smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000003830631 552419132 /nfs/dbraw/zinc/41/91/32/552419132.db2.gz STQGQHZAVUOBTE-VVVOFHFBSA-N 0 3 527.526 1.029 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000003830632 552419179 /nfs/dbraw/zinc/41/91/79/552419179.db2.gz STQGQHZAVUOBTE-HBYHRTCUSA-N 0 3 527.526 1.029 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000003830633 552419158 /nfs/dbraw/zinc/41/91/58/552419158.db2.gz STQGQHZAVUOBTE-OCOSWCCZSA-N 0 3 527.526 1.029 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000003830634 552419208 /nfs/dbraw/zinc/41/92/08/552419208.db2.gz STQGQHZAVUOBTE-AWMBXVDSSA-N 0 3 527.526 1.029 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000003995927 552425542 /nfs/dbraw/zinc/42/55/42/552425542.db2.gz STQGQHZAVUOBTE-LLWBROGRSA-N 0 3 527.526 1.029 40 10 in-vitro KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000003995931 552425494 /nfs/dbraw/zinc/42/54/94/552425494.db2.gz STQGQHZAVUOBTE-GKPNIHARSA-N 0 3 527.526 1.029 40 10 in-vitro KDCBHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([N+](C)(C)C)[C@@H](O)[C@@H](C)O1 ZINC000005369381 552500105 /nfs/dbraw/zinc/50/01/05/552500105.db2.gz COYCQUYRQRSTMQ-ZAFHJGIISA-O 0 3 570.615 1.776 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([N+](C)(C)C)[C@@H](O)[C@@H](C)O1 ZINC000005369381 552500104 /nfs/dbraw/zinc/50/01/04/552500104.db2.gz COYCQUYRQRSTMQ-ZAFHJGIISA-O 0 3 570.615 1.776 40 10 KDCBHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([N+](C)(C)C)[C@@H](O)[C@H](C)O1 ZINC000005369383 552500079 /nfs/dbraw/zinc/50/00/79/552500079.db2.gz COYCQUYRQRSTMQ-RPFMNGOASA-O 0 3 570.615 1.776 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([N+](C)(C)C)[C@@H](O)[C@H](C)O1 ZINC000005369383 552500078 /nfs/dbraw/zinc/50/00/78/552500078.db2.gz COYCQUYRQRSTMQ-RPFMNGOASA-O 0 3 570.615 1.776 40 10 KDCBHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([N+](C)(C)C)[C@H](O)[C@@H](C)O1 ZINC000005369384 552500072 /nfs/dbraw/zinc/50/00/72/552500072.db2.gz COYCQUYRQRSTMQ-YWMJOWRBSA-O 0 3 570.615 1.776 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([N+](C)(C)C)[C@H](O)[C@@H](C)O1 ZINC000005369384 552500071 /nfs/dbraw/zinc/50/00/71/552500071.db2.gz COYCQUYRQRSTMQ-YWMJOWRBSA-O 0 3 570.615 1.776 40 10 KDCBHN COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([N+](C)(C)C)[C@H](O)[C@H](C)O1 ZINC000005369385 552500095 /nfs/dbraw/zinc/50/00/95/552500095.db2.gz COYCQUYRQRSTMQ-DQNLOAIHSA-O 0 3 570.615 1.776 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([N+](C)(C)C)[C@H](O)[C@H](C)O1 ZINC000005369385 552500094 /nfs/dbraw/zinc/50/00/94/552500094.db2.gz COYCQUYRQRSTMQ-DQNLOAIHSA-O 0 3 570.615 1.776 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000005766964 552509138 /nfs/dbraw/zinc/50/91/38/552509138.db2.gz CHQMQLOAJJBABN-BWXZRSJMSA-N 0 3 601.630 1.289 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000005766966 552509197 /nfs/dbraw/zinc/50/91/97/552509197.db2.gz CHQMQLOAJJBABN-ADXFCMBGSA-N 0 3 601.630 1.289 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000005766968 552509222 /nfs/dbraw/zinc/50/92/22/552509222.db2.gz CHQMQLOAJJBABN-OFLAVMTMSA-N 0 3 601.630 1.289 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000005766970 552509097 /nfs/dbraw/zinc/50/90/97/552509097.db2.gz CHQMQLOAJJBABN-XLCNCFELSA-N 0 3 601.630 1.289 40 10 KDCBHN COc1cccc2c1C(=N)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000008618619 553102987 /nfs/dbraw/zinc/10/29/87/553102987.db2.gz BLLIIPIJZPKUEG-CRCTYOFUSA-N 0 3 526.542 1.214 40 10 in-vitro KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000011592928 553339212 /nfs/dbraw/zinc/33/92/12/553339212.db2.gz STQGQHZAVUOBTE-PUUMYOGYSA-N 0 3 527.526 1.029 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H]([NH3+])[C@@H](O[C@@H]2CCCCO2)[C@@H](C)O1 ZINC000011616600 553339521 /nfs/dbraw/zinc/33/95/21/553339521.db2.gz KMSKQZKKOZQFFG-QRXNJKMQSA-N 0 3 627.643 1.552 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])[C@@H](O[C@@H]2CCCCO2)[C@@H](C)O1 ZINC000011616602 1066433823 /nfs/dbraw/zinc/43/38/23/1066433823.db2.gz