569002215.db2.gz SEZGJOYTJPJMCR-UHFFFAOYSA-N 1 1 404.507 2.917 50 10 HFCAMO COC(=O)c1cc2ccccc2c(C[NH+]2CCN(C(=O)c3ccncc3)CC2)c1O ZINC000012893477 569020109 /nfs/dbraw/zinc/02/01/09/569020109.db2.gz KLKGVPDKXPQYOB-UHFFFAOYSA-N 1 1 405.454 2.685 50 10 HFCAMO CCOc1ccc(CN2CC[N@@H+](Cc3cccc(OC)c3O)C[C@@H]2CCO)cc1 ZINC000020271245 558352857 /nfs/dbraw/zinc/35/28/57/558352857.db2.gz HMOSTZUVQPYMHZ-FQEVSTJZSA-N 1 1 400.519 2.868 50 10 HFCAMO CN(C)c1ccc(C[NH+]2CCN(CC(=O)Nc3ccc4nsnc4c3)CC2)cc1 ZINC000022752379 558507574 /nfs/dbraw/zinc/50/75/74/558507574.db2.gz NGLOZMMGPNAVFB-UHFFFAOYSA-N 1 1 410.547 2.514 50 10 HFCAMO CCOc1ccccc1CN1CC[N@@H+](Cc2ccc(OC)cc2O)C[C@@H]1CCO ZINC000023373012 558553323 /nfs/dbraw/zinc/55/33/23/558553323.db2.gz BMTIUXBXPVRKNW-FQEVSTJZSA-N 1 1 400.519 2.868 50 10 HFCAMO CCOc1cccc(CN2CCN(C3CC[NH+](C(C)C)CC3)[C@H](CCO)C2)c1O ZINC000095509606 559083632 /nfs/dbraw/zinc/08/36/32/559083632.db2.gz QVBMTWUONYBQMR-OAQYLSRUSA-N 1 1 405.583 2.532 50 10 HFCAMO C[NH+]1CCN(C(=O)CCN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)CC1 ZINC000020814705 568644330 /nfs/dbraw/zinc/64/43/30/568644330.db2.gz QAZYEXLWIPDUQH-NTCAYCPXSA-N 1 1 409.964 2.705 50 10 HFCAMO CCc1noc(C)c1C(=O)N1CCC[C@H]([NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000067841349 558993663 /nfs/dbraw/zinc/99/36/63/558993663.db2.gz DKIQJXMVZVADDS-IBGZPJMESA-N 1 1 412.534 2.981 50 10 HFCAMO COc1ccc(O)c(C[N@H+]2CCN(Cc3ccc(OC)c(C)c3)[C@H](CCO)C2)c1 ZINC000104401130 569008417 /nfs/dbraw/zinc/00/84/17/569008417.db2.gz USPZOFLTFIERSO-HXUWFJFHSA-N 1 1 400.519 2.787 50 10 HFCAMO COc1ccc(O)c(CN2CC[N@H+](Cc3ccc(OC)c(C)c3)[C@H](CCO)C2)c1 ZINC000104401130 569008419 /nfs/dbraw/zinc/00/84/19/569008419.db2.gz USPZOFLTFIERSO-HXUWFJFHSA-N 1 1 400.519 2.787 50 10 HFCAMO COc1ccc(O)c(CN2CC[N@@H+](Cc3ccc(OC)c(C)c3)[C@H](CCO)C2)c1 ZINC000104401130 569008420 /nfs/dbraw/zinc/00/84/20/569008420.db2.gz USPZOFLTFIERSO-HXUWFJFHSA-N 1 1 400.519 2.787 50 10 HFCAMO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000029502754 558716128 /nfs/dbraw/zinc/71/61/28/558716128.db2.gz GKWXMTQEHUUGAA-UHFFFAOYSA-N 1 1 408.462 2.779 50 10 HFCAMO C[N@H+](Cc1ccc(N2CCOCC2)cc1)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000029502754 558716131 /nfs/dbraw/zinc/71/61/31/558716131.db2.gz GKWXMTQEHUUGAA-UHFFFAOYSA-N 1 1 408.462 2.779 50 10 HFCAMO COc1ccc(N2CC[NH+](CCNC(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)cc1 