smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)CCC(=O)CNCc1ccccc1 ZINC000685960523 538907585 /nfs/dbraw/zinc/90/75/85/538907585.db2.gz OUVSDYNVRKKVLN-UHFFFAOYSA-N 0 1 217.312 2.702 10 30 BFEEMN C=CC[C@H](C)C(=O)CNCc1ccccc1 ZINC000685961024 538908037 /nfs/dbraw/zinc/90/80/37/538908037.db2.gz AAFKEEMYUAXGEH-LBPRGKRZSA-N 0 1 217.312 2.558 10 30 BFEEMN C#CCNCc1c(OC)ccc2ccccc21 ZINC000037247890 187230361 /nfs/dbraw/zinc/23/03/61/187230361.db2.gz UIBJVCXCJBWOFP-UHFFFAOYSA-N 0 1 225.291 2.571 10 30 BFEEMN Cc1cccc(OCCN[C@@H]2CCC[C@H]2C#N)c1 ZINC000054827439 136373228 /nfs/dbraw/zinc/37/32/28/136373228.db2.gz RSYUYUBBJOYLRN-DZGCQCFKSA-N 0 1 244.338 2.656 10 30 BFEEMN CC(C)c1n[nH]c(C2CC2)c1CCC#N ZINC000409441352 343859005 /nfs/dbraw/zinc/85/90/05/343859005.db2.gz RFFLMFXMIHSYPO-UHFFFAOYSA-N 0 1 203.289 2.867 10 30 BFEEMN C[C@H](Cc1ccsc1)N[C@H]1CCC[C@@H]1C#N ZINC000054826586 344471745 /nfs/dbraw/zinc/47/17/45/344471745.db2.gz XHDIPZNAPHSYQI-RTXFEEFZSA-N 0 1 234.368 2.961 10 30 BFEEMN C=CC[C@@]1(C(=O)[O-])CC[N@@H+](Cc2ccccc2)C1 ZINC000667644196 537888002 /nfs/dbraw/zinc/88/80/02/537888002.db2.gz XIHBETZVHLAPNN-OAHLLOKOSA-N 0 1 245.322 2.539 10 30 BFEEMN CC(C)(C#N)CCN1CCO[C@@H]2CCCC[C@@H]21 ZINC000087595471 534988244 /nfs/dbraw/zinc/98/82/44/534988244.db2.gz PPMJTOZHOAMQLF-QWHCGFSZSA-N 0 1 236.359 2.570 10 30 BFEEMN C=CCCC[C@@H](C)[N@@H+]1CCN2CCCC[C@@H]2C1 ZINC000091622043 345601406 /nfs/dbraw/zinc/60/14/06/345601406.db2.gz XWICOODBAKOHII-HUUCEWRRSA-N 0 1 236.403 2.901 10 30 BFEEMN N#C[C@@H]1CCC[C@H]1NC[C@H]1CCC2(CCCC2)O1 ZINC000590961804 347595501 /nfs/dbraw/zinc/59/55/01/347595501.db2.gz XQDSHOCAWHMBBD-BFHYXJOUSA-N 0 1 248.370 2.760 10 30 BFEEMN N#C[C@@H]1CCC[C@H]1NC[C@@H]1CCC2(CCCC2)O1 ZINC000590961806 347595545 /nfs/dbraw/zinc/59/55/45/347595545.db2.gz XQDSHOCAWHMBBD-MELADBBJSA-N 0 1 248.370 2.760 10 30 BFEEMN Cc1ccccc1CN[C@@H]1CCC[C@@H]1C#N ZINC000054825569 179283201 /nfs/dbraw/zinc/28/32/01/179283201.db2.gz QCQLXRWDJHNSBD-TZMCWYRMSA-N 0 1 214.312 2.777 10 30 BFEEMN N#C[C@H]1CCCC[C@@H]1NCC1=CCCC1 ZINC000595689643 348315928 /nfs/dbraw/zinc/31/59/28/348315928.db2.gz NGBLWAHVPHWTRP-OLZOCXBDSA-N 0 1 204.317 2.769 10 30 BFEEMN N#CCc1ccc(Br)c(Cl)c1O ZINC000217559070 350062204 /nfs/dbraw/zinc/06/22/04/350062204.db2.gz JSEMZLSJHNMWCH-UHFFFAOYSA-N 0 1 246.491 2.874 10 30 BFEEMN CCC(=N)Nc1cc(Br)ccc1F ZINC000062990548 350100014 /nfs/dbraw/zinc/10/00/14/350100014.db2.gz DFGUCXCRUGGTKV-UHFFFAOYSA-N 0 1 245.095 2.987 10 30 BFEEMN N#CCc1cc(O)c(Cl)c(Cl)c1 ZINC000306793103 351041666 /nfs/dbraw/zinc/04/16/66/351041666.db2.gz APMBTJABGZIJQO-UHFFFAOYSA-N 0 1 202.040 2.765 10 30 BFEEMN N#C[C@@H](C(=O)c1ccco1)c1ccccc1F ZINC000049671636 181054187 /nfs/dbraw/zinc/05/41/87/181054187.db2.gz