smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c2ccccc2ncc1C1CC1 ZINC000218374461 344233921 /nfs/dbraw/zinc/23/39/21/344233921.db2.gz QSIVDBLLXCEWCM-UHFFFAOYSA-N 0 0 227.263 2.899 10 70 BFIERN Cc1ccccc1[C@H](C)NC(=O)[C@@H]1CCCCO1 ZINC000159964335 179336292 /nfs/dbraw/zinc/33/62/92/179336292.db2.gz SETPBXOBIPEQEW-JSGCOSHPSA-N 0 0 247.338 2.741 10 70 BFIERN Cc1cscc1C(=O)Cc1cncs1 ZINC000159695100 350974982 /nfs/dbraw/zinc/97/49/82/350974982.db2.gz SQOQLQSXDHTWQU-UHFFFAOYSA-N 0 0 223.322 2.938 10 70 BFIERN CC(C)COCCNc1nc2ccccc2[nH]1 ZINC000161082326 188047693 /nfs/dbraw/zinc/04/76/93/188047693.db2.gz MZRVWUQTXATHQY-UHFFFAOYSA-N 0 0 233.315 2.647 10 70 BFIERN CC1(C)CC[C@H](CNOCc2ccccc2)O1 ZINC000160300456 355866137 /nfs/dbraw/zinc/86/61/37/355866137.db2.gz CEXSNCGZFKZXGE-CYBMUJFWSA-N 0 0 235.327 2.665 10 70 BFIERN CCc1ncnc(N[C@@H](C)c2ccco2)c1F ZINC000217960373 134251170 /nfs/dbraw/zinc/25/11/70/134251170.db2.gz QQQJJPNKJZJCDM-QMMMGPOBSA-N 0 0 235.262 2.944 10 70 BFIERN Cc1ccsc1C(=O)C[C@@H]1CCOC1 ZINC000160815275 358789945 /nfs/dbraw/zinc/78/99/45/358789945.db2.gz HFQMNEWAMFRYJT-VIFPVBQESA-N 0 0 210.298 2.666 10 70 BFIERN COc1cc(C(F)(F)F)cc(OC)c1C(C)=O ZINC000217608607 371985203 /nfs/dbraw/zinc/98/52/03/371985203.db2.gz ZBPYZWRKTNGMJR-UHFFFAOYSA-N 0 0 248.200 2.925 10 70 BFIERN CSc1cc(C(=O)N[C@H]2C[C@@H]2C)ccc1F ZINC000161282974 384480451 /nfs/dbraw/zinc/48/04/51/384480451.db2.gz MWQVYMWBGLIHJI-XVKPBYJWSA-N 0 0 239.315 2.686 10 70 BFIERN Cc1[nH]nc2nc(C(F)F)nc(C(F)F)c12 ZINC000217013733 179840835 /nfs/dbraw/zinc/84/08/35/179840835.db2.gz YUAPYSMOVIEIGK-UHFFFAOYSA-N 0 0 234.156 2.537 10 70 BFIERN COc1cc(C(C)=O)c(C(F)(F)F)cc1OC ZINC000217917099 372029389 /nfs/dbraw/zinc/02/93/89/372029389.db2.gz MPBJQARHYQPUQG-UHFFFAOYSA-N 0 0 248.200 2.925 10 70 BFIERN C/C=C/CCNc1ncnc(CC)c1F ZINC000218019272 133522993 /nfs/dbraw/zinc/52/29/93/133522993.db2.gz IYXRBNCCAUHBML-HWKANZROSA-N 0 0 209.268 2.556 10 70 BFIERN CC(C)OC(=O)N[C@H]1CCOc2ccccc21 ZINC000160511979 167166528 /nfs/dbraw/zinc/16/65/28/167166528.db2.gz DXFQPMYEBLONCW-NSHDSACASA-N 0 0 235.283 2.645 10 70 BFIERN CCOC(=O)c1cc(F)cc(-n2cccc2)c1 ZINC000216650180 170292233 /nfs/dbraw/zinc/29/22/33/170292233.db2.gz QIOPRDQJAIJTNQ-UHFFFAOYSA-N 0 0 233.242 2.793 10 70 BFIERN CCCC(=O)N[C@H](C)c1cccc(C)c1 