smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](O)Cc1ccccc1Br ZINC000037465447 343345854 /nfs/dbraw/zinc/34/58/54/343345854.db2.gz UFPXZMODXKUNDI-VIFPVBQESA-N 0 0 229.117 2.763 30 0 BFACRN O[C@@H]1CCCC[C@@H]1c1ccc(F)c(F)c1 ZINC000015440921 183190023 /nfs/dbraw/zinc/19/00/23/183190023.db2.gz IUZJQZVSOALILO-BXKDBHETSA-N 0 0 212.239 2.983 30 0 BFACRN CNc1cc(F)c(Br)c(F)c1 ZINC000036533371 383904065 /nfs/dbraw/zinc/90/40/65/383904065.db2.gz ZFTMKPMFIARRLT-UHFFFAOYSA-N 0 0 222.032 2.769 30 0 BFACRN FC(F)(F)[C@@H]1CCC[C@@H](C(F)(F)F)N1 ZINC000079387515 384493528 /nfs/dbraw/zinc/49/35/28/384493528.db2.gz APPHZZVNZFLFTE-WHFBIAKZSA-N 0 0 221.144 2.622 30 0 BFACRN Cn1cccc1[C@@H](O)c1cc(F)cc(Cl)c1 ZINC000095727652 385590571 /nfs/dbraw/zinc/59/05/71/385590571.db2.gz VPYUJHRDKFNTLW-LBPRGKRZSA-N 0 0 239.677 2.899 30 0 BFACRN Cc1ccc([C@H](O)c2cccn2C)cc1F ZINC000095727800 385592345 /nfs/dbraw/zinc/59/23/45/385592345.db2.gz SCJPCUVGDYZJRI-ZDUSSCGKSA-N 0 0 219.259 2.554 30 0 BFACRN COc1ccc([C@@H](C)O)cc1OCC(C)C ZINC000095739648 175177752 /nfs/dbraw/zinc/17/77/52/175177752.db2.gz LXRYDYGXJRXWTG-SNVBAGLBSA-N 0 0 224.300 2.783 30 0 BFACRN C[C@H](O)Cc1ccc(Cl)cc1Cl ZINC000032010417 177003080 /nfs/dbraw/zinc/00/30/80/177003080.db2.gz CNAHQWRKXSWOST-LURJTMIESA-N 0 0 205.084 2.917 30 0 BFACRN Cc1cc(OCC(C)C)cc(C)c1CO ZINC000095739726 178209502 /nfs/dbraw/zinc/20/95/02/178209502.db2.gz GZCWRMHELIKXHG-UHFFFAOYSA-N 0 0 208.301 2.831 30 0 BFACRN CC[C@H](O)Cc1c(F)cccc1Cl ZINC000049346887 343596027 /nfs/dbraw/zinc/59/60/27/343596027.db2.gz ZIXDCFFMHSBRQS-ZETCQYMHSA-N 0 0 202.656 2.793 30 0 BFACRN Cn1cccc1[C@H](O)c1ccc(F)c(Cl)c1 ZINC000095727643 188365243 /nfs/dbraw/zinc/36/52/43/188365243.db2.gz MKIIHTRXIQCDEO-GFCCVEGCSA-N 0 0 239.677 2.899 30 0 BFACRN O=Cc1ccc(-c2cccc(C=O)c2)o1 ZINC000004312944 387437973 /nfs/dbraw/zinc/43/79/73/387437973.db2.gz AUTGTTOFPBKQAX-UHFFFAOYSA-N 0 0 200.193 2.572 30 0 BFACRN COC(=S)N(C)c1cc(C)cc(C)c1 ZINC000015444414 173923510 /nfs/dbraw/zinc/92/35/10/173923510.db2.gz XFKHNXHCJOPURP-UHFFFAOYSA-N 0 0 209.314 2.671 30 0 BFACRN CC(C)COc1cc(C=O)cc(F)c1F ZINC000095732256 187326689 /nfs/dbraw/zinc/32/66/89/187326689.db2.gz