smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[n-]c(=O)n(C[C@@]2(CO)C[C@@H]2CO)cc1I ZINC000000592581 210249993 /nfs/dbraw/zinc/24/99/93/210249993.db2.gz JSGIWNISLYMYGA-LHLIQPBNSA-N -1 3 352.128 -0.868 1 0 FBAFHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)C2)cc1I ZINC000001573235 210360089 /nfs/dbraw/zinc/36/00/89/210360089.db2.gz NEWOWXPKUVLDTM-HAFWLYHUSA-N -1 3 352.128 -0.555 1 0 FBAFHM CO[C@@H]1N([C@@H]2C[C@@H](O)[C@@H](CO)O2)C(=O)[N-]C(=O)[C@@]1(F)Br ZINC000001639718 204015339 /nfs/dbraw/zinc/01/53/39/204015339.db2.gz JXBABPBZPSKYSI-SZKCDQRNSA-N -1 3 357.132 -0.960 1 0 FBAFHM CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)N)C(=O)[O-] ZINC000003952423 204116411 /nfs/dbraw/zinc/11/64/11/204116411.db2.gz ZFCGPWGFGUDLHO-UHFZAUJKSA-N -1 3 357.407 -0.613 1 0 FBAFHM CC[C@@H](C)[C@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@@H](C)N)C(=O)[O-] ZINC000013369770 560215204 /nfs/dbraw/zinc/21/52/04/560215204.db2.gz ZFCGPWGFGUDLHO-RMPHRYRLSA-N -1 3 357.407 -0.613 1 0 in-vitro FBAFHM CC[C@H](C)[C@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@@H](C)N)C(=O)[O-] ZINC000013369772 560215246 /nfs/dbraw/zinc/21/52/46/560215246.db2.gz ZFCGPWGFGUDLHO-RNWYCLNJSA-N -1 3 357.407 -0.613 1 0 in-vitro FBAFHM CC[C@@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@@H](C)N)C(=O)[O-] ZINC000013369774 560215250 /nfs/dbraw/zinc/21/52/50/560215250.db2.gz ZFCGPWGFGUDLHO-LDMBFOFVSA-N -1 3 357.407 -0.613 1 0 in-vitro FBAFHM CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@@H](C)N)C(=O)[O-] ZINC000013369776 560215239 /nfs/dbraw/zinc/21/52/39/560215239.db2.gz ZFCGPWGFGUDLHO-KZZRWZIVSA-N -1 3 357.407 -0.613 1 0 in-vitro FBAFHM NS(=O)(=O)c1ccc(NC(=O)CNCC(=O)[O-])c(Br)c1 ZINC000013472887 220068551 /nfs/dbraw/zinc/06/85/51/220068551.db2.gz GICAXMYITQGXAV-UHFFFAOYSA-N -1 3 366.193 -0.291 1 0 FBAFHM CO[C@@H]1N([C@H]2C[C@@H](O)[C@@H](CO)O2)C(=O)[N-]C(=O)[C@@]1(F)Br ZINC000017353879 211185308 /nfs/dbraw/zinc/18/53/08/211185308.db2.gz JXBABPBZPSKYSI-IMMRVLMCSA-N -1 3 357.132 -0.960 1 0 FBAFHM CO[C@H]1N([C@H]2C[C@@H](O)[C@@H](CO)O2)C(=O)[N-]C(=O)[C@@]1(F)Br ZINC000017353880 211184436 /nfs/dbraw/zinc/18/44/36/211184436.db2.gz JXBABPBZPSKYSI-LGXPVLIESA-N -1 3 357.132 -0.960 1 0 FBAFHM O=c1[n-]c(=O)n([C@@H]2CO[C@@H](CO)S2)cc1I ZINC000026292480 207911782 /nfs/dbraw/zinc/91/17/82/207911782.db2.gz YMPAONUNZOESDC-NTSWFWBYSA-N -1 3 356.141 -0.278 1 0 FBAFHM COC(=O)[C@H](Cc1ccc(OC)c(OC)c1)NC(=O)[C@@H](N)CC(=O)[O-] ZINC000027420503 211463090 /nfs/dbraw/zinc/46/30/90/211463090.db2.gz YXQKYLIMPHHIFO-QWRGUYRKSA-N -1 3 354.359 -0.294 1 0 FBAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@H](CO)S2)cc1I ZINC000027878116 211475668 /nfs/dbraw/zinc/47/56/68/211475668.db2.gz LILXFAKUXPTIFM-LYFYHCNISA-N -1 3 370.168 -0.502 1 0 FBAFHM O=c1[n-]c(=O)n([C@@H]2C[C@H](CO)C[C@@H]2CO)cc1I ZINC000028636216 220579201 /nfs/dbraw/zinc/57/92/01/220579201.db2.gz