smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(C(F)F)cc1Cl 107267876 537957426 /nfs/dbraw/zinc/95/74/26/537957426.db2.gz UEOOTEHJIAJGLL-UHFFFAOYSA-N -1 1 178.565 2.983 50 0 AFAAMM [O-]c1cc(Cl)ccc1C(F)F 107267808 537959260 /nfs/dbraw/zinc/95/92/60/537959260.db2.gz WJZACPAGNVMWIL-UHFFFAOYSA-N -1 1 178.565 2.983 50 0 AFAAMM [O-]c1cc(C(F)F)ccc1Cl 212786222 538191749 /nfs/dbraw/zinc/19/17/49/538191749.db2.gz FGEOUYRLPPYHKB-UHFFFAOYSA-N -1 1 178.565 2.983 50 0 AFAAMM Cc1cc(C=O)c(C(C)C)cc1[O-] 88120924 573070739 /nfs/dbraw/zinc/07/07/39/573070739.db2.gz MIVVOBJNDVJIFR-UHFFFAOYSA-N -1 1 178.231 2.637 50 0 AFAAMM Cc1cc([O-])ccc1C(=O)C(C)(C)C 88120953 573070833 /nfs/dbraw/zinc/07/08/33/573070833.db2.gz FTLQPCXREIXXFZ-UHFFFAOYSA-N -1 1 192.258 2.929 50 0 AFAAMM CC[C@@H](C)c1cc(C=O)ccc1[O-] 88120908 573068183 /nfs/dbraw/zinc/06/81/83/573068183.db2.gz PBPPYZNPSMSITC-MRVPVSSYSA-N -1 1 178.231 2.718 50 0 AFAAMM Cc1cc([O-])ccc1C(=O)CC(C)C 88120952 573069255 /nfs/dbraw/zinc/06/92/55/573069255.db2.gz JOWQCLSGRMJHCS-UHFFFAOYSA-N -1 1 192.258 2.929 50 0 AFAAMM CC(C)CC(=O)c1ccc([O-])cc1 34741353 572106111 /nfs/dbraw/zinc/10/61/11/572106111.db2.gz YFUVTWCBNMKSRV-UHFFFAOYSA-N -1 1 178.231 2.621 50 0 AFAAMM CC[C@H](C)c1cc(C=O)ccc1[O-] 88120909 573067468 /nfs/dbraw/zinc/06/74/68/573067468.db2.gz PBPPYZNPSMSITC-QMMMGPOBSA-N -1 1 178.231 2.718 50 0 AFAAMM Cc1ccc(NC(=S)[S-])cc1 6522547 486710468 /nfs/dbraw/zinc/71/04/68/486710468.db2.gz KJDAVSJXEYEFCD-UHFFFAOYSA-N -1 1 183.301 2.622 50 0 AFAAMM Cc1cccc(NC(=S)[S-])c1 6523096 582711543 /nfs/dbraw/zinc/71/15/43/582711543.db2.gz YPIJYJNKNZDPFQ-UHFFFAOYSA-N -1 1 183.301 2.622 50 0 AFAAMM Cc1ccc(S)c([S-])c1 391963 342936805 /nfs/dbraw/zinc/93/68/05/342936805.db2.gz NIAAGQAEVGMHPM-UHFFFAOYSA-N -1 1 156.275 2.572 50 0 in-vitro AFAAMM Cc1ccc([S-])c(S)c1 391963 342936806 /nfs/dbraw/zinc/93/68/06/342936806.db2.gz NIAAGQAEVGMHPM-UHFFFAOYSA-N -1 1 156.275 2.572 50 0 in-vitro AFAAMM CC(=O)c1ccc([O-])c2ccccc12 1720486 166323633 /nfs/dbraw/zinc/32/36/33/166323633.db2.gz SAPGSAHOBOEJDV-UHFFFAOYSA-N -1 1 186.210 2.748 50 0 AFAAMM