ZINC000160322257 136218716 /nfs/dbraw/zinc/21/87/16/136218716.db2.gz VMGMANVVRRFFFR-LLVKDONJSA-N 0 0 205.301 2.972 10 70 BFIERN CC(=O)c1cc2c(cc1C(F)(F)F)OCO2 ZINC000216658098 342899361 /nfs/dbraw/zinc/89/93/61/342899361.db2.gz YMUBUSUBVXUSNE-UHFFFAOYSA-N 0 0 232.157 2.637 10 70 BFIERN CC(C)[C@@H](C)Nc1ncc(F)cc1F ZINC000160370574 356491511 /nfs/dbraw/zinc/49/15/11/356491511.db2.gz MMXOFDQOQKXJNY-SSDOTTSWSA-N 0 0 200.232 2.816 10 70 BFIERN CC[C@@](C)(O)CN1C[C@H](C)c2ccccc21 ZINC000160567860 388074418 /nfs/dbraw/zinc/07/44/18/388074418.db2.gz XLQDPISFYXNBKH-SMDDNHRTSA-N 0 0 219.328 2.771 10 70 BFIERN Cc1cccc([C@@H](C)NC(=O)C(C)C)c1 ZINC000160321994 134918618 /nfs/dbraw/zinc/91/86/18/134918618.db2.gz QNPIEOAJNDSBAQ-LLVKDONJSA-N 0 0 205.301 2.828 10 70 BFIERN CCC[C@@H]1C[C@@H]1Nc1ncnc2c1CCCC2 ZINC000217810944 490485020 /nfs/dbraw/zinc/48/50/20/490485020.db2.gz KSFYOHWAPSTVBW-MFKMUULPSA-N 0 0 231.343 2.956 10 70 BFIERN O=C(CNc1ccccc1)c1ccco1 ZINC000159731240 343202248 /nfs/dbraw/zinc/20/22/48/343202248.db2.gz IZEWSKUTMBGJCZ-UHFFFAOYSA-N 0 0 201.225 2.574 10 70 BFIERN Cc1cc(F)ccc1C(=O)c1cc[nH]c1 ZINC000159862828 346433586 /nfs/dbraw/zinc/43/35/86/346433586.db2.gz KYIHOECUUBDAJP-UHFFFAOYSA-N 0 0 203.216 2.693 10 70 BFIERN Cc1cc(C(=O)C[C@H]2CCOC2)cs1 ZINC000160826356 358952142 /nfs/dbraw/zinc/95/21/42/358952142.db2.gz POAVWGIDZRYJFQ-SECBINFHSA-N 0 0 210.298 2.666 10 70 BFIERN Cc1noc(NC(=O)[C@@H]2C[C@H]2C2CCCCC2)n1 ZINC000161250720 133512520 /nfs/dbraw/zinc/51/25/20/133512520.db2.gz ASWSTROUADRNKK-WDEREUQCSA-N 0 0 249.314 2.533 10 70 BFIERN Cc1cc(C(=O)C[C@@H]2CCOC2)cs1 ZINC000160826226 358952127 /nfs/dbraw/zinc/95/21/27/358952127.db2.gz POAVWGIDZRYJFQ-VIFPVBQESA-N 0 0 210.298 2.666 10 70 BFIERN CSc1cc(C(=O)N[C@@H]2C[C@@H]2C)ccc1F ZINC000161283176 384478603 /nfs/dbraw/zinc/47/86/03/384478603.db2.gz MWQVYMWBGLIHJI-OIBJUYFYSA-N 0 0 239.315 2.686 10 70 BFIERN CCC[C@@H]1C[C@H]1Nc1ccc(C(=O)OC)c(C)n1 ZINC000218053418 535494627 /nfs/dbraw/zinc/49/46/27/535494627.db2.gz NFLXQZYHIINXLI-ZYHUDNBSSA-N 0 0 248.326 2.777 10 70 BFIERN O=C1NCc2c1ccc1[nH]c3ccccc3c12 ZINC000216634682 344150561 /nfs/dbraw/zinc/15/05/61/344150561.db2.gz BEOOPILVDHTCGO-UHFFFAOYSA-N 0 0 222.247 2.565 10 70 BFIERN CC(C)[C@H](C)Nc1ncc(F)cc1F ZINC000160370714 356494347 /nfs/dbraw/zinc/49/43/47/356494347.db2.gz MMXOFDQOQKXJNY-ZETCQYMHSA-N 0 0 200.232 2.816 10 70 BFIERN Cc1cccc([C@H](C)S(=O)(=O)Cl)c1 ZINC000088251522 538571402 /nfs/dbraw/zinc/57/14/02/538571402.db2.gz CXXRMMCAVGMLCZ-QMMMGPOBSA-N 0 0 218.705 2.625 10 70 BFIERN CC(C)c1nnsc1C(=O)c1ccsc1 ZINC000160482949 356999562 /nfs/dbraw/zinc/99/95/62/356999562.db2.gz AJJILTCLSZPLCV-UHFFFAOYSA-N 0 0 238.337 2.954 10 70 BFIERN CC(=O)N[C@H](C)c1ccc(OCC(C)C)cc1 ZINC000159724007 384351606 /nfs/dbraw/zinc/35/16/06/384351606.db2.gz JOOCTVMAKJGLNI-LLVKDONJSA-N 0 0 235.327 2.919 10 70 BFIERN CCC[C@@H]1C[C@@H]1NC(=O)N1CCC[C@@H](C)C1 ZINC000218004924 388575461 /nfs/dbraw/zinc/57/54/61/388575461.db2.gz RAYBOTYFZUZKBC-UTUOFQBUSA-N 0 0 224.348 2.617 10 70 BFIERN CCC(=O)N1CCC[C@H]2c3cccnc3CC[C@@H]21 ZINC000218134642 344219613 /nfs/dbraw/zinc/21/96/13/344219613.db2.gz NEXIHMLBWRVJTC-JSGCOSHPSA-N 0 0 244.338 2.512 10 70 BFIERN COc1nnc(C(F)F)cc1COC(C)(C)C ZINC000217055655 344181746 /nfs/dbraw/zinc/18/17/46/344181746.db2.gz HGUBYYFDVWOXFK-UHFFFAOYSA-N 0 0 246.257 2.738 10 70 BFIERN Oc1ccc2c(c1)CCN2Cc1ccccc1 ZINC000218505951 345852049 /nfs/dbraw/zinc/85/20/49/345852049.db2.gz DLIAIPSROPMJBN-UHFFFAOYSA-N 0 0 225.291 2.955 10 70 BFIERN CC1(C)CC[C@@H](CNOCc2ccccc2)O1 ZINC000160300568 355866269 /nfs/dbraw/zinc/86/62/69/355866269.db2.gz CEXSNCGZFKZXGE-ZDUSSCGKSA-N 0 0 235.327 2.665 10 70 BFIERN Cc1ncc(C(OC(C)C)OC(C)C)cn1 ZINC000217355086 357259884 /nfs/dbraw/zinc/25/98/84/357259884.db2.gz NOUAHLUOQRHIBT-UHFFFAOYSA-N 0 0 224.304 2.634 10 70 BFIERN C[SiH](C)c1ccc(-c2ccccc2)o1 ZINC000584625260 358294264 /nfs/dbraw/zinc/29/42/64/358294264.db2.gz MQGOVAGVLMLAIY-UHFFFAOYSA-N 0 0 202.329 2.640 10 70 BFIERN CCc1nnsc1C(=O)c1ccc(C)s1 ZINC000160946852 359506207 /nfs/dbraw/zinc/50/62/07/359506207.db2.gz YJTKFKGHFSTXSZ-UHFFFAOYSA-N 0 0 238.337 2.701 10 70 BFIERN O=C(Nc1cn[nH]c1)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000160400469 182390857 /nfs/dbraw/zinc/39/08/57/182390857.db2.gz OMJXGZXIKMSNNU-VXGBXAGGSA-N 0 0 233.315 2.565 10 70 BFIERN [SiH3]CCCCCCCCCCC1OCCO1 ZINC000309518747 384855755 /nfs/dbraw/zinc/85/57/55/384855755.db2.gz WXIYHXVANQOYFR-UHFFFAOYSA-N 0 0 244.451 2.654 10 70 BFIERN CCC1CCC(NC(=O)[C@@H]2CCCCO2)CC1 ZINC000161042438 384926503 /nfs/dbraw/zinc/92/65/03/384926503.db2.gz