ZINC000020154059 524424826 /nfs/dbraw/zinc/42/48/26/524424826.db2.gz PNBPUYVIHMDVEB-UHFFFAOYSA-N 1 1 413.478 2.856 50 10 HFCAMO CCCC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)NCCC[NH+]1CCOCC1 ZINC000100423240 559134974 /nfs/dbraw/zinc/13/49/74/559134974.db2.gz XLJQGEMGMKGKEO-FXBPSFAMSA-N 1 1 400.523 2.784 50 10 HFCAMO CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)N2CC[NH+](C)CC2)C1=O ZINC000019862673 558298293 /nfs/dbraw/zinc/29/82/93/558298293.db2.gz JQYCAMITICCEPY-BEQKSFQUSA-N 1 1 415.584 2.998 50 10 HFCAMO CCOc1cccc(C[N@@H+]2CCc3nnc([C@@H](CC(C)C)NC(C)=O)n3CC2)c1O ZINC000014968010 558686406 /nfs/dbraw/zinc/68/64/06/558686406.db2.gz XBYCILXGEYLACN-GOSISDBHSA-N 1 1 415.538 2.664 50 10 HFCAMO CCOc1cccc(C[N@H+]2CCN(Cc3cccc(OC)c3)[C@H](CCO)C2)c1O ZINC000039485840 558821692 /nfs/dbraw/zinc/82/16/92/558821692.db2.gz SQRDJBNJUJWPJE-HXUWFJFHSA-N 1 1 400.519 2.868 50 10 HFCAMO Oc1ccccc1C[N@H+]1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020998525 558427544 /nfs/dbraw/zinc/42/75/44/558427544.db2.gz RDZWGTGTUFYKHN-OAQYLSRUSA-N 1 1 409.530 2.903 50 10 HFCAMO CCc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CC[NH+](C)CC3)C2=O)cc1 ZINC000013543743 558537618 /nfs/dbraw/zinc/53/76/18/558537618.db2.gz VQNITLUVCOFHPJ-VKAVYKQESA-N 1 1 403.573 2.614 50 10 HFCAMO CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)N2CC[NH+](C)CC2)C1=O ZINC000033417306 559167727 /nfs/dbraw/zinc/16/77/27/559167727.db2.gz JQYCAMITICCEPY-FLNGBNSUSA-N 1 1 415.584 2.998 50 10 HFCAMO O=C1NC(=O)N(C2CCCCC2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000001322059 568914617 /nfs/dbraw/zinc/91/46/17/568914617.db2.gz ZSCFDRYDSXEGPD-HMMYKYKNSA-N 1 1 410.518 2.536 50 10 HFCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC(C)(C)C)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000035392523 569034674 /nfs/dbraw/zinc/03/46/74/569034674.db2.gz AISVTHSJEUGKQI-JOCHJYFZSA-N 1 1 422.573 2.883 50 10 HFCAMO CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC(C)(C)C)[N@H+]2CCc3ccccc3C2)cc1 ZINC000035392523 569034675 /nfs/dbraw/zinc/03/46/75/569034675.db2.gz AISVTHSJEUGKQI-JOCHJYFZSA-N 1 1 422.573 2.883 50 10 HFCAMO O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000096101655 559095395 /nfs/dbraw/zinc/09/53/95/559095395.db2.gz WNERIQYJISLTIF-UYRXBGFRSA-N 1 1 408.458 2.836 50 10 HFCAMO CC(C)CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000035392521 