AKFUPASLVANZBJ-UHFFFAOYSA-N 0 0 214.211 2.812 30 0 BFACRN CC(C)(CO)c1ccc(Br)cc1 ZINC000032015732 187256758 /nfs/dbraw/zinc/25/67/58/187256758.db2.gz HHHZLLZSLJJFER-UHFFFAOYSA-N 0 0 229.117 2.719 30 0 BFACRN CN(C)c1ccc([C@H]2CCCC[C@H]2O)cc1 ZINC000015440945 347113462 /nfs/dbraw/zinc/11/34/62/347113462.db2.gz ZXKTVAKRBCYSID-ZIAGYGMSSA-N 0 0 219.328 2.771 30 0 BFACRN Cn1cccc1[C@H](O)c1ccc(Cl)c(F)c1 ZINC000095727655 188365269 /nfs/dbraw/zinc/36/52/69/188365269.db2.gz HGJZUWIHAQBULS-GFCCVEGCSA-N 0 0 239.677 2.899 30 0 BFACRN COC(=O)COc1ccc(Cl)c(Cl)c1 ZINC000037374637 357331113 /nfs/dbraw/zinc/33/11/13/357331113.db2.gz DOMYNIJHLOOSIU-UHFFFAOYSA-N 0 0 235.066 2.545 30 0 BFACRN NC(=S)Nc1cc(F)cc(C(F)(F)F)c1 ZINC000067800242 181319383 /nfs/dbraw/zinc/31/93/83/181319383.db2.gz ZWSMGOOQVBUIQP-UHFFFAOYSA-N 0 0 238.209 2.500 30 0 BFACRN COc1cc(C=O)c(Cl)cc1Cl ZINC000067802868 383952659 /nfs/dbraw/zinc/95/26/59/383952659.db2.gz DXKTXDIOPFHUEI-UHFFFAOYSA-N 0 0 205.040 2.815 30 0 BFACRN CC[C@H](O)Cc1ccc(F)cc1Cl ZINC000053784332 384807445 /nfs/dbraw/zinc/80/74/45/384807445.db2.gz BUMMGALEVMEOHB-VIFPVBQESA-N 0 0 202.656 2.793 30 0 BFACRN Cn1cccc1[C@@H](O)c1ccc(F)c(Cl)c1 ZINC000095727646 385590995 /nfs/dbraw/zinc/59/09/95/385590995.db2.gz MKIIHTRXIQCDEO-LBPRGKRZSA-N 0 0 239.677 2.899 30 0 BFACRN Cc1ccc(Oc2cccc(N)c2)nc1 ZINC000020444337 385679094 /nfs/dbraw/zinc/67/90/94/385679094.db2.gz FUAOKGHJUIUOSO-UHFFFAOYSA-N 0 0 200.241 2.765 30 0 BFACRN Cc1ccc([C@@H](O)c2cccn2C)cc1C ZINC000095727763 387000366 /nfs/dbraw/zinc/00/03/66/387000366.db2.gz SYTPXLZQMJKMJV-CQSZACIVSA-N 0 0 215.296 2.724 30 0 BFACRN CCOC(=O)c1cc(CC)cc(CC)c1 ZINC000043503416 170291380 /nfs/dbraw/zinc/29/13/80/170291380.db2.gz ZMOPFRNZJKUPHU-UHFFFAOYSA-N 0 0 206.285 2.988 30 0 BFACRN CCOC(=O)c1sc(NCC(C)C)nc1C ZINC000004294210 170311190 /nfs/dbraw/zinc/31/11/90/170311190.db2.gz XRQPOKHREJACRC-UHFFFAOYSA-N 0 0 242.344 2.696 30 0 BFACRN Cc1cc([C@H](O)c2cccn2C)ccc1F ZINC000095727813 178264748 /nfs/dbraw/zinc/26/47/48/178264748.db2.gz HLCPIKHKMWFOKK-ZDUSSCGKSA-N 0 0 219.259 2.554 30 0 BFACRN CC[C@H](O)Cc1ccc(Br)cc1 ZINC000037464606 343345874 /nfs/dbraw/zinc/34/58/74/343345874.db2.gz