OARSVZRKDLZREL-BPCQOVAHSA-N 0 0 239.359 2.641 10 70 BFIERN CCC[C@H]1C[C@@H]1Nc1ncnc(CC)c1F ZINC000218053904 134251470 /nfs/dbraw/zinc/25/14/70/134251470.db2.gz JWAUDSSFJNXKEM-WPRPVWTQSA-N 0 0 223.295 2.779 10 70 BFIERN Cc1oncc1NC(=O)Oc1ccccc1 ZINC000218253600 487642946 /nfs/dbraw/zinc/64/29/46/487642946.db2.gz PRRIVDCWLGENRG-UHFFFAOYSA-N 0 0 218.212 2.594 10 70 BFIERN CNc1ccccc1CNC(=O)OC(C)(C)C ZINC000216952632 343077448 /nfs/dbraw/zinc/07/74/48/343077448.db2.gz JELKXGNIYCDHKS-UHFFFAOYSA-N 0 0 236.315 2.753 10 70 BFIERN O=C(C(F)F)N1CC=C(c2ccccc2)CC1 ZINC000217662471 136278065 /nfs/dbraw/zinc/27/80/65/136278065.db2.gz ZOQQECHQJRSXDC-UHFFFAOYSA-N 0 0 237.249 2.567 10 70 BFIERN Cc1cc(F)ccc1C(=O)c1ccc[nH]1 ZINC000159862685 351015196 /nfs/dbraw/zinc/01/51/96/351015196.db2.gz MXPGSIZWXBVRKL-UHFFFAOYSA-N 0 0 203.216 2.693 10 70 BFIERN Cc1nc(N)sc1SC1CCC1 ZINC000161188814 363352756 /nfs/dbraw/zinc/35/27/56/363352756.db2.gz AMGSQOXVRNQVOL-UHFFFAOYSA-N 0 0 200.332 2.678 10 70 BFIERN CCC(=O)N1CC=C(c2ccccc2F)CC1 ZINC000159530556 535296543 /nfs/dbraw/zinc/29/65/43/535296543.db2.gz PKSGYJKMPNPTGW-UHFFFAOYSA-N 0 0 233.286 2.851 10 70 BFIERN CC1(C)Cc2[nH]c(=O)sc2C(C)(C)C1 ZINC000160444043 356977589 /nfs/dbraw/zinc/97/75/89/356977589.db2.gz CBUGEUNKSSUMHZ-UHFFFAOYSA-N 0 0 211.330 2.686 10 70 BFIERN COc1ccc(C(F)(F)F)c(C(C)=O)c1OC ZINC000217916961 372029154 /nfs/dbraw/zinc/02/91/54/372029154.db2.gz OHUZWHGCWDJBQH-UHFFFAOYSA-N 0 0 248.200 2.925 10 70 BFIERN Cc1cncc(/C=C/C(=O)N[C@@H](C)C(C)C)c1 ZINC000159721556 384350577 /nfs/dbraw/zinc/35/05/77/384350577.db2.gz DALPQMNEMBKSJQ-FYJFLYSWSA-N 0 0 232.327 2.564 10 70 BFIERN COc1ccc([C@H](C)NC(=O)OC(C)C)cc1 ZINC000160652010 384424233 /nfs/dbraw/zinc/42/42/33/384424233.db2.gz VKBKTJVLGVSASQ-JTQLQIEISA-N 0 0 237.299 2.891 10 70 BFIERN CCC[C@@H]1C[C@@H]1Nc1ncnc(CC)c1F ZINC000218053841 134251277 /nfs/dbraw/zinc/25/12/77/134251277.db2.gz JWAUDSSFJNXKEM-SCZZXKLOSA-N 0 0 223.295 2.779 10 70 BFIERN CSc1cc(C(=O)N[C@H]2C[C@H]2C)ccc1F ZINC000161282864 175572542 /nfs/dbraw/zinc/57/25/42/175572542.db2.gz MWQVYMWBGLIHJI-XCBNKYQSSA-N 0 0 239.315 2.686 10 70 BFIERN Cc1cnc(C(=O)CC2CCCC2)cn1 ZINC000159543850 350887923 /nfs/dbraw/zinc/88/79/23/350887923.db2.gz AZLOKECZOZUIDC-UHFFFAOYSA-N 0 0 204.273 2.548 10 70 BFIERN