CC(C)(C)C(=O)c1ccc([O-])cc1 32144058 166345172 /nfs/dbraw/zinc/34/51/72/166345172.db2.gz GTFQCBPFABJXEM-UHFFFAOYSA-N -1 1 178.231 2.621 50 0 AFAAMM CC(C)(C)c1cc(C=O)ccc1[O-] 33605323 166382652 /nfs/dbraw/zinc/38/26/52/166382652.db2.gz IBZZAKITZYDOFP-UHFFFAOYSA-N -1 1 178.231 2.502 50 0 in-vitro AFAAMM CCCCC(=O)c1ccc([O-])cc1 1681257 166845556 /nfs/dbraw/zinc/84/55/56/166845556.db2.gz ZKCJJGOOPOIZTE-UHFFFAOYSA-N -1 1 178.231 2.765 50 0 biogenic,in-vitro AFAAMM CCCOc1ccc(Cl)c([O-])c1 261494086 167018279 /nfs/dbraw/zinc/01/82/79/167018279.db2.gz PNNZWVQIMULHTJ-UHFFFAOYSA-N -1 1 186.638 2.834 50 0 AFAAMM CCCc1cc(F)c([O-])c(F)c1 116431651 167099793 /nfs/dbraw/zinc/09/97/93/167099793.db2.gz ILQZCTDZLUKETN-UHFFFAOYSA-N -1 1 172.174 2.623 50 0 AFAAMM CCN(CC)c1ccc(N=O)c([O-])c1 31702882 167176015 /nfs/dbraw/zinc/17/60/15/167176015.db2.gz NXYYRSJPSPRDEO-UHFFFAOYSA-N -1 1 194.234 2.636 50 0 in-vitro AFAAMM COc1cc([O-])c(Cl)cc1Cl 34593084 168237806 /nfs/dbraw/zinc/23/78/06/168237806.db2.gz PTQSMAIBWQQYKJ-UHFFFAOYSA-N -1 1 193.029 2.708 50 0 in-vitro AFAAMM Cc1nc(Cl)c([O-])c(C)c1Cl 41124417 168943178 /nfs/dbraw/zinc/94/31/78/168943178.db2.gz SXQZQSOUQDQSHE-UHFFFAOYSA-N -1 1 192.045 2.711 50 0 AFAAMM Cn1c(C2CCCCC2)n[n-]c1=S 17957871 169030868 /nfs/dbraw/zinc/03/08/68/169030868.db2.gz GEEGFTNWHBZPJG-UHFFFAOYSA-N -1 1 197.307 2.525 50 0 in-vitro AFAAMM O=C(c1ccccc1)c1ccc([O-])cc1 388760 169363683 /nfs/dbraw/zinc/36/36/83/169363683.db2.gz NPFYZDNDJHZQKY-UHFFFAOYSA-N -1 1 198.221 2.623 50 0 in-vitro AFAAMM COc1ccc([O-])c(Cl)c1Cl 410132 170995266 /nfs/dbraw/zinc/99/52/66/170995266.db2.gz WIISWCJUGKFBMI-UHFFFAOYSA-N -1 1 193.029 2.708 50 0 AFAAMM [O-]c1ccc(C(F)(F)F)c(F)c1F 2560162 171007370 /nfs/dbraw/zinc/00/73/70/171007370.db2.gz WWJVQVQWMHTPNE-UHFFFAOYSA-N -1 1 198.090 2.689 50 0 in-vitro AFAAMM [O-]c1cc(C(F)(F)F)ccc1F 4265115 171012280 /nfs/dbraw/zinc/01/22/80/171012280.db2.gz MCOSBFKOUQAIJS-UHFFFAOYSA-N -1 1 180.100 2.550 50 0 in-vitro AFAAMM [O-]c1c(Cl)ccc2cccnc12 13208912 171026502 /nfs/dbraw/zinc/02/65/02/171026502.db2.gz RMJFNYXBFISIET-UHFFFAOYSA-N -1 1 