569034690 /nfs/dbraw/zinc/03/46/90/569034690.db2.gz UNVKPMMEZGAVBU-HSZRJFAPSA-N 1 1 422.573 2.740 50 10 HFCAMO CC(C)CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000035392521 569034691 /nfs/dbraw/zinc/03/46/91/569034691.db2.gz UNVKPMMEZGAVBU-HSZRJFAPSA-N 1 1 422.573 2.740 50 10 HFCAMO COc1ccc(C[N@H+]2CCN(Cc3ccc(OC)c(C)c3)[C@H](CCO)C2)c(O)c1 ZINC000104338823 569008328 /nfs/dbraw/zinc/00/83/28/569008328.db2.gz QPERDCNLGPZKSO-HXUWFJFHSA-N 1 1 400.519 2.787 50 10 HFCAMO COc1ccc(CN2CC[N@H+](Cc3ccc(OC)c(C)c3)[C@H](CCO)C2)c(O)c1 ZINC000104338823 569008329 /nfs/dbraw/zinc/00/83/29/569008329.db2.gz QPERDCNLGPZKSO-HXUWFJFHSA-N 1 1 400.519 2.787 50 10 HFCAMO COc1ccc(CN2CC[N@@H+](Cc3ccc(OC)c(C)c3)[C@H](CCO)C2)c(O)c1 ZINC000104338823 569008330 /nfs/dbraw/zinc/00/83/30/569008330.db2.gz QPERDCNLGPZKSO-HXUWFJFHSA-N 1 1 400.519 2.787 50 10 HFCAMO C[NH+]1CCN(c2cc(N3CCOCC3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000006737878 536420126 /nfs/dbraw/zinc/42/01/26/536420126.db2.gz NWJQAOYISUPVIB-UHFFFAOYSA-N 1 1 404.470 2.628 50 10 HFCAMO O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000019997760 558317607 /nfs/dbraw/zinc/31/76/07/558317607.db2.gz OQBKHTZJEGVTFS-HMMYKYKNSA-N 1 1 420.538 2.572 50 10 HFCAMO CCOc1ccccc1CN1CC[N@@H+](Cc2cc(OC)ccc2O)C[C@H]1CCO ZINC000104321134 569008203 /nfs/dbraw/zinc/00/82/03/569008203.db2.gz QXUDLMYMCANUMM-HXUWFJFHSA-N 1 1 400.519 2.868 50 10 HFCAMO CCOc1ccccc1CN1CC[N@@H+](Cc2cccc(OC)c2O)C[C@@H]1CCO ZINC000019535541 558913789 /nfs/dbraw/zinc/91/37/89/558913789.db2.gz YIBUMSAGVNVHJH-FQEVSTJZSA-N 1 1 400.519 2.868 50 10 HFCAMO COc1cccc(C[N@@H+]2CC=C(C(=O)NCc3ccc(N4CCOCC4)cc3)CC2)c1 ZINC000064818015 569101218 /nfs/dbraw/zinc/10/12/18/569101218.db2.gz LZSRCLPXPLRDRE-UHFFFAOYSA-N 1 1 421.541 2.980 50 10 HFCAMO O=C1NC(=O)N(C2CCCCCC2)C(=O)C1=CNC1CC[NH+](Cc2ccccc2)CC1 ZINC000020502830 558380950 /nfs/dbraw/zinc/38/09/50/558380950.db2.gz RAMFILARRVNURA-LTGZKZEYSA-N 1 1 424.545 2.926 50 10 HFCAMO COc1ccc(CN2CC[N@@H+](Cc3cccc(OC)c3O)C[C@@H]2CCO)cc1C ZINC000019635260 558947541 /nfs/dbraw/zinc/94/75/41/558947541.db2.gz PPLDIYHHAVFGHL-FQEVSTJZSA-N 1 1 400.519 2.787 50 10 HFCAMO COc1ccc(C[N@@H+]2CCN(Cc3cccc(OC)c3O)C[C@@H]2CCO)cc1C ZINC000019635260 558947544 /nfs/dbraw/zinc/94/75/44/558947544.db2.gz PPLDIYHHAVFGHL-FQEVSTJZSA-N 1 1 400.519 2.787 50 10 HFCAMO COc1ccc(C[N@H+]2CCN(Cc3cccc(OC)c3O)C[C@@H]2CCO)cc1C