CJFWABYOAWTPTK-SNVBAGLBSA-N 0 1 229.210 2.909 10 30 BFEEMN N#CC(C(=O)c1ccco1)c1ccccc1F ZINC000049671636 181054188 /nfs/dbraw/zinc/05/41/88/181054188.db2.gz CJFWABYOAWTPTK-SNVBAGLBSA-N 0 1 229.210 2.909 10 30 BFEEMN N#C[C@@H]1CCCC[C@@H]1NCc1cccs1 ZINC000054824872 181058233 /nfs/dbraw/zinc/05/82/33/181058233.db2.gz VDRIRVKFPJUUMY-JQWIXIFHSA-N 0 1 220.341 2.920 10 30 BFEEMN N#C[C@@H]1CCCC[C@H]1NCCc1ccsc1 ZINC000054826570 181058377 /nfs/dbraw/zinc/05/83/77/181058377.db2.gz XLCFFIBTYVFURY-QWHCGFSZSA-N 0 1 234.368 2.963 10 30 BFEEMN N#C[C@@H]1CCCC[C@@H]1NCc1ccccc1 ZINC000054822950 181058461 /nfs/dbraw/zinc/05/84/61/181058461.db2.gz GPTDZIUZJSGOAO-KBPBESRZSA-N 0 1 214.312 2.859 10 30 BFEEMN N#C[C@H]1CCCC[C@@H]1NCc1ccccc1 ZINC000054822948 181067748 /nfs/dbraw/zinc/06/77/48/181067748.db2.gz GPTDZIUZJSGOAO-KGLIPLIRSA-N 0 1 214.312 2.859 10 30 BFEEMN C=CCC[C@H](C)N[C@@H](C)c1ncc(C)o1 ZINC000230645729 363315536 /nfs/dbraw/zinc/31/55/36/363315536.db2.gz UVUHEMYWOFBTMY-ONGXEEELSA-N 0 1 208.305 2.988 10 30 BFEEMN N#C[C@H]1CCCC[C@H]1NCCc1ccsc1 ZINC000054826567 181069320 /nfs/dbraw/zinc/06/93/20/181069320.db2.gz XLCFFIBTYVFURY-CHWSQXEVSA-N 0 1 234.368 2.963 10 30 BFEEMN CCC#C[C@@H](C)N[C@H](C)c1cncc(F)c1 ZINC000309780438 491058973 /nfs/dbraw/zinc/05/89/73/491058973.db2.gz MTGKISZQDJMTKV-GHMZBOCLSA-N 0 1 220.291 2.673 10 30 BFEEMN C=C(C)C[N@H+]1CCCC[C@H]1c1cn[nH]c1 ZINC000114201597 134161522 /nfs/dbraw/zinc/16/15/22/134161522.db2.gz WCOUHUFQKPMQQV-LBPRGKRZSA-N 0 1 205.305 2.513 10 30 BFEEMN C#C[C@@H](N)c1cccc(Cl)c1Cl ZINC000130302321 359139920 /nfs/dbraw/zinc/13/99/20/359139920.db2.gz DFXBLJAZRNRIAO-MRVPVSSYSA-N 0 1 200.068 2.626 10 30 BFEEMN COc1ccc2[nH]c(SC)c(C#N)c(=O)c2c1 ZINC000034412650 368323961 /nfs/dbraw/zinc/32/39/61/368323961.db2.gz WZFCHGACJOCOMS-UHFFFAOYSA-N 0 1 246.291 2.543 10 30 BFEEMN CC(C)CCOCCN[C@@H]1CCCC[C@@H]1C#N ZINC000054828262 369101265 /nfs/dbraw/zinc/10/12/65/369101265.db2.gz KCLIVHLZOFKSDU-ZIAGYGMSSA-N 0 1 238.375 2.721 10 30 BFEEMN N#Cc1c(C2CC2)n[nH]c1C1CCCC1 ZINC000409441275 369977766 /nfs/dbraw/zinc/97/77/66/369977766.db2.gz QOOQZTDXNPLCOZ-UHFFFAOYSA-N 0 1 201.273 2.816 10 30 BFEEMN N#C[C@@H]1CCCC[C@@H]1NCCC(F)(F)F ZINC000063100007 370132890 /nfs/dbraw/zinc/13/28/90/370132890.db2.gz LQPSNYGYOBZFHF-IUCAKERBSA-N 0 1 220.238 2.611 10 30 BFEEMN CCOc1cc(C#N)cc(O)c1C(F)(F)F ZINC000575669956 387332541 /nfs/dbraw/zinc/33/25/41/387332541.db2.gz BVSYFGREJMZRPT-UHFFFAOYSA-N 0 1 231.173 2.681 10 30 BFEEMN CCc1cc(C#N)cc(O)c1C(F)(F)F ZINC000575672710 387339305 /nfs/dbraw/zinc/33/93/05/387339305.db2.gz ITYUYBZUNLWYAN-UHFFFAOYSA-N 0 1 215.174 2.845 10 30 BFEEMN N#CCCCN1CCC[C@H](C(F)(F)F)C1 ZINC000105938867 387940118 /nfs/dbraw/zinc/94/01/18/387940118.db2.gz NUAQGAACPGPEQD-VIFPVBQESA-N 