CCc1ccc(Cc2cnc(N)s2)s1 ZINC000159878229 351017175 /nfs/dbraw/zinc/01/71/75/351017175.db2.gz GPXWDQJCAIBGRV-UHFFFAOYSA-N 0 0 224.354 2.940 10 70 BFIERN C/C=C/CCNc1ccc(C(F)(F)F)nn1 ZINC000161053970 187533462 /nfs/dbraw/zinc/53/34/62/187533462.db2.gz VEAWOZQDFOKQLV-NSCUHMNNSA-N 0 0 231.221 2.874 10 70 BFIERN CC(C)[C@H](C)NC(=O)c1cccn1C(C)C ZINC000161108392 188516949 /nfs/dbraw/zinc/51/69/49/188516949.db2.gz QQNRLKCEVDBPBZ-NSHDSACASA-N 0 0 222.332 2.843 10 70 BFIERN CC(C)CCNc1ncc(F)cc1F ZINC000160370164 356490279 /nfs/dbraw/zinc/49/02/79/356490279.db2.gz UILYZNXRUYFRJZ-UHFFFAOYSA-N 0 0 200.232 2.818 10 70 BFIERN O=C(Nc1cn[nH]c1)[C@H]1C[C@@H]1C1CCCCC1 ZINC000160400587 182392395 /nfs/dbraw/zinc/39/23/95/182392395.db2.gz OMJXGZXIKMSNNU-NEPJUHHUSA-N 0 0 233.315 2.565 10 70 BFIERN C[C@@H]1CCO[C@@H]1c1nc(-c2ccc(O)cc2)no1 ZINC000160241166 176192273 /nfs/dbraw/zinc/19/22/73/176192273.db2.gz ANHVRFCZAQWXIB-KCJUWKMLSA-N 0 0 246.266 2.540 10 70 BFIERN Cc1cc(F)ccc1CCNC(=O)OC(C)C ZINC000160700970 178083748 /nfs/dbraw/zinc/08/37/48/178083748.db2.gz RERDWCSNTKEDIK-UHFFFAOYSA-N 0 0 239.290 2.811 10 70 BFIERN Cc1ccccc1[C@H](C)NC(=O)[C@H]1CCCCO1 ZINC000159964572 179337189 /nfs/dbraw/zinc/33/71/89/179337189.db2.gz SETPBXOBIPEQEW-GXTWGEPZSA-N 0 0 247.338 2.741 10 70 BFIERN C[C@@H](NC(=O)NC1(C)CCC1)C(C)(C)C ZINC000161200736 323323394 /nfs/dbraw/zinc/32/33/94/323323394.db2.gz QJBSWKYRCUIJJK-SECBINFHSA-N 0 0 212.337 2.663 10 70 BFIERN COc1cc(C)c(C(=O)C(F)F)cc1C ZINC000159783809 351001898 /nfs/dbraw/zinc/00/18/98/351001898.db2.gz WFXCNHDBKSQLDL-UHFFFAOYSA-N 0 0 214.211 2.760 10 70 BFIERN CCC[C@@H](C)Nc1ncc(F)cc1F ZINC000160369313 356490765 /nfs/dbraw/zinc/49/07/65/356490765.db2.gz MVVBJASENYZBAP-SSDOTTSWSA-N 0 0 200.232 2.960 10 70 BFIERN NC(=S)c1cccn1C1CCCCC1 ZINC000160465602 356985774 /nfs/dbraw/zinc/98/57/74/356985774.db2.gz BXMHLZNDOBRDMK-UHFFFAOYSA-N 0 0 208.330 2.628 10 70 BFIERN C[Si]12C[SiH]3C[Si](C)(C1)C[Si](C)(C3)C2 ZINC000584614879 358279507 /nfs/dbraw/zinc/27/95/07/358279507.db2.gz AEGVTZNBDMSEQK-UHFFFAOYSA-N 0 0 242.619 2.725 10 70 BFIERN C/C=C/CCNc1nc2ccccc2[nH]1 ZINC000160550332 388073421 /nfs/dbraw/zinc/07/34/21/388073421.db2.gz WMWKUPDZBIWKNE-NSCUHMNNSA-N 0 0 201.273 2.941 10 70 BFIERN CCCc1csc(NC[C@@H]2CCCO2)n1 ZINC000160639432 388080083 /nfs/dbraw/zinc/08/00/83/388080083.db2.gz FBDFTWKGNAXHLY-JTQLQIEISA-N 0 0 226.345 2.687 10 70 BFIERN Cc1nc2ncccn2c1-c1ccc(F)cc1 ZINC000159479175 343201952 /nfs/dbraw/zinc/20/19/52/343201952.db2.gz ZLYGZRVTJXZCIY-UHFFFAOYSA-N 0 0 227.242 2.844 10 70 BFIERN Nc1ncc(CCc2cccs2)s1 ZINC000159882476 351021736 /nfs/dbraw/zinc/02/17/36/351021736.db2.gz NYABCMCYBJMBLJ-UHFFFAOYSA-N 0 0 210.327 2.572 10 70 BFIERN CCC[C@H](C)Nc1ncc(F)cc1F ZINC000160369439 356486913 /nfs/dbraw/zinc/48/69/13/356486913.db2.gz MVVBJASENYZBAP-ZETCQYMHSA-N 0 0 200.232 2.960 10 70 BFIERN CC(C)(C)OC(=O)N1CC(c2cccc(O)c2)C1 ZINC000217984629 372040458 /nfs/dbraw/zinc/04/04/58/372040458.db2.gz ZHXLOIFOIBKPHM-UHFFFAOYSA-N 0 0 249.310 2.727 10 70 BFIERN O=C(Nc1cn[nH]c1)[C@@H]1C[C@H]1C1CCCCC1 ZINC000160400705 182391248 /nfs/dbraw/zinc/39/12/48/182391248.db2.gz OMJXGZXIKMSNNU-NWDGAFQWSA-N 0 0 233.315 2.565 10 70 BFIERN O=C(Nc1cn[nH]c1)[C@H]1C[C@H]1C1CCCCC1 ZINC000160400843 182392739 /nfs/dbraw/zinc/39/27/39/182392739.db2.gz OMJXGZXIKMSNNU-RYUDHWBXSA-N 0 0 233.315 2.565 10 70 BFIERN CCC[C@H]1C[C@H]1Nc1ccc(C(=O)OC)c(C)n1 ZINC000218053478 134251378 /nfs/dbraw/zinc/25/13/78/134251378.db2.gz NFLXQZYHIINXLI-CMPLNLGQSA-N 0 0 248.326 2.777 10 70 BFIERN C[C@H]1CC[C@H](NC(=O)N(C)C)c2ccccc21 ZINC000159727482 177204621 /nfs/dbraw/zinc/20/46/21/177204621.db2.gz MSQMXZFLGMRNLV-GWCFXTLKSA-N 0 0 232.327 2.896 10 70 BFIERN CCC[C@H](C(=O)N1C[C@@H](C)O[C@H](C)C1)C(C)C ZINC000160485821 323068977 /nfs/dbraw/zinc/06/89/77/323068977.db2.gz GVWGLCLBQYFMHF-UPJWGTAASA-N 0 0 241.375 2.695 10 70 BFIERN CC(=O)N[C@@H](C)c1ccc(OCC(C)C)cc1 ZINC000159724125 187471535 /nfs/dbraw/zinc/47/15/35/187471535.db2.gz JOOCTVMAKJGLNI-NSHDSACASA-N 0 0 235.327 2.919 10 70 BFIERN Cc1ncsc1C(=O)c1ccsc1 ZINC000160482210 357000905 /nfs/dbraw/zinc/00/09/05/357000905.db2.gz NNEWCTCQQMRNHQ-UHFFFAOYSA-N 0 0 209.295 2.744 10 70 BFIERN CCc1nnc(CN[C@@H](C)c2ccccc2C)[nH]1 ZINC000160269128 361303208 /nfs/dbraw/zinc/30/32/08/361303208.db2.gz LIWSHNNLNOBASB-NSHDSACASA-N 0 0 244.342 2.526 10 70 BFIERN CCC1CCC(NC(=O)[C@H]2CCCCO2)CC1 ZINC000161042568 384928027 /nfs/dbraw/zinc/92/80/27/384928027.db2.gz OARSVZRKDLZREL-WXRRBKDZSA-N 0 0 239.359 2.641 10 70 BFIERN C[C@@H]1CC[C@@H](NC(=O)N(C)C)c2ccccc21 ZINC000159727628 176211285 /nfs/dbraw/zinc/21/12/85/176211285.db2.gz