179.606 2.594 50 0 in-vitro AFAAMM O=c1cc(-c2cccc(Cl)c2)[n-]o1 71976571 171108705 /nfs/dbraw/zinc/10/87/05/171108705.db2.gz ROFJIKUAVLOYFV-UHFFFAOYSA-N -1 1 195.605 2.701 50 0 AFAAMM [O-]c1c(F)cc(C(F)(F)F)cc1F 91252062 171134756 /nfs/dbraw/zinc/13/47/56/171134756.db2.gz DYSIHTLTKLQXFN-UHFFFAOYSA-N -1 1 198.090 2.689 50 0 AFAAMM [O-]c1ccc(Cl)cc1-c1ccno1 100002813 171143179 /nfs/dbraw/zinc/14/31/79/171143179.db2.gz AAJXJLYUWKMQNO-UHFFFAOYSA-N -1 1 195.605 2.701 50 0 in-vitro AFAAMM [O-]c1cc(C(F)(F)F)c(F)cc1F 238728055 171156932 /nfs/dbraw/zinc/15/69/32/171156932.db2.gz ZVRXLZAJKACJDR-UHFFFAOYSA-N -1 1 198.090 2.689 50 0 AFAAMM [O-]c1ccc(Cl)cc1Cl 388057 342935721 /nfs/dbraw/zinc/93/57/21/342935721.db2.gz HFZWRUODUSTPEG-UHFFFAOYSA-N -1 1 163.003 2.699 50 0 endogenous,in-man AFAAMM CCn1c(C2CCCC2)n[n-]c1=S 2526634 342974448 /nfs/dbraw/zinc/97/44/48/342974448.db2.gz UGFRRDLAVPGKDJ-UHFFFAOYSA-N -1 1 197.307 2.618 50 0 in-vitro AFAAMM Cc1n[n-]c(=S)n1C1CCCCC1 2619166 342979584 /nfs/dbraw/zinc/97/95/84/342979584.db2.gz TVUFIKOJYIKYPF-UHFFFAOYSA-N -1 1 197.307 2.754 50 0 in-vitro AFAAMM CCCCCCc1n[n-]c(=S)n1C 16957886 343045055 /nfs/dbraw/zinc/04/50/55/343045055.db2.gz AUFAWIILZVUJLW-UHFFFAOYSA-N -1 1 199.323 2.600 50 0 AFAAMM Cc1cc([O-])c(C(C)C)cc1C=O 34319661 343116323 /nfs/dbraw/zinc/11/63/23/343116323.db2.gz XPYRAGGZLQXCBO-UHFFFAOYSA-N -1 1 178.231 2.637 50 0 AFAAMM CCC(=O)c1cccc(Cl)c1[O-] 39377762 343211468 /nfs/dbraw/zinc/21/14/68/343211468.db2.gz GMFWHBJASTVOFN-UHFFFAOYSA-N -1 1 184.622 2.638 50 0 in-vitro AFAAMM CCCC(=O)c1ccc([O-])cc1C 71453583 343552735 /nfs/dbraw/zinc/55/27/35/343552735.db2.gz YYBLGHXMEUSNLA-UHFFFAOYSA-N -1 1 178.231 2.683 50 0 AFAAMM Cc1cc([O-])ccc1C(=O)C(C)C 85223867 343641691 /nfs/dbraw/zinc/64/16/91/343641691.db2.gz IKJSSIGCMJNMLN-UHFFFAOYSA-N -1 1 178.231 2.539 50 0 AFAAMM Cc1ccc2c(Cl)c([O-])ccc2n1 85385436 343642694 /nfs/dbraw/zinc/64/26/94/343642694.db2.gz UJLNMPLONUMQOO-UHFFFAOYSA-N -1 1 193.633 2.902 50 0 AFAAMM CC(C)Oc1ccc(Cl)c([O-])c1 95710788 343685937 /nfs/dbraw/zinc/68/59/37/343685937.db2.gz GCNXSWJKGRGPII-UHFFFAOYSA-N -1 1 186.638 2.833 50 0 AFAAMM [O-]c1cc(F)c(Cl)c(Cl)c1 138934466 343991717 /nfs/dbraw/zinc/99/17/17/343991717.db2.gz LHPYRWOMBLZYDG-UHFFFAOYSA-N -1 1 180.993 2.838 50 0 AFAAMM [O-]c1cc(F)ccc1C(F)(F)F 2560196 351311151 /nfs/dbraw/zinc/31/11/51/351311151.db2.gz QWLZSSYHAJSEHU-UHFFFAOYSA-N -1 1 180.100 2.550 50 0 in-vitro AFAAMM O=Nc1c([O-])ccc2ccc(O)cc12 4829905 351334452 /nfs/dbraw/zinc/33/44/52/351334452.db2.gz FBSPVPGRNVGTBQ-UHFFFAOYSA-N -1 1 189.170 2.649 50 0 AFAAMM S=c1[n-]nc(C2CCCCC2)[nH]1 13114196 351367195 /nfs/dbraw/zinc/36/71/95/351367195.db2.gz WVVOQISRKUBCIG-UHFFFAOYSA-N -1 1 183.280 2.515 50 0 AFAAMM O=Nc1c([O-])ccc2ccccc12 17821066 351384251 /nfs/dbraw/zinc/38/42/51/351384251.db2.gz YXAOOTNFFAQIPZ-UHFFFAOYSA-N -1 1 173.171 2.943 50 0 in-vitro AFAAMM [O-]c1cc(F)c(C(F)(F)F)c(F)c1 34248684 351436532 /nfs/dbraw/zinc/43/65/32/351436532.db2.gz NAOKJLSRDFRVLJ-UHFFFAOYSA-N -1 1 198.090 2.689 50 0 AFAAMM [O-]c1cc2ccccc2nc1Cl 34330195 351438715 /nfs/dbraw/zinc/43/87/15/351438715.db2.gz YXEMPRTUAQVUOI-UHFFFAOYSA-N -1 1 179.606 2.594 50 0 AFAAMM [O-]c1cc2cc[nH]c2cc1Cl 45820066 351544983 /nfs/dbraw/zinc/54/49/83/351544983.db2.gz ZSLWUFKUPMDLQT-UHFFFAOYSA-N -1 1 167.595 2.527 50 0 AFAAMM [O-]c1ccc2ncccc2c1Cl 57348160 351578750 /nfs/dbraw/zinc/57/87/50/351578750.db2.gz UEKMSHRIEDVXED-UHFFFAOYSA-N -1 1 179.606 2.594 50 0 AFAAMM [O-]c1ccccc2c3c(nc1-2)CCCC3 102729865 351707061 /nfs/dbraw/zinc/70/70/61/351707061.db2.gz ILHJGHOTBWZOMB-UHFFFAOYSA-N -1 1 199.253 2.771 50 0 AFAAMM [O-]c1cc(Cl)c(F)c(Cl)c1 226958951 351802692 /nfs/dbraw/zinc/80/26/92/351802692.db2.gz YCDCEIPNXTXMTJ-UHFFFAOYSA-N -1 1 180.993 2.838 50 0 AFAAMM CCOc1ccc([O-])c(Cl)c1F 261508602 351891951 /nfs/dbraw/zinc/89/19/51/351891951.db2.gz VCTACYSDOWRPQW-UHFFFAOYSA-N -1 1 190.601 2.583 50 0 AFAAMM [O-]c1cnc2ccccc2c1Cl 32221259 371631029 /nfs/dbraw/zinc/63/10/29/371631029.db2.gz CROCQRVPMDNMEU-UHFFFAOYSA-N -1 1 179.606 2.594 50 0 in-vitro AFAAMM [O-]c1cc(Cl)ccc1-c1ccno1 75598499 371648696 /nfs/dbraw/zinc/64/86/96/371648696.db2.gz QOAUHUZBNWNKBU-UHFFFAOYSA-N -1 1 195.605 2.701 50 0 AFAAMM