0 1 220.238 2.564 10 30 BFEEMN N#Cc1cnc2cc(F)c(O)cc2c1Cl ZINC000095937920 388791748 /nfs/dbraw/zinc/79/17/48/388791748.db2.gz HQWUPLKDABZELG-UHFFFAOYSA-N 0 1 222.606 2.605 10 30 BFEEMN N#C[C@@H]1CCC[C@H]1N[C@@H]1CCc2ccccc21 ZINC000226608271 134367866 /nfs/dbraw/zinc/36/78/66/134367866.db2.gz BQPSJZNRGDDVOT-NWANDNLSSA-N 0 1 226.323 2.956 10 30 BFEEMN CC#CCCN1C[C@@H](C)OC[C@H]1c1ccccc1 ZINC000248399027 135004910 /nfs/dbraw/zinc/00/49/10/135004910.db2.gz VETGZHNXGMUXSH-ZBFHGGJFSA-N 0 1 243.350 2.862 10 30 BFEEMN Cc1ccc([C@H](C)N[C@H](C)CCC#N)o1 ZINC000278899597 135369190 /nfs/dbraw/zinc/36/91/90/135369190.db2.gz IPJVTWUFUSFISB-KOLCDFICSA-N 0 1 206.289 2.931 10 30 BFEEMN N#CCc1cc(Br)cc(Cl)c1O ZINC000260980054 398116409 /nfs/dbraw/zinc/11/64/09/398116409.db2.gz VVMSVAYCFSKMNM-UHFFFAOYSA-N 0 1 246.491 2.874 10 30 BFEEMN C=CCN(CC=C)C[C@@H]1CNc2ccccc2O1 ZINC000020071308 166335815 /nfs/dbraw/zinc/33/58/15/166335815.db2.gz WWGKRKPZMHDZJK-ZDUSSCGKSA-N 0 1 244.338 2.534 10 30 BFEEMN C=C[C@@H](C(=O)[O-])[N@H+]1CCC(C)(C)CC(C)(C)C1 ZINC000656766773 411346858 /nfs/dbraw/zinc/34/68/58/411346858.db2.gz PTVHNAPMPFEPPB-NSHDSACASA-N 0 1 239.359 2.774 10 30 BFEEMN CC(C)C([O-])=C([N+]#N)C(=O)Oc1ccccc1 ZINC000584646109 491071129 /nfs/dbraw/zinc/07/11/29/491071129.db2.gz KVLXSBNAWBQUEF-UHFFFAOYSA-O 0 1 233.247 2.871 10 30 BFEEMN CN(C)c1ccc(CN[C@H]2CCC[C@@H]2C#N)cc1 ZINC000061891032 641005146 /nfs/dbraw/zinc/00/51/46/641005146.db2.gz PJTNGLHGZPWDQJ-HIFRSBDPSA-N 0 1 243.354 2.534 10 30 BFEEMN N#C[C@H]1CCC[C@H]1NCCSC(F)(F)F ZINC000231951105 641219759 /nfs/dbraw/zinc/21/97/59/641219759.db2.gz VZIVMXPVQBSAQH-HTQZYQBOSA-N 0 1 238.278 2.521 10 30 BFEEMN C=CCCCCC[N@@H+]1CC[C@H](C)[C@@H](C(=O)[O-])C1 ZINC000822088961 969197663 /nfs/dbraw/zinc/19/76/63/969197663.db2.gz XDUAXXJSXBPHBC-STQMWFEESA-N 0 1 239.359 2.775 10 30 BFEEMN C=CCCCCC[N@@H+]1C[C@H](C)[C@@](C)(C(=O)[O-])C1 ZINC000710201101 977492379 /nfs/dbraw/zinc/49/23/79/977492379.db2.gz PLVYKQFPYHLUMS-JSGCOSHPSA-N 0 1 239.359 2.775 10 30 BFEEMN CSc1ccc(CN2CCC[C@H](C=O)C2)cc1 ZINC000054218687 187272494 /nfs/dbraw/zinc/27/24/94/187272494.db2.gz XVWFZPNGDQAISG-ZDUSSCGKSA-N 0 1 249.379 2.819 10 30 BFEEMN C=CCn1c(C)nc(-c2cc(F)ccc2F)c1N ZINC000103501067 187298505 /nfs/dbraw/zinc/29/85/05/187298505.db2.gz AQIHCMXKSDZKHH-UHFFFAOYSA-N 0 1 249.264 2.905 10 30 BFEEMN CC(C)(C#N)CCN1CCO[C@@H]2CCCC[C@H]21 ZINC000227834884 534988864 /nfs/dbraw/zinc/98/88/64/534988864.db2.gz PPMJTOZHOAMQLF-CHWSQXEVSA-N 0 1 236.359 2.570 10 30 BFEEMN COc1ccc(C=NO)cc1C(F)(F)F ZINC000257352348 345773817 /nfs/dbraw/zinc/77/38/17/345773817.db2.gz KQSBKKKSRDQAPA-UHFFFAOYSA-N 0 1 219.162 2.522 10 30 BFEEMN C#CCNCc1cc(Cl)cc(Cl)c1 ZINC000037423262 348431020 /nfs/dbraw/zinc/43/10/20/348431020.db2.gz