smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCCC ZINC000001531089 168649029 /nfs/dbraw/zinc/64/90/29/168649029.db2.gz YCOZIPAWZNQLMR-UHFFFAOYSA-N 0 0 212.421 6.098 50 30 biogenic,in-man BKEARN C=CC(=C)CC/C=C(\C)CCC=C(C)C ZINC000001531533 187364948 /nfs/dbraw/zinc/36/49/48/187364948.db2.gz JSNRRGGBADWTMC-NTCAYCPXSA-N 0 0 204.357 5.202 50 30 biogenic,in-vitro BKEARN CCCCCCCCCCCCCC#N ZINC000001587694 358129794 /nfs/dbraw/zinc/12/97/94/358129794.db2.gz MLRCLPRHEOPXLL-UHFFFAOYSA-N 0 0 209.377 5.211 50 30 BKEARN CCCCCCCCCC(=O)c1ccccc1 ZINC000001589699 133443024 /nfs/dbraw/zinc/44/30/24/133443024.db2.gz QQXJNLYVPPBERR-UHFFFAOYSA-N 0 0 232.367 5.010 50 30 BKEARN CCCCCCCC(=O)CCCCCCC ZINC000001596361 358129597 /nfs/dbraw/zinc/12/95/97/358129597.db2.gz PQYGSSYFJIJDFK-UHFFFAOYSA-N 0 0 226.404 5.277 50 30 in-man BKEARN CC(C)(C)C#CC(C)(C)C(C)(C)C#CC(C)(C)C ZINC000001602131 191113875 /nfs/dbraw/zinc/11/38/75/191113875.db2.gz UHCGJNZAPRSTMY-UHFFFAOYSA-N 0 0 246.438 5.138 50 30 BKEARN CCCCCCCCC(=O)CCCCCC ZINC000001606023 383912208 /nfs/dbraw/zinc/91/22/08/383912208.db2.gz VUXXXYMMZBAUSE-UHFFFAOYSA-N 0 0 226.404 5.277 50 30 BKEARN CCCCCCCCCC(=O)CCCCC ZINC000001606047 350477472 /nfs/dbraw/zinc/47/74/72/350477472.db2.gz YSHXMTRDMDYAEC-UHFFFAOYSA-N 0 0 226.404 5.277 50 30 BKEARN CCCCCCCC(O)CCCCCCC ZINC000001606048 350478070 /nfs/dbraw/zinc/47/80/70/350478070.db2.gz AXCJQGZCVXCVAG-UHFFFAOYSA-N 0 0 228.420 5.068 50 30 BKEARN CCCCCCCCCCCCc1ccccc1 ZINC000001679987 534983536 /nfs/dbraw/zinc/98/35/36/534983536.db2.gz KWKXNDCHNDYVRT-UHFFFAOYSA-N 0 0 246.438 6.150 50 30 BKEARN CCCCCCCCCCCCCCS ZINC000001688737 342709357 /nfs/dbraw/zinc/70/93/57/342709357.db2.gz GEKDEMKPCKTKEC-UHFFFAOYSA-N 0 0 230.461 5.617 50 30 BKEARN CCCCCCCCCCC[C@](C)(O)CC ZINC000001702456 168650126 /nfs/dbraw/zinc/65/01/26/168650126.db2.gz ZRKSBEQSHLYEMY-OAHLLOKOSA-N 0 0 228.420 5.068 50 30 BKEARN C=CCCCCCCCCCCCCC ZINC000001708386 188274333 /nfs/dbraw/zinc/27/43/33/188274333.db2.gz PJLHTVIBELQURV-UHFFFAOYSA-N 0 0 210.405 5.874 50 30 endogenous,in-man BKEARN CCCCCCCCOc1ccc(Cl)cc1 ZINC000001732342 383931261 /nfs/dbraw/zinc/93/12/61/383931261.db2.gz WIDHUBSORYSSME-UHFFFAOYSA-N 0 0 240.774 5.079 50 30 BKEARN CCCCCCCCCCCc1ccccc1 ZINC000001769507 534983953 /nfs/dbraw/zinc/98/39/53/534983953.db2.gz XBEADGFTLHRJRB-UHFFFAOYSA-N 0 0 232.411 5.760 50 30 BKEARN C=COCCCCCCCCCCCC ZINC000001845725 188455310 /nfs/dbraw/zinc/45/53/10/188455310.db2.gz LAYAKLSFVAPMEL-UHFFFAOYSA-N 0 0 212.377 5.067 50 30 BKEARN CCCCCCCCCCCCCC(C)=O ZINC000001850860 574411611 /nfs/dbraw/zinc/41/16/11/574411611.db2.gz CJPNOLIZCWDHJK-UHFFFAOYSA-N 0 0 226.404 5.277 50 30 endogenous,in-man BKEARN CCCCCCCCCCCCSC ZINC000002022080 383944390 /nfs/dbraw/zinc/94/43/90/383944390.db2.gz KJWHJDGMOQJLGF-UHFFFAOYSA-N 0 0 216.434 5.270 50 30 BKEARN CCCCCCCCCCC[C@@](C)(O)CC ZINC000002164083 356365659 /nfs/dbraw/zinc/36/56/59/356365659.db2.gz ZRKSBEQSHLYEMY-HNNXBMFYSA-N 0 0 228.420 5.068 50 30 BKEARN CCCCCCCSCCCCCCC ZINC000002167296 342716481 /nfs/dbraw/zinc/71/64/81/342716481.db2.gz LEMIDOZYVQXGLI-UHFFFAOYSA-N 0 0 230.461 5.660 50 30 BKEARN CCCCCCCCCCCCCCF