ZINC000019635260 558947546 /nfs/dbraw/zinc/94/75/46/558947546.db2.gz PPLDIYHHAVFGHL-FQEVSTJZSA-N 1 1 400.519 2.787 50 10 HFCAMO CC(C)CCNC(=O)c1coc(CN2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)n1 ZINC000034678235 557366335 /nfs/dbraw/zinc/36/63/35/557366335.db2.gz DFDFFESYNRANST-UHFFFAOYSA-N 1 1 413.566 2.834 50 10 HFCAMO COc1cc(Br)cc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1O ZINC000005010363 557625116 /nfs/dbraw/zinc/62/51/16/557625116.db2.gz LNYMBHWYRVTNPE-OLZOCXBDSA-N 1 1 405.292 2.944 50 10 HFCAMO CCS(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000022666230 557715707 /nfs/dbraw/zinc/71/57/07/557715707.db2.gz VNHQBNMGJKRXDU-JOCHJYFZSA-N 1 1 416.591 2.555 50 10 HFCAMO COc1ccc(CN2CC[N@@H+](Cc3cc(OC)ccc3O)C[C@@H]2CCO)c(F)c1 ZINC000020913772 558422396 /nfs/dbraw/zinc/42/23/96/558422396.db2.gz UJTMLRFZDCYWFA-SFHVURJKSA-N 1 1 404.482 2.617 50 10 HFCAMO COc1ccc(CN2CC[N@@H+](Cc3cc(OC)ccc3O)C[C@H]2CCO)c(F)c1 ZINC000039420587 558821042 /nfs/dbraw/zinc/82/10/42/558821042.db2.gz UJTMLRFZDCYWFA-GOSISDBHSA-N 1 1 404.482 2.617 50 10 HFCAMO COc1ccc(N2CC[NH+](CCNC(=O)COc3ccc(Cl)cc3)CC2)cc1 ZINC000056997162 568822415 /nfs/dbraw/zinc/82/24/15/568822415.db2.gz GTWKJGDSDCYVAC-UHFFFAOYSA-N 1 1 403.910 2.666 50 10 HFCAMO COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)c3c[nH]c4ccccc43)CC2)cc1 ZINC000004062336 568881590 /nfs/dbraw/zinc/88/15/90/568881590.db2.gz ADFVWRXTQPTXFD-UHFFFAOYSA-N 1 1 420.513 2.688 50 10 HFCAMO CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@@H+]1CCc2ccccc2C1 ZINC000035392520 569034671 /nfs/dbraw/zinc/03/46/71/569034671.db2.gz UNVKPMMEZGAVBU-QHCPKHFHSA-N 1 1 422.573 2.740 50 10 HFCAMO CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[N@H+]1CCc2ccccc2C1 ZINC000035392520 569034672 /nfs/dbraw/zinc/03/46/72/569034672.db2.gz UNVKPMMEZGAVBU-QHCPKHFHSA-N 1 1 422.573 2.740 50 10 HFCAMO CCOc1ccccc1CN1CC[N@@H+](Cc2cc(OC)ccc2O)C[C@@H]1CCO ZINC000019745704 558265997 /nfs/dbraw/zinc/26/59/97/558265997.db2.gz QXUDLMYMCANUMM-FQEVSTJZSA-N 1 1 400.519 2.868 50 10 HFCAMO COc1cc(N2CC[NH+](CCNC(=O)Nc3ccccc3)CC2)cc(OC)c1OC ZINC000016488197 558794413 /nfs/dbraw/zinc/79/44/13/558794413.db2.gz OODAHFYAZDZIEO-UHFFFAOYSA-N 1 1 414.506 2.656 50 10 HFCAMO CC(=O)OCCNc1cc(N2CC[NH+](C)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000004961923 132297096 /nfs/dbraw/zinc/29/70/96/132297096.db2.gz