GSFURJRGVWGCNJ-ZXFLCMHBSA-N -1 3 366.155 -0.307 1 0 FBAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](CO)[C@@H](O)[C@@H]2F)cc1I ZINC000029485447 220606673 /nfs/dbraw/zinc/60/66/73/220606673.db2.gz LAEQEBUUOBKCEN-PXBUCIJWSA-N -1 3 370.118 -0.607 1 0 FBAFHM C[C@@H]1[C@H](n2cc(I)c(=O)[n-]c2=O)O[C@H](CO)[C@H]1O ZINC000033815815 208101239 /nfs/dbraw/zinc/10/12/39/208101239.db2.gz BGSUPOZREXUCCO-WOPPDYDQSA-N -1 3 368.127 -0.972 1 0 FBAFHM COC(=N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)c2[nH]cnc(=N[O-])c12 ZINC000034815293 208111542 /nfs/dbraw/zinc/11/15/42/208111542.db2.gz UMYYGUZQXUGDRS-MVNCPAOLSA-N -1 3 353.335 -0.794 1 0 FBAFHM Cn1c2nc3n(c2c(=O)n(C)c1=O)c(=O)c(N)c([O-])n3Cc1ccccc1 ZINC000039125320 208209149 /nfs/dbraw/zinc/20/91/49/208209149.db2.gz RJARYDKFBCUNOL-UHFFFAOYSA-N -1 3 368.353 -0.617 1 0 FBAFHM CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@H](NC(=O)[C@H](C)N)C(=O)[O-] ZINC000040424126 210044134 /nfs/dbraw/zinc/04/41/34/210044134.db2.gz ZSYIAUXMQLVKIL-BLTCOFLISA-N -1 3 369.418 -0.615 1 0 in-vitro FBAFHM O=c1[n-]c(=O)n([C@@H]2C[C@H](CO)C[C@@H]2O)cc1I ZINC000040651370 208261326 /nfs/dbraw/zinc/26/13/26/208261326.db2.gz YTGFYCGQKIPXFJ-ARDNSNSESA-N -1 3 352.128 -0.555 1 0 FBAFHM CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000040753374 208268290 /nfs/dbraw/zinc/26/82/90/208268290.db2.gz WCHONUZTYDQMBY-SAXRGWBVSA-N -1 3 365.434 -0.114 1 0 FBAFHM CCC(=O)O[C@H]1C=C2c3cc4c(c([O-])c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4 ZINC000040899881 208274871 /nfs/dbraw/zinc/27/48/71/208274871.db2.gz QSYHKMREWZFKCA-QBVOZJPGSA-N -1 3 363.322 -0.327 1 0 FBAFHM COC(=N)c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)c2[nH]cnc(=N[O-])c12 ZINC000049019718 205168046 /nfs/dbraw/zinc/16/80/46/205168046.db2.gz UMYYGUZQXUGDRS-FFXZEABUSA-N -1 3 353.335 -0.794 1 0 FBAFHM COC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)O[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C ZINC000095597728 209083273 /nfs/dbraw/zinc/08/32/73/209083273.db2.gz QQUWYVXGWYNMJT-STPAWDDFSA-N -1 3 370.402 -0.186 1 0 FBAFHM CCOC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)O[C@@H]1CCCC[C@@H]1C ZINC000096902632 222136088 /nfs/dbraw/zinc/13/60/88/222136088.db2.gz SFKKRJIOBFCZIM-KQXIARHKSA-N -1 3 358.391 -0.042 1 0 FBAFHM CCOC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)O[C@H]1CCCC[C@@H]1C ZINC000096902634 222136699 /nfs/dbraw/zinc/13/66/99/222136699.db2.gz SFKKRJIOBFCZIM-ZPFDUUQYSA-N -1 3 358.391 -0.042 1 0 FBAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CF)O2)cc1I ZINC000169317487 206250117 /nfs/dbraw/zinc/25/01/17/206250117.db2.gz FKNLAKBTWAHHDS-RRKCRQDMSA-N -1 3 356.091 -0.241 1 0 FBAFHM Cc1ccc(-c2nc3c(nc[n-]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000169352155 206253159 /nfs/dbraw/zinc/25/31/59/206253159.db2.gz PHQAKDSMEGYNRL-CNEMSGBDSA-N -1 3 358.354 -0.293 1 0 FBAFHM