KMSKQZKKOZQFFG-ZWBDOPQWSA-N 0 3 627.643 1.552 40 10 KDCBHN COc1cccc2c1C(=N)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000033918084 553976611 /nfs/dbraw/zinc/97/66/11/553976611.db2.gz BLLIIPIJZPKUEG-GQCOWZTCSA-N 0 3 526.542 1.214 40 10 in-vitro KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000044672332 554302449 /nfs/dbraw/zinc/30/24/49/554302449.db2.gz STQGQHZAVUOBTE-JABDBVHSSA-N 0 3 527.526 1.029 40 10 KDCBHN CN(C)CCNC(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N3CCOCC3)cc1CNCC2=O ZINC000067878856 554534414 /nfs/dbraw/zinc/53/44/14/554534414.db2.gz QQLUGKBSNJYMJC-VXKWHMMOSA-N 0 3 501.672 1.318 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000072131095 553642237 /nfs/dbraw/zinc/64/22/37/553642237.db2.gz STQGQHZAVUOBTE-YBYNTDGZSA-N 0 3 527.526 1.029 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000077286413 553658399 /nfs/dbraw/zinc/65/83/99/553658399.db2.gz STQGQHZAVUOBTE-RPDDNNBZSA-N 0 3 527.526 1.029 40 10 in-vitro KDCBHN COC[C@H]1CCCN1C(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCNCC3)cc1CNCC2=O ZINC000100035154 554187962 /nfs/dbraw/zinc/18/79/62/554187962.db2.gz QILBLIUSTIBAMI-AUHRLHRGSA-N 0 3 525.694 1.627 40 10 KDCBHN O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCNCC3)cc1CNCC2=O)NCc1ccccn1 ZINC000100035161 554187973 /nfs/dbraw/zinc/18/79/73/554187973.db2.gz HXSOECQTAZLHEN-OBDFOFBVSA-N 0 3 518.662 1.701 40 10 KDCBHN O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCNCC3)cc1CNCC2=O)NCc1cccnc1 ZINC000100035166 554187948 /nfs/dbraw/zinc/18/79/48/554187948.db2.gz NJHMIFJYENCFAT-REPBSQRQSA-N 0 3 518.662 1.701 40 10 KDCBHN O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCNCC3)cc1CNCC2=O)NCc1ccncc1 ZINC000100035173 554188017 /nfs/dbraw/zinc/18/80/17/554188017.db2.gz ZIVAJLRJZDDULB-DRYSHGSZSA-N 0 3 518.662 1.701 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(c1csc(N)n1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000104190336 571376390 /nfs/dbraw/zinc/37/63/90/571376390.db2.gz PFDKGMOIHRXRGY-VKQIYWMASA-N 0 3 583.619 1.635 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(c1csc(N)n1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000104190341 571376372 /nfs/dbraw/zinc/37/63/72/571376372.db2.gz PFDKGMOIHRXRGY-ZRBORQEVSA-N 0 3 583.619 1.635 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000105107826 571391620 /nfs/dbraw/zinc/39/16/20/571391620.db2.gz STQGQHZAVUOBTE-CGEQDQBWSA-N 0 3 527.526 1.029 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O[C@H]2CCCCO2)[C@@H](C)O1 ZINC000105397407 571404694 /nfs/dbraw/zinc/40/46/94/571404694.db2.gz KMSKQZKKOZQFFG-HOBMVEOJSA-N 0 3 627.643 1.552 40 10 KDCBHN CCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000107572705 1066437766 /nfs/dbraw/zinc/43/77/66/1066437766.db2.gz CZQVKXODOPXMJQ-GXUJTWFMSA-N 0 3 541.553 1.419 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)Cc1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000150384241 571468217 /nfs/dbraw/zinc/46/82/17/571468217.db2.gz FHYLIUSRKUAYTQ-ISPRIUISSA-N 0 3 661.660 1.795 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)Cc1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000150384242 571468241 /nfs/dbraw/zinc/46/82/41/571468241.db2.gz FHYLIUSRKUAYTQ-XBISFYBNSA-N 0 3 661.660 1.795 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)Cc1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000150384244 571468257 /nfs/dbraw/zinc/46/82/57/571468257.db2.gz FHYLIUSRKUAYTQ-MZCRKNMHSA-N 0 3 661.660 1.795 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)Cc1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000150384246 571468273 /nfs/dbraw/zinc/46/82/73/571468273.db2.gz FHYLIUSRKUAYTQ-CMIYNPBXSA-N 0 3 661.660 1.795 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1cccnc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000150384247 571468235 /nfs/dbraw/zinc/46/82/35/571468235.db2.gz XNPXCAQTDHPAQC-LLWWZGNPSA-N 0 3 648.621 1.261 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1cccnc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000150384248 571468270 /nfs/dbraw/zinc/46/82/70/571468270.db2.gz XNPXCAQTDHPAQC-LDYBSKKZSA-N 0 3 648.621 1.261 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1cccnc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000150384249 571468209 /nfs/dbraw/zinc/46/82/09/571468209.db2.gz XNPXCAQTDHPAQC-GHWFSPSLSA-N 0 3 648.621 1.261 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1cccnc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000150384250 571468213 /nfs/dbraw/zinc/46/82/13/571468213.db2.gz XNPXCAQTDHPAQC-DNKRPCFISA-N 0 3 648.621 1.261 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000150384251 571468203 /nfs/dbraw/zinc/46/82/03/571468203.db2.gz PCSBRUOROMKFCU-LTMDWZNUSA-N 0 3 647.633 1.866 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000150384253 571468239 /nfs/dbraw/zinc/46/82/39/571468239.db2.gz PCSBRUOROMKFCU-HIVKVFQHSA-N 0 3 647.633 1.866 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000150384255 571468276 /nfs/dbraw/zinc/46/82/76/571468276.db2.gz PCSBRUOROMKFCU-XUTQAFIISA-N 0 3 647.633 1.866 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccccc1)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000150384257 571468199 /nfs/dbraw/zinc/46/81/99/571468199.db2.gz PCSBRUOROMKFCU-QKLMOIAFSA-N 0 3 647.633 1.866 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000248016784 572252229 /nfs/dbraw/zinc/25/22/29/572252229.db2.gz KMSKQZKKOZQFFG-CMAIVWAJSA-N 0 3 627.643 1.552 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O[C@@H]2CCCCO2)[C@@H](C)O1 ZINC000248016806 572252342 /nfs/dbraw/zinc/25/23/42/572252342.db2.gz KMSKQZKKOZQFFG-MUVVRGEASA-N 0 3 627.643 1.552 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O[C@@H]2CCCCO2)[C@H](C)O1 ZINC000248016809 572252368 /nfs/dbraw/zinc/25/23/68/572252368.db2.gz KMSKQZKKOZQFFG-WZTZXAJCSA-N 0 3 627.643 1.552 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2CCCCO2)[C@H](C)O1 ZINC000584566997 1066418975 /nfs/dbraw/zinc/41/89/75/1066418975.db2.gz KMSKQZKKOZQFFG-FQSDZSELSA-N 0 3 627.643 1.552 40 10 KDCBHN COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H]([NH3+])[C@@H](O[C@H]2CCCCO2)[C@@H](C)O1 ZINC000584578421 1066356715 /nfs/dbraw/zinc/35/67/15/1066356715.db2.gz KMSKQZKKOZQFFG-BFJSKTFTSA-N 0 3 627.643 1.552 40 10 KDCBHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@](O)(COc2cccc(F)c2)C1 ZINC000585283749 1066220401 /nfs/dbraw/zinc/22/04/01/1066220401.db2.gz ULHATFYARWMDDQ-MUUNZHRXSA-N 0 3 531.625 1.766 40 10 KDCBHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@@](O)(COc2cccc(F)c2)C1 ZINC000585283753 1066220612 /nfs/dbraw/zinc/22/06/12/1066220612.db2.gz ULHATFYARWMDDQ-NDEPHWFRSA-N 0 3 531.625 1.766 40 10 KDCBHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585284185 1066221221 /nfs/dbraw/zinc/22/12/21/1066221221.db2.gz VPBGGZALUHQNCF-MUUNZHRXSA-N 0 3 549.615 1.905 40 10 KDCBHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585284192 1066221567 /nfs/dbraw/zinc/22/15/67/1066221567.db2.gz VPBGGZALUHQNCF-NDEPHWFRSA-N 0 3 549.615 1.905 40 10 KDCBHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@](O)(COc2cccc(F)c2F)C1 ZINC000585287804 1066220567 /nfs/dbraw/zinc/22/05/67/1066220567.db2.gz SETKWHRPMGBODA-MUUNZHRXSA-N 0 3 549.615 1.905 40 10 KDCBHN COCC(=O)N1CCN(CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@@](O)(COc2cccc(F)c2F)C1 ZINC000585287805 1066220339 /nfs/dbraw/zinc/22/03/39/1066220339.db2.gz SETKWHRPMGBODA-NDEPHWFRSA-N 0 3 549.615 1.905 40 10 KDCBHN O=C1NC2(CC[NH+](Cc3ccccc3[O-])CC2)CCOc2ccccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548890501 1066429547 /nfs/dbraw/zinc/42/95/47/1066429547.db2.gz QQCIJWUSNQNBCQ-UXHICEINSA-N 0 3 501.605 1.450 40 10 KDCBHN Cn1ncnc1-c1ccc2c(c1)OCCC1(CC[NH+](Cc3ccccc3[O-])CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548891147 1066430088 /nfs/dbraw/zinc/43/00/88/1066430088.db2.gz XZBBHPCYBWREDE-YADHBBJMSA-N 0 3 582.683 1.245 40 10 KDCBHN O=C1NC2(CC[NH+](Cc3ccccc3[O-])CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548891246 1066430210 /nfs/dbraw/zinc/43/02/10/1066430210.db2.gz ZBBTZZLDTKACEK-RPWUZVMVSA-N 0 3 586.711 1.286 40 10 KDCBHN