smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1cc(F)c(=O)[n-]c1=O)OCc1ccccc1 ZINC000005886505 556068483 /nfs/dbraw/zinc/06/84/83/556068483.db2.gz NACMHNJXBLLZCA-ADVQIIOHSA-N -1 3 425.369 -1.418 40 0 IAABHM O=C(N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1cc(F)c(=O)[n-]c1=O)OCc1ccccc1 ZINC000005886511 556068521 /nfs/dbraw/zinc/06/85/21/556068521.db2.gz NACMHNJXBLLZCA-HAFSJTIUSA-N -1 3 425.369 -1.418 40 0 IAABHM O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1cc(F)c(=O)[n-]c1=O)OCc1ccccc1 ZINC000005886516 556068362 /nfs/dbraw/zinc/06/83/62/556068362.db2.gz NACMHNJXBLLZCA-YTBGYOSVSA-N -1 3 425.369 -1.418 40 0 IAABHM O=C(N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1n1cc(F)c(=O)[n-]c1=O)OCc1ccccc1 ZINC000005886525 556068500 /nfs/dbraw/zinc/06/85/00/556068500.db2.gz NACMHNJXBLLZCA-JAAXMTQOSA-N -1 3 425.369 -1.418 40 0 IAABHM O=c1[n-]cnc2c1nc(N1CCN(C[C@H](O)CO)CC1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000016546180 557474437 /nfs/dbraw/zinc/47/44/37/557474437.db2.gz CBFLAXHZRPKUSN-GVHPOEMQSA-N -1 3 426.430 -3.794 40 0 IAABHM O=c1[n-]cnc2c1nc(N1CCN(C[C@H](O)CO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000016546184 527446161 /nfs/dbraw/zinc/44/61/61/527446161.db2.gz CBFLAXHZRPKUSN-QENPXYIGSA-N -1 3 426.430 -3.794 40 0 IAABHM CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H](OC(C)=O)[C@@H]2O[C@@H]1n1cc(Br)c(=O)[n-]c1=O ZINC000030835744 557783950 /nfs/dbraw/zinc/78/39/50/557783950.db2.gz QKMYCIHZVJKDMO-OMHSBUABSA-N -1 3 433.167 -1.015 40 0 IAABHM CC(=O)O[C@@H]1[C@H]2OC(=O)[C@@H](OC(C)=O)[C@@H]2O[C@@H]1n1cc(Br)c(=O)[n-]c1=O ZINC000030835749 557783998 /nfs/dbraw/zinc/78/39/98/557783998.db2.gz QKMYCIHZVJKDMO-PPRSSJNSSA-N -1 3 433.167 -1.015 40 0 IAABHM O=c1[n-]cnc2c1nc(N1CCN(C[C@H](O)CO)CC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000033709097 557809202 /nfs/dbraw/zinc/80/92/02/557809202.db2.gz CBFLAXHZRPKUSN-VMCRYPJNSA-N -1 3 426.430 -3.794 40 0 IAABHM O=c1[n-]cnc2c1nc(N1CCN(C[C@H](O)CO)CC1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000033709098 557809183 /nfs/dbraw/zinc/80/91/83/557809183.db2.gz CBFLAXHZRPKUSN-YNOLBEGSSA-N -1 3 426.430 -3.794 40 0 IAABHM CC(=O)O[C@@H]1[C@H]2OC(=O)[C@@H](OC(C)=O)[C@H]2O[C@@H]1n1cc(Br)c(=O)[n-]c1=O ZINC000036644207 556599327 /nfs/dbraw/zinc/59/93/27/556599327.db2.gz QKMYCIHZVJKDMO-LIJGXYGRSA-N -1 3 433.167 -1.015 40 0 IAABHM CC(=O)O[C@@H]1C(=O)O[C@@H]2[C@H](OC(C)=O)[C@@H](n3cc(Br)c(=O)[n-]c3=O)O[C@H]12 ZINC000036644208 556599285 /nfs/dbraw/zinc/59/92/85/556599285.db2.gz QKMYCIHZVJKDMO-NDCWEZFPSA-N -1 3 433.167 -1.015 40 0 IAABHM CC(=O)[C@H](O)[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C[C@@]1(O)C(C)=O ZINC000095869662 557160980 /nfs/dbraw/zinc/16/09/80/557160980.db2.gz DGRGHHLYYGCOEE-BSTOTGJRSA-N -1 3 438.174 -1.301 40 0 IAABHM CC(=O)[C@@H](O)[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C[C@@]1(O)C(C)=O ZINC000095869663 557161083 /nfs/dbraw/zinc/16/10/83/557161083.db2.gz DGRGHHLYYGCOEE-VWMGYNLJSA-N -1 3 438.174 -1.301 40 0 IAABHM COC(=O)[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000096031597 1068723215 /nfs/dbraw/zinc/72/32/15/1068723215.db2.gz GFRZEVCMPAIXDT-DKBOKBLXSA-N -1 3 446.340 -1.459 40 0 IAABHM C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@@H]5OC(=O)[C@@]3(O[C@]3([O-])OC(=O)[C@H](O)[C@]43[C@H](C(C)(C)C)[C@H]5O)[C@@]12O ZINC000100497357 557262354 /nfs/dbraw/zinc/26/23/54/557262354.db2.gz WJFGDWCYRKKVKT-ZHGXZXMXSA-N -1 3 440.401 -2.050 40 0 IAABHM C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@]3([O-])OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O ZINC000100497362 557262271 /nfs/dbraw/zinc/26/22/71/557262271.db2.gz WJFGDWCYRKKVKT-GTRQYPRKSA-N -1 3 440.401 -2.050 40 0 IAABHM CC(=O)O[C@H]1C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](n3cc(Br)c(=O)[n-]c3=O)O[C@@H]12 ZINC000222021531 557332065 /nfs/dbraw/zinc/33/20/65/557332065.db2.gz QKMYCIHZVJKDMO-FOKACVKASA-N -1 3 433.167 -1.015 40 0 IAABHM CC(=O)O[C@H]1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H](n3cc(Br)c(=O)[n-]c3=O)O[C@@H]12 ZINC000222021595 557332109 /nfs/dbraw/zinc/33/21/09/557332109.db2.gz QKMYCIHZVJKDMO-CDPPZIPSSA-N -1 3 433.167 -1.015 40 0 IAABHM O=c1[n-]cnc2c1nc(N1CCN(C[C@@H](O)CO)CC1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000253561387 569208816 /nfs/dbraw/zinc/20/88/16/569208816.db2.gz CBFLAXHZRPKUSN-AVDOMFJMSA-N -1 3 426.430 -3.381 40 0 IAABHM O=c1[n-]cnc2c1nc(N1CCN(C[C@@H](O)CO)CC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000253561388 569208850 /nfs/dbraw/zinc/20/88/50/569208850.db2.gz CBFLAXHZRPKUSN-HSEKGRGVSA-N -1 3 426.430 -3.381 40 0 IAABHM O=c1[n-]cnc2c1nc(N1CCN(C[C@@H](O)CO)CC1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000253561389 569208877 /nfs/dbraw/zinc/20/88/77/569208877.db2.gz CBFLAXHZRPKUSN-SRCWZXTASA-N -1 3 426.430 -3.381 40 0 IAABHM O=c1[n-]cnc2c1nc(N1CCN(C[C@@H](O)CO)CC1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000253561390 569208872 /nfs/dbraw/zinc/20/88/72/569208872.db2.gz CBFLAXHZRPKUSN-ZGOQAQPGSA-N -1 3 426.430 -3.381 40 0 IAABHM C[C@]1(O)CC2(CCN(C(=O)CC[C@H](N)C(N)=O)CC2)OC[C@@H]1n1cc(F)c(=O)[n-]c1=O ZINC000257329668 568724224 /nfs/dbraw/zinc/72/42/24/568724224.db2.gz XKYHZNDIILZVBZ-LXIYXOSZSA-N -1 3 441.460 -1.246 40 0 IAABHM C[C@]1(O)COC2(CCN(C(=O)[C@@H](N)CC(=O)[O-])CC2)C[C@@H]1n1cnc2c1nc(N)nc2N ZINC000585263564 569585197 /nfs/dbraw/zinc/58/51/97/569585197.db2.gz PVUDCDIOKNBLJA-FHGNATFXSA-N -1 3 448.484 -1.134 40 0 IAABHM C[C@@]1(O)CC2(CCN(C(=O)C[C@H](N)C(=O)[O-])CC2)OC[C@H]1n1cnc2c1nc(N)nc2N ZINC000585283661 569585107 /nfs/dbraw/zinc/58/51/07/569585107.db2.gz BLJDNARAZSSTSW-CSJMPQKXSA-N -1 3 448.484 -1.134 40 0 IAABHM Cn1c2ncn([C@@H]3CN(C(=O)C[C@H](N)C(=O)[O-])C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585285790 568619062 /nfs/dbraw/zinc/61/90/62/568619062.db2.gz MTQHRBPXBXGOPH-JXKOVVAVSA-N -1 3 438.441 -2.879 40 0 IAABHM Cn1c2ncn([C@H]3CN(C(=O)C[C@H](N)C(=O)[O-])C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585285794 568618996 /nfs/dbraw/zinc/61/89/96/568618996.db2.gz MTQHRBPXBXGOPH-UYLUIQCMSA-N -1 3 438.441 -2.879 40 0 IAABHM C[C@@]1(O)CC2(CCN(C(=O)[C@@H](N)CC(=O)[O-])CC2)OC[C@H]1n1cnc2c1nc(N)nc2N ZINC000585285812 569585125 /nfs/dbraw/zinc/58/51/25/569585125.db2.gz MUXUUNNRIILHRE-CSJMPQKXSA-N -1 3 448.484 -1.134 40 0 IAABHM Cn1c2ncn([C@@H]3CN(C(=O)[C@@H](N)CC(=O)[O-])C[C@@H](O)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286332 557225293 /nfs/dbraw/zinc/22/52/93/557225293.db2.gz PXCRTYLWTBRTOT-JXKOVVAVSA-N -1 3 438.441 -2.879 40 0 IAABHM Cn1c2ncn([C@H]3CN(C(=O)[C@@H](N)CC(=O)[O-])C[C@H](O)C[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286335 557225153 /nfs/dbraw/zinc/22/51/53/557225153.db2.gz PXCRTYLWTBRTOT-UYLUIQCMSA-N -1 3 438.441 -2.879 40 0 IAABHM