BFQNYWQZYFKMRC-JTQLQIEISA-N 0 0 229.117 2.763 30 0 BFACRN CC[C@@H](O)Cc1c(F)cccc1Cl ZINC000049346891 343596318 /nfs/dbraw/zinc/59/63/18/343596318.db2.gz ZIXDCFFMHSBRQS-SSDOTTSWSA-N 0 0 202.656 2.793 30 0 BFACRN Cc1cccc(C(=O)c2cccnc2)c1C ZINC000045028801 179026979 /nfs/dbraw/zinc/02/69/79/179026979.db2.gz PHBLYBZTDZAZLK-UHFFFAOYSA-N 0 0 211.264 2.929 30 0 BFACRN CC(C)COc1ccc([C@@H](C)O)cc1F ZINC000095739652 188365262 /nfs/dbraw/zinc/36/52/62/188365262.db2.gz OVUZQCXCWKWWMO-SECBINFHSA-N 0 0 212.264 2.914 30 0 BFACRN CCC[C@@H](O)Cc1ccc(F)cc1F ZINC000050885792 169412168 /nfs/dbraw/zinc/41/21/68/169412168.db2.gz LHGPYKNRECKARO-SNVBAGLBSA-N 0 0 200.228 2.668 30 0 BFACRN CCCCNc1cc(C(F)(F)F)[nH]n1 ZINC000079387556 384134135 /nfs/dbraw/zinc/13/41/35/384134135.db2.gz YCYBNZXBYSOJRK-UHFFFAOYSA-N 0 0 207.199 2.641 30 0 BFACRN Cn1cccc1[C@@H](O)c1cccc(Cl)c1 ZINC000095727674 385589455 /nfs/dbraw/zinc/58/94/55/385589455.db2.gz RPISTNKYFQKDAF-LBPRGKRZSA-N 0 0 221.687 2.760 30 0 BFACRN CNc1cccc(OC(F)(F)C(F)F)c1 ZINC000034549774 386444201 /nfs/dbraw/zinc/44/42/01/386444201.db2.gz YCDGXANGGAGYPV-UHFFFAOYSA-N 0 0 223.169 2.965 30 0 BFACRN CCc1ccc([C@H](O)c2cccn2C)cc1 ZINC000095727778 171844506 /nfs/dbraw/zinc/84/45/06/171844506.db2.gz ZDYNVWYISPWWMU-AWEZNQCLSA-N 0 0 215.296 2.669 30 0 BFACRN CNc1c(F)cc(F)c(F)c1Br ZINC000036533389 173471698 /nfs/dbraw/zinc/47/16/98/173471698.db2.gz SBZRWCRXAGBTRM-UHFFFAOYSA-N 0 0 240.022 2.908 30 0 BFACRN COc1ccc(-c2ccc(C(C)=O)o2)c(N)c1 ZINC000004245229 175033192 /nfs/dbraw/zinc/03/31/92/175033192.db2.gz PERGQGDIUIHTBQ-UHFFFAOYSA-N 0 0 231.251 2.740 30 0 BFACRN COc1cccc(-c2ccc(C=O)o2)c1 ZINC000004313151 175234327 /nfs/dbraw/zinc/23/43/27/175234327.db2.gz UUXZIJXDUVPRBP-UHFFFAOYSA-N 0 0 202.209 2.768 30 0 BFACRN Nc1nc(-c2cc(F)c(F)c(F)c2)cs1 ZINC000004245290 342745456 /nfs/dbraw/zinc/74/54/56/342745456.db2.gz HOYYMBOHJIXBKQ-UHFFFAOYSA-N 0 0 230.214 2.810 30 0 BFACRN COC(=O)[C@@H](C)Nc1cc(Cl)cc(Cl)c1 ZINC000015444443 342896572 /nfs/dbraw/zinc/89/65/72/342896572.db2.gz RODHUUSFARCEAO-ZCFIWIBFSA-N 0 0 248.109 2.967 30 0 BFACRN Clc1cccc(Cl)c1OCC1OCCO1 ZINC000041302612 343418610 /nfs/dbraw/zinc/41/86/10/343418610.db2.gz CRSBWITYQDRROQ-UHFFFAOYSA-N 0 0 249.093 2.745 30 0 BFACRN Clc1ccc(Cl)c(OCC2OCCO2)c1 ZINC000041302613 180581883 /nfs/dbraw/zinc/58/18/83/180581883.db2.gz LVGQDZMPHZHCRK-UHFFFAOYSA-N 0 0 249.093 2.745 30 0 BFACRN O[C@H]1CCCC[C@H]1c1ccc(F)c(F)c1 ZINC000015440928 183234029 /nfs/dbraw/zinc/23/40/29/183234029.db2.gz IUZJQZVSOALILO-CABZTGNLSA-N 0 0 212.239 2.983 30 0 BFACRN CSc1ccccc1[C@H](O)c1cccn1C ZINC000095727920 385592558 /nfs/dbraw/zinc/59/25/58/385592558.db2.gz KYOVFAFZROPFJF-ZDUSSCGKSA-N 0 0 233.336 2.829 30 0 BFACRN CC(C)COc1c(F)cc(CCO)cc1F ZINC000095732024 387002779 /nfs/dbraw/zinc/00/27/79/387002779.db2.gz IWLUUKBLUNHTLO-UHFFFAOYSA-N 0 0 230.254 2.534 30 0 BFACRN COc1cc(N)cc(Br)c1Cl ZINC000067796594 174996105 /nfs/dbraw/zinc/99/61/05/174996105.db2.gz UTFANKZLVTVWQX-UHFFFAOYSA-N 0 0 236.496 2.693 30 0 BFACRN NN=c1[nH]c(-c2ccccc2Cl)cs1 ZINC000004294051 342746222 /nfs/dbraw/zinc/74/62/22/342746222.db2.gz SRABRRCKNYGQTH-UHFFFAOYSA-N 0 0 225.704 2.749 30 0 BFACRN CC(C)COc1ccc(CO)cc1Cl ZINC000043490040 187292632 /nfs/dbraw/zinc/29/26/32/187292632.db2.gz QXHYKEXFURZWRL-UHFFFAOYSA-N 0 0 214.692 2.867 30 0 BFACRN CN(C)c1ccc([C@H]2CCCC[C@@H]2O)cc1 ZINC000015440940 347113758 /nfs/dbraw/zinc/11/37/58/347113758.db2.gz ZXKTVAKRBCYSID-KGLIPLIRSA-N 0 0 219.328 2.771 30 0 BFACRN CN(C)c1ccc([C@@H]2CCCC[C@@H]2O)cc1 ZINC000015440938 347113759 /nfs/dbraw/zinc/11/37/59/347113759.db2.gz ZXKTVAKRBCYSID-KBPBESRZSA-N 0 0 219.328 2.771 30 0 BFACRN CC(C)COc1cc([C@@H](C)O)ccc1F ZINC000095739614 188015852 /nfs/dbraw/zinc/01/58/52/188015852.db2.gz ROBMCDARKHHRPN-SECBINFHSA-N 0 0 212.264 2.914 30 0 BFACRN CC[C@@H](O)Cc1ccccc1Br ZINC000037465449 170937333 /nfs/dbraw/zinc/93/73/33/170937333.db2.gz UFPXZMODXKUNDI-SECBINFHSA-N 0 0 229.117 2.763 30 0 BFACRN O=Cc1c(F)cc(F)c(Br)c1F ZINC000036532781 383903475 /nfs/dbraw/zinc/90/34/75/383903475.db2.gz AEHFGAMDSYBTDJ-UHFFFAOYSA-N 0 0 238.990 2.679 30 0 BFACRN FC(F)(F)c1cc(NC2CCCC2)n[nH]1 ZINC000079387751 384134305 /nfs/dbraw/zinc/13/43/05/384134305.db2.gz ZAKOMZAPXUOAPI-UHFFFAOYSA-N 0 0 219.210 2.783 30 0 BFACRN C[S@](=O)c1cc(Cl)cc(Cl)c1 ZINC000006068481 384144034 /nfs/dbraw/zinc/14/40/34/384144034.db2.gz XLMGZUCROJQLQK-LLVKDONJSA-N 0 0 209.097 2.731 30 0 BFACRN Cn1cccc1[C@@H](O)c1cc(F)c(F)c(F)c1 ZINC000095727932 385592317 /nfs/dbraw/zinc/59/23/17/385592317.db2.gz LXYYICMDEILBHN-LBPRGKRZSA-N 0 0 241.212 2.524 30 0 BFACRN Cc1ccc([C@@H](O)c2cccn2C)c(C)c1 ZINC000095727757 387001403 /nfs/dbraw/zinc/00/14/03/387001403.db2.gz HDNBLWYNRUWSFS-CQSZACIVSA-N 0 0 215.296 2.724 30 0 BFACRN COC(=O)c1ccc(Cl)c(N2CCCC2)c1 ZINC000004245067 387424703 /nfs/dbraw/zinc/42/47/03/387424703.db2.gz BBWJVJKDPBMHMK-UHFFFAOYSA-N 0 0 239.702 2.727 30 0 BFACRN CCOC(=O)c1cccc(N2CCCCC2)c1 ZINC000004245072 132316485 /nfs/dbraw/zinc/31/64/85/132316485.db2.gz GPHOBDQTCYDAIN-UHFFFAOYSA-N 0 0 233.311 2.854 30 0 BFACRN CC(C)Oc1cccc([C@@H](O)c2cccn2C)c1 ZINC000095727897 167308613 /nfs/dbraw/zinc/30/86/13/167308613.db2.gz WIABYOGFJCXZLG-OAHLLOKOSA-N 0 0 245.322 2.894 30 0 BFACRN CC[C@@H](O)Cc1ccc(Br)cc1 ZINC000037464608 170937018 /nfs/dbraw/zinc/93/70/18/170937018.db2.gz BFQNYWQZYFKMRC-SNVBAGLBSA-N 0 0 229.117 2.763 30 0 BFACRN CNc1c(F)cc(Br)cc1F ZINC000036533369 173471432 /nfs/dbraw/zinc/47/14/32/173471432.db2.gz BBIPAUYKRFTAKG-UHFFFAOYSA-N 0 0 222.032 2.769 30 0 BFACRN COc1cc([C@H](C)O)ccc1OCC(C)C ZINC000035626466 175016014 /nfs/dbraw/zinc/01/60/14/175016014.db2.gz FNVOPQCJBPYOAQ-JTQLQIEISA-N 0 0 224.300 2.783 30 0 BFACRN COc1ccc(C(=O)c2ccc(C)o2)cc1OC ZINC000004291247 175066130 /nfs/dbraw/zinc/06/61/30/175066130.db2.gz QNZRLLCSEIUYQA-UHFFFAOYSA-N 0 0 246.262 2.836 30 0 BFACRN C[C@@H](O)Cc1ccc(Cl)cc1Cl ZINC000032010415 343228174 /nfs/dbraw/zinc/22/81/74/343228174.db2.gz CNAHQWRKXSWOST-ZCFIWIBFSA-N 0 0 205.084 2.917 30 0 BFACRN COc1c(F)ccc(F)c1C(=O)C(F)(F)F ZINC000040571949 344100240 /nfs/dbraw/zinc/10/02/40/344100240.db2.gz FRBFNLMSUOLCHC-UHFFFAOYSA-N 0 0 240.127 2.718 30 0 BFACRN CCCCOc1ccc(NC(N)=S)cc1 ZINC000033508084 363148852 /nfs/dbraw/zinc/14/88/52/363148852.db2.gz MWKFDFSVYXECSU-UHFFFAOYSA-N 0 0 224.329 2.521 30 0 BFACRN Cc1ccc(CCO)cc1OCC(C)C ZINC000095732103 187671933 /nfs/dbraw/zinc/67/19/33/187671933.db2.gz AGAHRVLZAJMBQR-UHFFFAOYSA-N 0 0 208.301 2.565 30 0 BFACRN CC(C)COc1cc(F)cc([C@@H](C)O)c1 ZINC000095739628 