MSQMXZFLGMRNLV-ZWNOBZJWSA-N 0 0 232.327 2.896 10 70 BFIERN CCOc1cc(C2CC2)ccc1C(=O)OC ZINC000218194582 344221610 /nfs/dbraw/zinc/22/16/10/344221610.db2.gz YWBXTLKIIQSGDH-UHFFFAOYSA-N 0 0 220.268 2.749 10 70 BFIERN CCc1ncnc(N[C@H](C)c2ccco2)c1F ZINC000217960438 134251127 /nfs/dbraw/zinc/25/11/27/134251127.db2.gz QQQJJPNKJZJCDM-MRVPVSSYSA-N 0 0 235.262 2.944 10 70 BFIERN CCC(=O)N1CCC[C@@H]2c3cccnc3CC[C@@H]21 ZINC000218134730 344470000 /nfs/dbraw/zinc/47/00/00/344470000.db2.gz NEXIHMLBWRVJTC-OCCSQVGLSA-N 0 0 244.338 2.512 10 70 BFIERN Cc1noc(NC(=O)[C@H]2C[C@@H]2C2CCCCC2)n1 ZINC000161250615 349415817 /nfs/dbraw/zinc/41/58/17/349415817.db2.gz ASWSTROUADRNKK-MNOVXSKESA-N 0 0 249.314 2.533 10 70 BFIERN O=C(Cc1cncs1)c1ccsc1 ZINC000159688114 350973559 /nfs/dbraw/zinc/97/35/59/350973559.db2.gz HJCWDZCLUFRWTQ-UHFFFAOYSA-N 0 0 209.295 2.630 10 70 BFIERN Nc1ncc(CCc2ccsc2)s1 ZINC000159882321 351021754 /nfs/dbraw/zinc/02/17/54/351021754.db2.gz KHYXTEKXYLMFQG-UHFFFAOYSA-N 0 0 210.327 2.572 10 70 BFIERN Cc1cccc([C@@H](C)S(=O)(=O)Cl)c1 ZINC000088251521 538572859 /nfs/dbraw/zinc/57/28/59/538572859.db2.gz CXXRMMCAVGMLCZ-MRVPVSSYSA-N 0 0 218.705 2.625 10 70 BFIERN COc1cc(C(C)=O)c(OC)c(C(F)(F)F)c1 ZINC000217916770 372029318 /nfs/dbraw/zinc/02/93/18/372029318.db2.gz MRBRQCKXUXSBGC-UHFFFAOYSA-N 0 0 248.200 2.925 10 70 BFIERN CCC[C@H]1C[C@@H]1Nc1ccc(C(=O)OC)c(C)n1 ZINC000218053367 134251291 /nfs/dbraw/zinc/25/12/91/134251291.db2.gz NFLXQZYHIINXLI-JQWIXIFHSA-N 0 0 248.326 2.777 10 70 BFIERN C[C@H]1CC[C@@H](NC(=O)N(C)C)c2ccccc21 ZINC000159727768 177192766 /nfs/dbraw/zinc/19/27/66/177192766.db2.gz MSQMXZFLGMRNLV-GXFFZTMASA-N 0 0 232.327 2.896 10 70 BFIERN CCC[C@H]1C[C@H]1Nc1ncnc2c1CCCC2 ZINC000217811197 490484948 /nfs/dbraw/zinc/48/49/48/490484948.db2.gz KSFYOHWAPSTVBW-GXFFZTMASA-N 0 0 231.343 2.956 10 70 BFIERN Cc1cc(C(=O)c2cncc(C)c2)cs1 ZINC000160558940 357062084 /nfs/dbraw/zinc/06/20/84/357062084.db2.gz OHJRVHWGZQXUFK-UHFFFAOYSA-N 0 0 217.293 2.991 10 70 BFIERN Cc1[nH]c(C(=O)C(F)(F)F)c(C)c1C ZINC000160803381 358723978 /nfs/dbraw/zinc/72/39/78/358723978.db2.gz BWJRSOFRBLYHBL-UHFFFAOYSA-N 0 0 205.179 2.685 10 70 BFIERN C[C@H](NC(=O)C(F)F)c1cccc(Cl)c1 ZINC000217622766 388571568 /nfs/dbraw/zinc/57/15/68/388571568.db2.gz OEEIRDWXFNFMNL-LURJTMIESA-N 0 0 233.645 