UIRWGFDYSVODSI-UHFFFAOYSA-N 0 1 214.095 2.716 10 30 BFEEMN N=C(Nc1cc(Cl)ccc1F)C1CC1 ZINC000062990331 350099804 /nfs/dbraw/zinc/09/98/04/350099804.db2.gz OHIXUGZSQGEPFI-UHFFFAOYSA-N 0 1 212.655 2.878 10 30 BFEEMN CCOC(=O)c1[nH]c2cc(C)sc2c1C#N ZINC000221504260 350213521 /nfs/dbraw/zinc/21/35/21/350213521.db2.gz KPSBFCFKWLXZBX-UHFFFAOYSA-N 0 1 234.280 2.586 10 30 BFEEMN CC(C)N1CCOCC[C@@H]1c1ccccc1C#N ZINC000616598152 350656566 /nfs/dbraw/zinc/65/65/66/350656566.db2.gz HAGJGDNIFHMZDH-OAHLLOKOSA-N 0 1 244.338 2.730 10 30 BFEEMN C/C(=C\Cl)CN1CCC(C)(C#N)CC1 ZINC000232003432 351507459 /nfs/dbraw/zinc/50/74/59/351507459.db2.gz QDQYSHITQWDJQY-JXMROGBWSA-N 0 1 212.724 2.755 10 30 BFEEMN C#CCNc1cc(Cl)c(O)c(Cl)c1 ZINC000232395251 352649659 /nfs/dbraw/zinc/64/96/59/352649659.db2.gz JJWXCOMWFGHJIL-UHFFFAOYSA-N 0 1 216.067 2.744 10 30 BFEEMN N#CCc1ccc(O)c(Cl)c1Cl ZINC000307493556 352624827 /nfs/dbraw/zinc/62/48/27/352624827.db2.gz DYYIHBUUOAWIAU-UHFFFAOYSA-N 0 1 202.040 2.765 10 30 BFEEMN N#CCC(=O)c1c(F)cccc1Br ZINC000075903718 181033921 /nfs/dbraw/zinc/03/39/21/181033921.db2.gz NGWWBCPMFABUDX-UHFFFAOYSA-N 0 1 242.047 2.685 10 30 BFEEMN N#C[C@H]1CCCC[C@@H]1NCCOC1CCCC1 ZINC000104442652 181067205 /nfs/dbraw/zinc/06/72/05/181067205.db2.gz ZLKGGLCLKUSRJJ-OCCSQVGLSA-N 0 1 236.359 2.618 10 30 BFEEMN N#C[C@H]1CCCC[C@H]1NCc1cccs1 ZINC000054824869 181068409 /nfs/dbraw/zinc/06/84/09/181068409.db2.gz VDRIRVKFPJUUMY-ZYHUDNBSSA-N 0 1 220.341 2.920 10 30 BFEEMN N#C[C@H]1CCCC[C@H]1NCc1ccccc1 ZINC000054822947 181069029 /nfs/dbraw/zinc/06/90/29/181069029.db2.gz GPTDZIUZJSGOAO-ZIAGYGMSSA-N 0 1 214.312 2.859 10 30 BFEEMN N#C[C@H]1CCCC[C@H]1NCCOc1ccccc1 ZINC000054827425 181069345 /nfs/dbraw/zinc/06/93/45/181069345.db2.gz VMJZVOHHSHGWQF-UKRRQHHQSA-N 0 1 244.338 2.737 10 30 BFEEMN N#Cc1ccccc1CN1C[C@H]2CCCC[C@H]21 ZINC000368100018 181145364 /nfs/dbraw/zinc/14/53/64/181145364.db2.gz OWZFYKJOOGZGNS-HUUCEWRRSA-N 0 1 226.323 2.933 10 30 BFEEMN C#C[C@H](N)c1cccc(Cl)c1Cl ZINC000130302078 359138934 /nfs/dbraw/zinc/13/89/34/359138934.db2.gz DFXBLJAZRNRIAO-QMMMGPOBSA-N 0 1 200.068 2.626 10 30 BFEEMN C=CCCCCN[C@@H](C)c1ncc(C)o1 ZINC000309145302 491145605 /nfs/dbraw/zinc/14/56/05/491145605.db2.gz UZQFMNXDGSSIMU-NSHDSACASA-N 0 1 208.305 2.990 10 30 BFEEMN C=C[C@@H](NC)c1ccc(F)c(F)c1F ZINC000130664885 363931144 /nfs/dbraw/zinc/93/11/44/363931144.db2.gz KPKSAYRWIRXENC-MRVPVSSYSA-N 0 1 201.191 2.550 10 30 BFEEMN N#Cc1cc(CN2C[C@@H]3CCC[C@H]32)ccc1F ZINC000334912996 383979778 /nfs/dbraw/zinc/97/97/78/383979778.db2.gz OMLLSQMEPIZIQZ-SMDDNHRTSA-N 0 1 230.286 2.682 10 30 BFEEMN N#C[C@@H]1CCC[C@H]1N[C@@H]1C[C@@H]1c1ccccc1 ZINC000226615672 384084179 /nfs/dbraw/zinc/08/41/79/384084179.db2.gz HWLDVDBMLGXAHB-GBJTYRQASA-N 0 1 