188365482 /nfs/dbraw/zinc/36/54/82/188365482.db2.gz GXJVASCYWHIMST-SECBINFHSA-N 0 0 212.264 2.914 30 0 BFACRN Cn1cccc1[C@@H](O)c1ccc(Cl)c(F)c1 ZINC000095727658 385590279 /nfs/dbraw/zinc/59/02/79/385590279.db2.gz HGJZUWIHAQBULS-LBPRGKRZSA-N 0 0 239.677 2.899 30 0 BFACRN CSc1ccc([C@H](O)c2cccn2C)cc1 ZINC000095727926 385592111 /nfs/dbraw/zinc/59/21/11/385592111.db2.gz LUVGEXFDMBRARY-ZDUSSCGKSA-N 0 0 233.336 2.829 30 0 BFACRN CCc1ccccc1[C@@H](O)c1cccn1C ZINC000095727775 387000246 /nfs/dbraw/zinc/00/02/46/387000246.db2.gz JPKZUICTLPANEW-CQSZACIVSA-N 0 0 215.296 2.669 30 0 BFACRN COC(=O)[C@@H](C)c1ccccc1Br ZINC000115920334 387851760 /nfs/dbraw/zinc/85/17/60/387851760.db2.gz RLRRZBSMJSVWMB-ZETCQYMHSA-N 0 0 243.100 2.726 30 0 BFACRN COc1cc(Cl)c(Cl)cc1C=O ZINC000067802873 174988846 /nfs/dbraw/zinc/98/88/46/174988846.db2.gz VWAPYGIUFGJSBD-UHFFFAOYSA-N 0 0 205.040 2.815 30 0 BFACRN C[C@@H](O)Cc1ccc(Br)cc1F ZINC000053784412 175990095 /nfs/dbraw/zinc/99/00/95/175990095.db2.gz OKZVKJZNCOMXHY-ZCFIWIBFSA-N 0 0 233.080 2.512 30 0 BFACRN 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/nfs/dbraw/zinc/39/83/47/385398347.db2.gz JZEBNQPZZRYBIG-SECBINFHSA-N 0 0 212.264 2.914 30 0 BFACRN CC(=O)c1ccc(-c2ccccc2N)o1 ZINC000004245260 387425080 /nfs/dbraw/zinc/42/50/80/387425080.db2.gz YKLOPEOUCRMGDN-UHFFFAOYSA-N 0 0 201.225 2.731 30 0 BFACRN Cc1ccc(CO)c(C)c1Br ZINC000113486302 387850917 /nfs/dbraw/zinc/85/09/17/387850917.db2.gz WFKBMZPIDSRCCV-UHFFFAOYSA-N 0 0 215.090 2.558 30 0 BFACRN CC(C)Oc1ccc(N)c(Br)c1 ZINC000040571688 167296133 /nfs/dbraw/zinc/29/61/33/167296133.db2.gz HIHIRNZVMBCSOF-UHFFFAOYSA-N 0 0 230.105 2.819 30 0 BFACRN CC[C@H](C)Nc1cc(C(F)(F)F)[nH]n1 ZINC000079387542 171349312 /nfs/dbraw/zinc/34/93/12/171349312.db2.gz NCNVEASFNOBBTN-YFKPBYRVSA-N 0 0 207.199 2.639 30 0 BFACRN Cc1cc(F)ccc1[C@@H](O)c1cccn1C ZINC000095727810 178091636 /nfs/dbraw/zinc/09/16/36/178091636.db2.gz JRWQLOVXQUBKNH-CYBMUJFWSA-N 0 0 219.259 2.554 30 0 BFACRN Cc1cccc(C)c1C(=O)c1cccnc1 ZINC000045028802 179032941 /nfs/dbraw/zinc/03/29/41/179032941.db2.gz MOSNIVRSLBHLAY-UHFFFAOYSA-N 0 0 211.264 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