YMYSPXFEXQIONX-UHFFFAOYSA-N 1 1 420.469 2.766 50 10 HFCAMO COc1ccc(N2CC[NH+](Cc3cccc(C(=O)NC[C@@H]4CCCO4)c3)CC2)cc1 ZINC000034684238 557387245 /nfs/dbraw/zinc/38/72/45/557387245.db2.gz UZLCSNXRLDJQMT-QHCPKHFHSA-N 1 1 409.530 2.926 50 10 HFCAMO CCOc1cccc(C[N@@H+]2CCc3nnc([C@H](NC(=O)CC)C(C)C)n3CC2)c1O ZINC000011911066 558296927 /nfs/dbraw/zinc/29/69/27/558296927.db2.gz VSDUJVNTOUBEJE-HXUWFJFHSA-N 1 1 415.538 2.664 50 10 HFCAMO CCOc1cccc(C[N@@H+]2CCc3nnc([C@H](CC(C)C)NC(C)=O)n3CC2)c1O ZINC000014968014 558686333 /nfs/dbraw/zinc/68/63/33/558686333.db2.gz XBYCILXGEYLACN-SFHVURJKSA-N 1 1 415.538 2.664 50 10 HFCAMO CNC(=O)C1CC[NH+](CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)CC1 ZINC000024781935 568463094 /nfs/dbraw/zinc/46/30/94/568463094.db2.gz SIIKWMVKLDTKAG-UHFFFAOYSA-N 1 1 411.502 2.506 50 10 HFCAMO COc1ccc(-c2noc(NCC[NH+]3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000020861605 568645975 /nfs/dbraw/zinc/64/59/75/568645975.db2.gz NDZRRWCLYIBHOK-UHFFFAOYSA-N 1 1 409.490 2.988 50 10 HFCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@@H](C)NS(C)(=O)=O)CC2)cc1 ZINC000004061786 568881410 /nfs/dbraw/zinc/88/14/10/568881410.db2.gz QQPYIFKXZFUBPW-BEFAXECRSA-N 1 1 409.577 2.558 50 10 HFCAMO CC[N@@H+](CCNS(=O)(=O)c1ccccc1)Cc1cc(Br)ccc1O ZINC000072305015 558757029 /nfs/dbraw/zinc/75/70/29/558757029.db2.gz KAQGBLJNNATNHW-UHFFFAOYSA-N 1 1 413.337 2.955 50 10 HFCAMO COc1ccc(CN2CC[N@@H+](Cc3cccc(OC)c3O)C[C@H]2CCO)cc1C ZINC000104445647 569008716 /nfs/dbraw/zinc/00/87/16/569008716.db2.gz PPLDIYHHAVFGHL-HXUWFJFHSA-N 1 1 400.519 2.787 50 10 HFCAMO COc1ccc(C[N@@H+]2CCN(Cc3cccc(OC)c3O)C[C@H]2CCO)cc1C ZINC000104445647 569008718 /nfs/dbraw/zinc/00/87/18/569008718.db2.gz PPLDIYHHAVFGHL-HXUWFJFHSA-N 1 1 400.519 2.787 50 10 HFCAMO COc1ccc(C[N@H+]2CCN(Cc3cccc(OC)c3O)C[C@H]2CCO)cc1C ZINC000104445647 569008719 /nfs/dbraw/zinc/00/87/19/569008719.db2.gz PPLDIYHHAVFGHL-HXUWFJFHSA-N 1 1 400.519 2.787 50 10 HFCAMO CC(C)c1ccc(N2C(=O)C(=CNCC[NH+]3CCCCC3)C(=O)NC2=S)cc1 ZINC000019995892 558317658 /nfs/dbraw/zinc/31/76/58/558317658.db2.gz FDZUORHMEBHEDR-NBVRZTHBSA-N 1 1 400.548 2.517 50 10 HFCAMO COc1ccc(C[N@H+]2CCN(Cc3ccc(OC)c(C)c3)[C@@H](CCO)C2)c(O)c1 ZINC000020202839 558346056 /nfs/dbraw/zinc/34/60/56/558346056.db2.gz QPERDCNLGPZKSO-FQEVSTJZSA-N 1 1 400.519 2.787 50 10 HFCAMO COc1ccc(CN2CC[N@H+](Cc3ccc(OC)c(C)c3)[C@@H](CCO)C2)c(O)c1 ZINC000020202839 558346057 /nfs/dbraw/zinc/34/60/57/558346057.db2.gz QPERDCNLGPZKSO-FQEVSTJZSA-N 1 1 400.519 2.787 50 10 HFCAMO COc1ccc(CN2CC[N@@H+](Cc3ccc(OC)c(C)c3)[C@@H](CCO)C2)c(O)c1 ZINC000020202839 558346058 /nfs/dbraw/zinc/34/60/58/558346058.db2.gz QPERDCNLGPZKSO-FQEVSTJZSA-N 1 1 400.519 2.787 50 10 HFCAMO CCOc1ccccc1CN1CC[N@@H+](Cc2ccc(OC)cc2O)C[C@H]1CCO ZINC000104529126 569009059 /nfs/dbraw/zinc/00/90/59/569009059.db2.gz BMTIUXBXPVRKNW-HXUWFJFHSA-N 1 1 400.519 2.868 50 10 HFCAMO Cc1cc(C(=O)C[N@@H+]2C[C@H](C)C[C@H](C)C2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000013014027 558503568 /nfs/dbraw/zinc/50/35/68/558503568.db2.gz DXXAAVKRMCCEIV-GASCZTMLSA-N 1 1 403.548 2.902 50 10 HFCAMO C[NH+]1CCN(CC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)CC1 ZINC000019362767 558876556 /nfs/dbraw/zinc/87/65/56/558876556.db2.gz XAIGSITYMYBCRW-ATVHPVEESA-N 1 1 423.991 2.748 50 10 HFCAMO COc1ccc(CN2CC[N@@H+](Cc3cccc(OC)c3O)C[C@H]2CCO)c(F)c1 ZINC000104509876 569008963 /nfs/dbraw/zinc/00/89/63/569008963.db2.gz IQROCGWNCKMEJY-GOSISDBHSA-N 1 1 404.482 2.617 50 10 HFCAMO COc1cc(C)c(CN2CC[NH+](Cc3cc4c(cc3O)OCO4)CC2)cc1OC ZINC000022775631 558509431 /nfs/dbraw/zinc/50/94/31/558509431.db2.gz GOBCQGXMSCTEDA-UHFFFAOYSA-N 1 1 400.475 2.764 50 10 HFCAMO Cc1cc(C(=O)C[N@@H+]2CCc3ccccc3C2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000040161463 526208818 /nfs/dbraw/zinc/20/88/18/526208818.db2.gz SCMCQYXSUAYBJT-UHFFFAOYSA-N 1 1 423.538 2.983 50 10 HFCAMO Cc1cc(C(=O)C[N@H+]2CCc3ccccc3C2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000040161463 526208828 /nfs/dbraw/zinc/20/88/28/526208828.db2.gz SCMCQYXSUAYBJT-UHFFFAOYSA-N 1 1 423.538 2.983 50 10 HFCAMO C[NH+]1CCN(C(=O)CCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)CC1 ZINC000019618536 558946773 /nfs/dbraw/zinc/94/67/73/558946773.db2.gz QAZYEXLWIPDUQH-QINSGFPZSA-N 1 1 409.964 2.705 50 10 HFCAMO COc1ccc(N2CC[NH+](CCNc3nc(-c4cccc(OC)c4)no3)CC2)cc1 ZINC000021631240 568724899 /nfs/dbraw/zinc/72/48/99/568724899.db2.gz JOUFUROIERXRBJ-UHFFFAOYSA-N 1 1 409.490 2.988 50 10 HFCAMO CCOc1ccc(CN2CC[N@@H+](Cc3cccc(OC)c3O)C[C@H]2CCO)cc1 ZINC000104497027 569008931 /nfs/dbraw/zinc/00/89/31/569008931.db2.gz HMOSTZUVQPYMHZ-HXUWFJFHSA-N 1 1 400.519 2.868 50 10 HFCAMO COc1ccc(N2CC[NH+](Cc3cccc(C(=O)NC[C@H]4CCCO4)c3)CC2)cc1 ZINC000034684239 557387180 /nfs/dbraw/zinc/38/71/80/557387180.db2.gz UZLCSNXRLDJQMT-HSZRJFAPSA-N 1 1 409.530 2.926 50 10 