226.323 2.824 10 30 BFEEMN CC(C)(C)c1ccc(-c2n[nH]c(CC#N)n2)cc1 ZINC000053994824 384726078 /nfs/dbraw/zinc/72/60/78/384726078.db2.gz IQCDICUOCPAQDE-UHFFFAOYSA-N 0 1 240.310 2.835 10 30 BFEEMN CC(C)(C)c1ccc(-c2nc(CC#N)n[nH]2)cc1 ZINC000053994824 384726084 /nfs/dbraw/zinc/72/60/84/384726084.db2.gz IQCDICUOCPAQDE-UHFFFAOYSA-N 0 1 240.310 2.835 10 30 BFEEMN Cc1cnc([C@H](C)NCCCC(C)(C)C#N)o1 ZINC000230642113 134515645 /nfs/dbraw/zinc/51/56/45/134515645.db2.gz HEWSTRKNWQPOOW-NSHDSACASA-N 0 1 235.331 2.964 10 30 BFEEMN CCc1cc(C#N)cc(C(F)(F)F)c1O ZINC000575672777 387339470 /nfs/dbraw/zinc/33/94/70/387339470.db2.gz NFMNCEPWIILJKG-UHFFFAOYSA-N 0 1 215.174 2.845 10 30 BFEEMN C=C(Br)CN1C[C@@H]2CCC[C@H]2C1 ZINC000154350422 388608315 /nfs/dbraw/zinc/60/83/15/388608315.db2.gz MRLABLLVYYYRAD-UWVGGRQHSA-N 0 1 230.149 2.627 10 30 BFEEMN CC(C)[C@H](C)N1Cc2cccc(C#N)c2C1 ZINC000405107932 388637323 /nfs/dbraw/zinc/63/73/23/388637323.db2.gz LUTZWDJRPZFHNM-NSHDSACASA-N 0 1 214.312 2.918 10 30 BFEEMN N#C[C@@H]1CCC[C@@H]1N[C@@H]1CCc2ccccc21 ZINC000226608264 134368147 /nfs/dbraw/zinc/36/81/47/134368147.db2.gz BQPSJZNRGDDVOT-AEGPPILISA-N 0 1 226.323 2.956 10 30 BFEEMN N#C[C@@H]1CCC[C@@H]1N[C@H]1C[C@@H]1c1ccccc1 ZINC000250805860 135059006 /nfs/dbraw/zinc/05/90/06/135059006.db2.gz HWLDVDBMLGXAHB-XGUBFFRZSA-N 0 1 226.323 2.824 10 30 BFEEMN C=CCCOc1cnc(C(C)C)nc1CNCC ZINC000051522911 166289849 /nfs/dbraw/zinc/28/98/49/166289849.db2.gz DZEBUSULFRZJDS-UHFFFAOYSA-N 0 1 249.358 2.664 10 30 BFEEMN CN1CCC[C@H](Nc2ccc(C#N)cc2Cl)C1 ZINC000062791028 173046953 /nfs/dbraw/zinc/04/69/53/173046953.db2.gz BVFUQRKBNSLVPM-NSHDSACASA-N 0 1 249.745 2.718 10 30 BFEEMN CCN(C[C@H](C)C#N)C[C@H]1Cc2ccccc21 ZINC000249831640 535775013 /nfs/dbraw/zinc/77/50/13/535775013.db2.gz PGEBAHXVKKIZRW-TZMCWYRMSA-N 0 1 228.339 2.808 10 30 BFEEMN N#C[C@H]1CCC[C@H]1NCCOC1CCCCC1 ZINC000111638307 588764728 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348376291 /nfs/dbraw/zinc/37/62/91/348376291.db2.gz KMIVYQVOMNIQQM-UKRRQHHQSA-N 0 1 226.323 2.562 10 30 BFEEMN CC(C)N1CCCOC[C@H]1c1ccccc1C#N ZINC000616644886 351165473 /nfs/dbraw/zinc/16/54/73/351165473.db2.gz ITBMAAKOLMBUNB-HNNXBMFYSA-N 0 1 244.338 2.730 10 30 BFEEMN CN1CCC(C#N)(Nc2ccc(Cl)cc2)CC1 ZINC000037936105 188288978 /nfs/dbraw/zinc/28/89/78/188288978.db2.gz VRBGQYLDHTWRPJ-UHFFFAOYSA-N 0 1 249.745 2.740 10 30 BFEEMN CC#CCN[C@@H](C)c1ccccc1OCC ZINC000161991328 353300787 /nfs/dbraw/zinc/30/07/87/353300787.db2.gz LTXISRITRIAFAB-LBPRGKRZSA-N 0 1 217.312 2.759 10 30 BFEEMN CC(C)N(CCC#N)[C@@H](C)c1cccc(N)c1 ZINC000042528603 188293639 /nfs/dbraw/zinc/29/36/39/188293639.db2.gz CGUULEXDEUBIIH-LBPRGKRZSA-N 0 1 231.343 2.954 10 30 BFEEMN N#CC1C(=O)CC(=O)C[C@H]1c1ccc(Cl)cc1 ZINC000100905376 181067992 /nfs/dbraw/zinc/06/79/92/181067992.db2.gz WSGSCLVYWRIUOF-NWDGAFQWSA-N 0 1 247.681 2.978 10 30 BFEEMN C=CCC[C@@H](C)N[C@H](C)c1ncc(C)o1 ZINC000230645735 363315401 /nfs/dbraw/zinc/31/54/01/363315401.db2.gz UVUHEMYWOFBTMY-MWLCHTKSSA-N 0 1 208.305 2.988 10 30 BFEEMN N#C[C@H]1CCCC[C@H]1NCCOC1CCCC1 ZINC000104442647 181069324 /nfs/dbraw/zinc/06/93/24/181069324.db2.gz ZLKGGLCLKUSRJJ-TZMCWYRMSA-N 0 1 236.359 2.618 10 30 BFEEMN CCC#C[C@H](C)N[C@H](C)c1cncc(F)c1 ZINC000309780441 491058975 /nfs/dbraw/zinc/05/89/75/491058975.db2.gz MTGKISZQDJMTKV-WDEREUQCSA-N 0 1 220.291 2.673 10 30 BFEEMN N#Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1O ZINC000065341449 181095219 /nfs/dbraw/zinc/09/52/19/181095219.db2.gz ZIKNIWYVWQEVCX-UHFFFAOYSA-N 0 1 240.218 2.839 10 30 BFEEMN CC1=C[C@@H](C)CN(CC2(C#N)CCC2)C1 ZINC000334655457 354449467 /nfs/dbraw/zinc/44/94/67/354449467.db2.gz ZQAWEQRNPKEHKE-LLVKDONJSA-N 0 1 204.317 2.578 10 30 BFEEMN N#Cc1ccccc1CN1C[C@@H]2CCC[C@H]21 ZINC000336152047 134104640 /nfs/dbraw/zinc/10/46/40/134104640.db2.gz APQIXSXGWJPEMU-UONOGXRCSA-N 0 1 212.296 2.543 10 30 BFEEMN C[C@@H]1CN(CC2(C#N)CCC2)C[C@@H](C)S1 ZINC000336201186 134130332 /nfs/dbraw/zinc/13/03/32/134130332.db2.gz XLTYGHAIZQMIAB-GHMZBOCLSA-N 0 1 224.373 2.506 10 30 BFEEMN C#C[C@H](NC)c1cc(C)c(Br)s1 ZINC000130060695 357168115 /nfs/dbraw/zinc/16/81/15/357168115.db2.gz HWJCYLZTEPQIEY-ZETCQYMHSA-N 0 1 244.157 2.713 10 30 BFEEMN N#C[C@H]1CCC[C@@H]1NCc1cccc2cc[nH]c21 ZINC000230686515 357549896 /nfs/dbraw/zinc/54/98/96/357549896.db2.gz UGXKOTYUZIGNRD-OCCSQVGLSA-N 0 1 239.322 2.950 10 30 BFEEMN C=CCCCCN[C@H](C)c1ncc(C)o1 ZINC000309144985 491145623 /nfs/dbraw/zinc/14/56/23/491145623.db2.gz UZQFMNXDGSSIMU-LLVKDONJSA-N 0 1 208.305 2.990 10 30 BFEEMN CC(C)(C)C#CC[C@H](N)c1cscn1 ZINC000300757333 360453683 /nfs/dbraw/zinc/45/36/83/360453683.db2.gz MXJBTWNCAJOSDQ-VIFPVBQESA-N 0 1 208.330 2.583 10 30 BFEEMN C=CCCCCNCc1csc(COC)n1 ZINC000309724335 491155047 /nfs/dbraw/zinc/15/50/47/491155047.db2.gz XIDBULKQNLZVCU-UHFFFAOYSA-N 0 1 240.372 2.735 10 30 BFEEMN CC(C)CCOCCN[C@H]1CCCC[C@@H]1C#N ZINC000054828264 369100527 /nfs/dbraw/zinc/10/05/27/369100527.db2.gz KCLIVHLZOFKSDU-KGLIPLIRSA-N 0 1 238.375 2.721 10 30 BFEEMN CC(C)CCOCCN[C@@H]1CCCC[C@H]1C#N ZINC000054828265 369100988 /nfs/dbraw/zinc/10/09/88/369100988.db2.gz KCLIVHLZOFKSDU-UONOGXRCSA-N 0 1 238.375 2.721 10 30 BFEEMN C#C[C@H](N)c1cc2cc(F)ccc2s1 ZINC000163721003 372037151 /nfs/dbraw/zinc/03/71/51/372037151.db2.gz CHDWSQBNMOZHSC-VIFPVBQESA-N 0 1 205.257 2.673 10 30 BFEEMN C#CCN1CCCC[C@H]1c1ccc(C)o1 ZINC000124767868 386692664 /nfs/dbraw/zinc/69/26/64/386692664.db2.gz YQLXMNLDWFKDKO-LBPRGKRZSA-N 0 1 203.285 2.748 10 30 BFEEMN C=C(C)[C@H](N)c1occc1Br ZINC000575508439 