2.782 10 70 BFIERN Cc1noc(NC(=O)[C@H]2C[C@H]2C2CCCCC2)n1 ZINC000161250828 133512694 /nfs/dbraw/zinc/51/26/94/133512694.db2.gz ASWSTROUADRNKK-QWRGUYRKSA-N 0 0 249.314 2.533 10 70 BFIERN CC(C)[C@@H](C)NC(=O)c1cccn1C(C)C ZINC000161108280 167380086 /nfs/dbraw/zinc/38/00/86/167380086.db2.gz QQNRLKCEVDBPBZ-LLVKDONJSA-N 0 0 222.332 2.843 10 70 BFIERN C[C@@H]1CC[C@H](NC(=O)N(C)C)c2ccccc21 ZINC000159727360 176231472 /nfs/dbraw/zinc/23/14/72/176231472.db2.gz MSQMXZFLGMRNLV-MFKMUULPSA-N 0 0 232.327 2.896 10 70 BFIERN O=C1CC2(CCC2)c2c(F)cccc2N1 ZINC000216788925 342922887 /nfs/dbraw/zinc/92/28/87/342922887.db2.gz SXHKUKBFSOFGGY-UHFFFAOYSA-N 0 0 205.232 2.590 10 70 BFIERN Cc1noc(NC(=O)[C@@H]2C[C@@H]2C2CCCCC2)n1 ZINC000161250523 349414742 /nfs/dbraw/zinc/41/47/42/349414742.db2.gz ASWSTROUADRNKK-GHMZBOCLSA-N 0 0 249.314 2.533 10 70 BFIERN Cc1ccsc1C(=O)C[C@H]1CCOC1 ZINC000160815414 358792154 /nfs/dbraw/zinc/79/21/54/358792154.db2.gz HFQMNEWAMFRYJT-SECBINFHSA-N 0 0 210.298 2.666 10 70 BFIERN CCOC(CNc1cccc(OC)c1)OCC ZINC000160184155 170316499 /nfs/dbraw/zinc/31/64/99/170316499.db2.gz ZBKZMZMJUQXDTL-UHFFFAOYSA-N 0 0 239.315 2.506 10 70 BFIERN Cc1cncc(/C=C/C(=O)N[C@H](C)C(C)C)c1 ZINC000159721717 384351754 /nfs/dbraw/zinc/35/17/54/384351754.db2.gz DALPQMNEMBKSJQ-BTDICHCPSA-N 0 0 232.327 2.564 10 70 BFIERN CC[C@](C)(O)CN1C[C@H](C)c2ccccc21 ZINC000160567745 388075049 /nfs/dbraw/zinc/07/50/49/388075049.db2.gz XLQDPISFYXNBKH-FZMZJTMJSA-N 0 0 219.328 2.771 10 70 BFIERN CCC[C@@H]1C[C@@H]1Nc1ccc(C(=O)OC)c(C)n1 ZINC000218053303 134251255 /nfs/dbraw/zinc/25/12/55/134251255.db2.gz NFLXQZYHIINXLI-PWSUYJOCSA-N 0 0 248.326 2.777 10 70 BFIERN CCC[C@H]1C[C@H]1Nc1ncnc(CC)c1F ZINC000218054050 134251625 /nfs/dbraw/zinc/25/16/25/134251625.db2.gz JWAUDSSFJNXKEM-WCBMZHEXSA-N 0 0 223.295 2.779 10 70 BFIERN CCC[C@@H]1C[C@H]1Nc1ncnc2c1CCCC2 ZINC000217811103 490484795 /nfs/dbraw/zinc/48/47/95/490484795.db2.gz KSFYOHWAPSTVBW-ZWNOBZJWSA-N 0 0 231.343 2.956 10 70 BFIERN CCC[C@H]1C[C@@H]1Nc1ncnc2c1CCCC2 ZINC000217811024 490485041 /nfs/dbraw/zinc/48/50/41/490485041.db2.gz KSFYOHWAPSTVBW-GWCFXTLKSA-N 0 0 231.343 2.956 10 70 BFIERN CCC[C@@H]1C[C@H]1Nc1ncnc(CC)c1F ZINC000218053972 535494939 /nfs/dbraw/zinc/49/49/39/535494939.db2.gz JWAUDSSFJNXKEM-PSASIEDQSA-N 0 0 223.295 2.779 10 70 BFIERN