HFCAMO Oc1ccccc1C[N@H+]1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020998527 558427350 /nfs/dbraw/zinc/42/73/50/558427350.db2.gz RDZWGTGTUFYKHN-NRFANRHFSA-N 1 1 409.530 2.903 50 10 HFCAMO COc1ccc(N2CC[NH+](CCNC(=O)C3(c4ccccc4)CCOCC3)CC2)cc1 ZINC000056997228 568822400 /nfs/dbraw/zinc/82/24/00/568822400.db2.gz MQNRRMPFHHIZGX-UHFFFAOYSA-N 1 1 423.557 2.682 50 10 HFCAMO CCc1noc(C)c1C(=O)N1CCC[C@@H]([NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000067841351 558993638 /nfs/dbraw/zinc/99/36/38/558993638.db2.gz DKIQJXMVZVADDS-LJQANCHMSA-N 1 1 412.534 2.981 50 10 HFCAMO COc1ccc(N2CC[NH+]([C@@H](c3cccs3)[C@@H](C)NS(C)(=O)=O)CC2)cc1 ZINC000004061788 568881382 /nfs/dbraw/zinc/88/13/82/568881382.db2.gz QQPYIFKXZFUBPW-DNVCBOLYSA-N 1 1 409.577 2.558 50 10 HFCAMO C[N@H+](CC(=O)Nc1ccc(N2CCCC2=O)cc1)Cc1ccc(N2CCOCC2)cc1 ZINC000008780393 132333413 /nfs/dbraw/zinc/33/34/13/132333413.db2.gz NRIIYCFAFJERSH-UHFFFAOYSA-N 1 1 422.529 2.721 50 10 HFCAMO C[N@@H+](CC(=O)Nc1ccc(N2CCCC2=O)cc1)Cc1ccc(N2CCOCC2)cc1 ZINC000008780393 132333414 /nfs/dbraw/zinc/33/34/14/132333414.db2.gz NRIIYCFAFJERSH-UHFFFAOYSA-N 1 1 422.529 2.721 50 10 HFCAMO CCOc1cccc(CN2CCN(C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)c1O ZINC000022925941 558523248 /nfs/dbraw/zinc/52/32/48/558523248.db2.gz QVBMTWUONYBQMR-NRFANRHFSA-N 1 1 405.583 2.532 50 10 HFCAMO C[C@@H]1C[N@H+](CCCNC(=O)CSc2ncc(-c3ccccc3)n2C)C[C@H](C)O1 ZINC000026529601 558662346 /nfs/dbraw/zinc/66/23/46/558662346.db2.gz AQSUKKFGJDVHGR-CALCHBBNSA-N 1 1 402.564 2.795 50 10 HFCAMO CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N2CC[NH+](C)CC2)C1=O ZINC000027530475 558674112 /nfs/dbraw/zinc/67/41/12/558674112.db2.gz DWIBCILMTUOJPL-KDOCSACZSA-N 1 1 401.557 2.608 50 10 HFCAMO CN1CCN(c2ccc(CNC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)CC1 ZINC000067601932 558987682 /nfs/dbraw/zinc/98/76/82/558987682.db2.gz KDGLNKUPYKYEPD-UHFFFAOYSA-N 1 1 406.574 2.967 50 10 HFCAMO COc1ccc(N2CC[NH+]([C@H](c3cccs3)[C@H](C)NS(C)(=O)=O)CC2)cc1 ZINC000004061785 568881376 /nfs/dbraw/zinc/88/13/76/568881376.db2.gz QQPYIFKXZFUBPW-KXBFYZLASA-N 1 1 409.577 2.558 50 10 HFCAMO CS(=O)(=O)N[C@H]1CCC[N@@H+](Cc2c(O)ccc3cc(Br)ccc32)C1 ZINC000054468714 569284216 /nfs/dbraw/zinc/28/42/16/569284216.db2.gz AKALRTLDXCABNJ-AWEZNQCLSA-N 1 1 413.337 2.822 50 10 HFCAMO CCS(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000022666235 557715739 /nfs/dbraw/zinc/71/57/39/557715739.db2.gz VNHQBNMGJKRXDU-QFIPXVFZSA-N 1 1 416.591 2.555 50 10 HFCAMO CCOc1cccc(C[N@H+]2CCN(Cc3cccc(OC)c3)[C@@H](CCO)C2)c1O ZINC000023358684 558551550 /nfs/dbraw/zinc/55/15/50/558551550.db2.gz SQRDJBNJUJWPJE-FQEVSTJZSA-N 1 1 400.519 2.868 50 10 HFCAMO CS(=O)(=O)N[C@@H]1CCC[N@@H+](Cc2c(O)ccc3cc(Br)ccc32)C1 ZINC000054468713 569284211 /nfs/dbraw/zinc/28/42/11/569284211.db2.gz AKALRTLDXCABNJ-CQSZACIVSA-N 1 1 413.337 2.822 50 10 HFCAMO COc1ccc(CN2CC[N@@H+](Cc3cccc(OC)c3O)C[C@@H]2CCO)c(F)c1 ZINC000020515076 558382728 /nfs/dbraw/zinc/38/27/28/558382728.db2.gz IQROCGWNCKMEJY-SFHVURJKSA-N 1 1 404.482 2.617 50 10 HFCAMO CCCCCCN1C(=O)NC(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000100756873 559263843 /nfs/dbraw/zinc/26/38/43/559263843.db2.gz MLVMSAHZSBXQGQ-CAPFRKAQSA-N 1 1 412.534 2.783 50 10 HFCAMO COc1ccc(N2CC[NH+](CCNC(=O)Cc3noc4ccc(C)cc34)CC2)cc1 ZINC000015675103 568963135 /nfs/dbraw/zinc/96/31/35/568963135.db2.gz GMUKURSNPQMSCT-UHFFFAOYSA-N 1 1 408.502 2.626 50 10 HFCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC(C)(C)C)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000035392522 569034701 /nfs/dbraw/zinc/03/47/01/569034701.db2.gz AISVTHSJEUGKQI-QFIPXVFZSA-N 1 1 422.573 2.883 50 10 HFCAMO CN(C)c1ccc([C@H](CNC(=O)C(=O)NC(C)(C)C)[N@H+]2CCc3ccccc3C2)cc1 ZINC000035392522 569034702 /nfs/dbraw/zinc/03/47/02/569034702.db2.gz AISVTHSJEUGKQI-QFIPXVFZSA-N 1 1 422.573 2.883 50 10 HFCAMO CN(C)c1ccc(C[NH+]2CCN(CC(=O)Nc3cccc4nsnc43)CC2)cc1 ZINC000022752383 558507568 /nfs/dbraw/zinc/50/75/68/558507568.db2.gz BNLVUGOKTZMUQH-UHFFFAOYSA-N 1 1 410.547 2.514 50 10 HFCAMO C[N@@H+]1C[C@]2(C(=O)Nc3ccccc32)[C@@]2(C1)SC(=S)N(Cc1ccccc1)C2=O ZINC000097944010 558950993 /nfs/dbraw/zinc/95/09/93/558950993.db2.gz PKBRSPNFXZCCRU-SFTDATJTSA-N 1 1 409.536 2.621 50 10 HFCAMO CC(=C/c1ccccc1)/C=C1\SC(=S)N(CCC(=O)N2CC[NH+](C)CC2)C1=O ZINC000033317848 559055788 /nfs/dbraw/zinc/05/57/88/559055788.db2.gz JQYCAMITICCEPY-NMHNQTHPSA-N 1 1 415.584 2.998 50 10 HFCAMO CCc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CC[NH+](C)CC3)C2=O)cc1 ZINC000033323832 559059455 /nfs/dbraw/zinc/05/94/55/559059455.db2.gz VQNITLUVCOFHPJ-SAPNQHFASA-N 1 1 403.573 2.614 50 10 HFCAMO CCOc1ccccc1CN1CC[N@@H+](Cc2cccc(OC)c2O)C[C@H]1CCO ZINC000104440509 569008702 /nfs/dbraw/zinc/00/87/02/569008702.db2.gz YIBUMSAGVNVHJH-HXUWFJFHSA-N 1 1 400.519 2.868 50 10 HFCAMO