387368727 /nfs/dbraw/zinc/36/87/27/387368727.db2.gz QQJJMJFUMBBWRN-ZETCQYMHSA-N 0 1 216.078 2.618 10 30 BFEEMN Cc1ccc(CN[C@H]2CCC[C@@H]2C#N)cc1 ZINC000054824258 387830409 /nfs/dbraw/zinc/83/04/09/387830409.db2.gz DLSSNFAFXPWEIT-KGLIPLIRSA-N 0 1 214.312 2.777 10 30 BFEEMN COc1ccc(CN2C[C@@H]3CCC[C@H]32)cc1C#N ZINC000336113888 134087955 /nfs/dbraw/zinc/08/79/55/134087955.db2.gz DZAGJRANMMPRMX-GXTWGEPZSA-N 0 1 242.322 2.551 10 30 BFEEMN C[C@H](CC#N)N1CCSC(C)(C)CC1 ZINC000227983673 134396541 /nfs/dbraw/zinc/39/65/41/134396541.db2.gz FEJSWYQOOIYLQX-SNVBAGLBSA-N 0 1 212.362 2.506 10 30 BFEEMN CCOC(=O)[C@@H]1CCC(=Cc2ccccc2)C1=O ZINC000000258276 170257294 /nfs/dbraw/zinc/25/72/94/170257294.db2.gz KHALZHFCWRDVCU-KXXVWKPMSA-N 0 1 244.290 2.612 10 30 BFEEMN CC[C@@H]1CC[C@H](C#N)[C@H](N(C)[C@@H](C)COC)C1 ZINC000042518225 171046885 /nfs/dbraw/zinc/04/68/85/171046885.db2.gz UCIWEZVDNTYDKV-REWJHTLYSA-N 0 1 238.375 2.672 10 30 BFEEMN COCCN(C1CC1)[C@@H]1CCCCC[C@@H]1C#N ZINC000042518256 174284697 /nfs/dbraw/zinc/28/46/97/174284697.db2.gz FXGUGAGRRMLCNF-TZMCWYRMSA-N 0 1 236.359 2.570 10 30 BFEEMN C#CCCNCc1csc(-c2cccs2)n1 ZINC000309533896 633189057 /nfs/dbraw/zinc/18/90/57/633189057.db2.gz DPUAZAZUOOUYJK-UHFFFAOYSA-N 0 1 248.376 2.985 10 30 BFEEMN N#C[C@@H]1CCC[C@@H]1NCCSC(F)(F)F ZINC000231951097 641221008 /nfs/dbraw/zinc/22/10/08/641221008.db2.gz VZIVMXPVQBSAQH-YUMQZZPRSA-N 0 1 238.278 2.521 10 30 BFEEMN N#C[C@@H]1CCC[C@@H]1NC[C@@H]1CCC2(CCC2)CO1 ZINC000716543168 712567205 /nfs/dbraw/zinc/56/72/05/712567205.db2.gz GGMHVMFITMNFFS-IHRRRGAJSA-N 0 1 248.370 2.618 10 30 BFEEMN Cc1ccc(-c2[nH]c(=O)c(C#N)cc2C)cc1 ZINC000043404435 178316380 /nfs/dbraw/zinc/31/63/80/178316380.db2.gz CHIMCMAQDOPZQY-UHFFFAOYSA-N 0 1 224.263 2.530 10 30 BFEEMN N#CC1(CN2CCC3(CCOCC3)CC2)CCC1 ZINC000336271589 136263761 /nfs/dbraw/zinc/26/37/61/136263761.db2.gz ALJWFMBMOMDBFZ-UHFFFAOYSA-N 0 1 248.370 2.573 10 30 BFEEMN CC#CCCNc1ccnc(C)c1Cl ZINC000306554708 343844246 /nfs/dbraw/zinc/84/42/46/343844246.db2.gz BYQLCYUYGPSWFO-UHFFFAOYSA-N 0 1 208.692 2.869 10 30 BFEEMN C#C[C@H](N)c1cc(Cl)ccc1Br ZINC000236290366 344337599 /nfs/dbraw/zinc/33/75/99/344337599.db2.gz ICKXOSAXIQDSIZ-VIFPVBQESA-N 0 1 244.519 2.736 10 30 BFEEMN CC(C)(C#N)CCN1CCO[C@H]2CCCC[C@H]21 ZINC000227834892 534988920 /nfs/dbraw/zinc/98/89/20/534988920.db2.gz PPMJTOZHOAMQLF-OLZOCXBDSA-N 0 1 236.359 2.570 10 30 BFEEMN O=CCCCCCc1cccc2cncn21 ZINC000144462647 345921521 /nfs/dbraw/zinc/92/15/21/345921521.db2.gz UWGWEFYRCXHNOQ-UHFFFAOYSA-N 0 1 216.284 2.636 10 30 BFEEMN [O-]/[N+](=C\c1ccncc1)Cc1ccccc1Cl ZINC000225441907 370652642 /nfs/dbraw/zinc/65/26/42/370652642.db2.gz VDNSXKMUDPHACR-SXGWCWSVSA-N 0 1 247.705 2.756 10 30 BFEEMN Cc1nc([C@@H](N)CS)sc1C(C)C ZINC000083348765 180039797 /nfs/dbraw/zinc/03/97/97/180039797.db2.gz WWNLPRGGTZCGAH-ZETCQYMHSA-N 0 1 216.375 2.505 10 30 BFEEMN CN1CCC(C#N)(Nc2cccc(Cl)c2)CC1 ZINC000037937319 188115778 /nfs/dbraw/zinc/11/57/78/188115778.db2.gz KIOMUGGTOPVKHY-UHFFFAOYSA-N 0 1 249.745 2.740 10 30 BFEEMN C=C[C@H]1NCCc2c(F)cc(Cl)cc21 ZINC000075662919 188222422 /nfs/dbraw/zinc/22/24/22/188222422.db2.gz VPHYFNBTTBPRDY-LLVKDONJSA-N 0 1 211.667 2.852 10 30 BFEEMN N#C[C@@H]1CCC[C@@H]1NCCc1ccsc1 ZINC000054826566 181060070 /nfs/dbraw/zinc/06/00/70/181060070.db2.gz JMYUXRINLAENDV-RYUDHWBXSA-N 0 1 220.341 2.572 10 30 BFEEMN N#Cc1cc(-c2ccc(Br)cc2)n[nH]1 ZINC000032103448 181080424 /nfs/dbraw/zinc/08/04/24/181080424.db2.gz VPIDCBFZMCVMRM-UHFFFAOYSA-N 0 1 248.083 2.711 10 30 BFEEMN C[C@@H]1CN(CC2(C#N)CCC2)C[C@H](C)S1 ZINC000336201187 134130275 /nfs/dbraw/zinc/13/02/75/134130275.db2.gz XLTYGHAIZQMIAB-PHIMTYICSA-N 0 1 224.373 2.506 10 30 BFEEMN CCCCCC([O-])=C([N+]#N)C(=O)OCC ZINC000584603324 358261903 /nfs/dbraw/zinc/26/19/03/358261903.db2.gz WUGFWCXCLNVLJN-UHFFFAOYSA-O 0 1 213.257 2.752 10 30 BFEEMN COC(=O)C([N+]#N)=C([O-])C=Cc1ccc(F)cc1 ZINC000584606371 358265535 /nfs/dbraw/zinc/26/55/35/358265535.db2.gz SMJIZBCDRLXUGP-QPJJXVBHSA-O 0 1 249.221 2.635 10 30 BFEEMN CC(C)(C)C#CC[C@@H](N)c1cscn1 ZINC000300757331 360454115 /nfs/dbraw/zinc/45/41/15/360454115.db2.gz MXJBTWNCAJOSDQ-SECBINFHSA-N 0 1 208.330 2.583 10 30 BFEEMN CC#CCNCc1cc(Br)cs1 ZINC000070600198 361583657 /nfs/dbraw/zinc/58/36/57/361583657.db2.gz MMNPXJSSCKNHRL-UHFFFAOYSA-N 0 1 244.157 2.624 10 30 BFEEMN N#Cc1cc(Cl)c(Br)cc1O ZINC000143058703 374130649 /nfs/dbraw/zinc/13/06/49/374130649.db2.gz TVGWLXCRJGROLS-UHFFFAOYSA-N 0 1 232.464 2.680 10 30 BFEEMN CCCNc1sc2c(c1C#N)CCN(CC)C2 ZINC000039123402 169296619 /nfs/dbraw/zinc/29/66/19/169296619.db2.gz QGEZYHPCUHUTQZ-UHFFFAOYSA-N 0 1 249.383 2.820 10 30 BFEEMN N#CCc1ccc(Cl)c(Br)c1O ZINC000575674766 387358038 /nfs/dbraw/zinc/35/80/38/387358038.db2.gz FYDKFLNKRXJXNZ-UHFFFAOYSA-N 0 1 246.491 2.874 10 30 BFEEMN C=CC(C)(C)CNCc1csc(COC)n1 ZINC000648733030 388755008 /nfs/dbraw/zinc/75/50/08/388755008.db2.gz MQACYVMUYIVDBA-UHFFFAOYSA-N 0 1 240.372 2.591 10 30 BFEEMN COc1ccc(CN2C[C@@H]3CCC[C@@H]32)cc1C#N ZINC000336113889 134087680 /nfs/dbraw/zinc/08/76/80/134087680.db2.gz DZAGJRANMMPRMX-JSGCOSHPSA-N 0 1 242.322 2.551 10 30 BFEEMN N#Cc1ccccc1CN1C[C@H]2CCC[C@H]21 ZINC000336152048 134104490 /nfs/dbraw/zinc/10/44/90/134104490.db2.gz APQIXSXGWJPEMU-ZIAGYGMSSA-N 0 1 212.296 2.543 10 30 BFEEMN N#C[C@@H]1CCC[C@@H]1N[C@H]1CCc2ccccc21 ZINC000250837196 135059342 /nfs/dbraw/zinc/05/93/42/135059342.db2.gz BQPSJZNRGDDVOT-QEJZJMRPSA-N 0 1 226.323 2.956 10 30 BFEEMN Cc1ccc([C@@H](C)N[C@H](C)CCC#N)o1 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