ZINC000002168598 342716569 /nfs/dbraw/zinc/71/65/69/342716569.db2.gz YRDSYPITPPQNED-UHFFFAOYSA-N 0 0 216.384 5.657 50 30 BKEARN CCCCCCCCCc1ccc(C(C)=O)cc1 ZINC000002168754 342716570 /nfs/dbraw/zinc/71/65/70/342716570.db2.gz PWRSUUUQEQAMEV-UHFFFAOYSA-N 0 0 246.394 5.182 50 30 BKEARN CC(C)=CCC/C(C)=C/CC(C)(C)/C=C/C(C)=O ZINC000002228184 364665708 /nfs/dbraw/zinc/66/57/08/364665708.db2.gz YEYCQCQZZBZWBI-KGQZWIPFSA-N 0 0 248.410 5.241 50 30 BKEARN C=C(C)CC1(Nc2ccccc2C)CCCCC1 ZINC000002246308 533484826 /nfs/dbraw/zinc/48/48/26/533484826.db2.gz IYFNYARNRJXKGL-UHFFFAOYSA-N 0 0 243.394 5.076 50 30 BKEARN C=CCCCC/C=C/CCCCCCCC ZINC000002386932 187245352 /nfs/dbraw/zinc/24/53/52/187245352.db2.gz ZKGUVFWOQHIDON-FYWRMAATSA-N 0 0 222.416 6.040 50 30 BKEARN CCCCCCCCCCCc1ccsc1 ZINC000002504572 383966322 /nfs/dbraw/zinc/96/63/22/383966322.db2.gz STIIRMZYURVVGK-UHFFFAOYSA-N 0 0 238.440 5.821 50 30 BKEARN CCCCCCCCCCCC1CCCCC1 ZINC000002507860 383965993 /nfs/dbraw/zinc/96/59/93/383965993.db2.gz XQQVOBPJWHQXEN-UHFFFAOYSA-N 0 0 238.459 6.488 50 30 BKEARN CCCCCCCC[C@H](O)CCCCCC ZINC000002508107 383969949 /nfs/dbraw/zinc/96/99/49/383969949.db2.gz DTRBNFACZVMDEJ-OAHLLOKOSA-N 0 0 228.420 5.068 50 30 BKEARN CCCCCCCCCCC(=O)c1ccccc1 ZINC000002510108 383968611 /nfs/dbraw/zinc/96/86/11/383968611.db2.gz LHJBFOGCFZHBAJ-UHFFFAOYSA-N 0 0 246.394 5.400 50 30 BKEARN CCCCCCCCCCc1ccsc1 ZINC000002512477 520025049 /nfs/dbraw/zinc/02/50/49/520025049.db2.gz JAYBIBLZTQMCAY-UHFFFAOYSA-N 0 0 224.413 5.431 50 30 BKEARN CCCCCCCCCC1CCCCC1 ZINC000002522715 342722490 /nfs/dbraw/zinc/72/24/90/342722490.db2.gz CLMFECCMAVQYQA-UHFFFAOYSA-N 0 0 210.405 5.707 50 30 biogenic,in-vitro BKEARN CCCCCCCCn1c(C)cc2ccccc21 ZINC000002539078 342723402 /nfs/dbraw/zinc/72/34/02/342723402.db2.gz MOVCYDNEZZZSLV-UHFFFAOYSA-N 0 0 243.394 5.310 50 30 BKEARN C#CCCCCCCCCCCCCC ZINC000002560576 166123959 /nfs/dbraw/zinc/12/39/59/166123959.db2.gz DONJGKADZJEXRJ-UHFFFAOYSA-N 0 0 208.389 5.321 50 30 BKEARN C#CCCCCCCCCCCCCCC ZINC000002560577 166124166 /nfs/dbraw/zinc/12/41/66/166124166.db2.gz UCIDYSLOTJMRAM-UHFFFAOYSA-N 0 0 222.416 5.711 50 30 biogenic,in-vitro BKEARN CCCCCCCCCCCCCCC#N ZINC000002566251 342724474 /nfs/dbraw/zinc/72/44/74/342724474.db2.gz KRKQHNVYOWTEQO-UHFFFAOYSA-N 0 0 223.404 5.601 50 30 BKEARN C=C(Br)CCCCCCCCC ZINC000002567436 342724556 /nfs/dbraw/zinc/72/45/56/342724556.db2.gz GLDIDTBEPMDSNJ-UHFFFAOYSA-N 0 0 233.193 5.036 50 30 BKEARN C=C(Br)CCCCCCCCCC ZINC000002567437 188101187 /nfs/dbraw/zinc/10/11/87/188101187.db2.gz VGENESRXYVZZFJ-UHFFFAOYSA-N 0 0 247.220 5.426 50 30 BKEARN C=C(Cl)CCCCCCCCCC ZINC000002567443 188274760 /nfs/dbraw/zinc/27/47/60/188274760.db2.gz DMYODEUBDTWIJX-UHFFFAOYSA-N 0 0 202.769 5.270 50 30 BKEARN CCCCCCCCCCCC[C@H]1CCC1=O ZINC000002570064 383979088 /nfs/dbraw/zinc/97/90/88/383979088.db2.gz VVKRFZDUZMLMQM-HNNXBMFYSA-N 0 0 238.415 5.277 50 30 endogenous,in-man BKEARN CCCCCCCC#CCCCCCCC ZINC000002579235 342725563 /nfs/dbraw/zinc/72/55/63/342725563.db2.gz YSDKMBBHKZXPME-UHFFFAOYSA-N 0 0 222.416 5.711 50 30 BKEARN C=C(CC(C)(C)c1ccccc1)c1ccccc1 ZINC000002584575 345551468 /nfs/dbraw/zinc/55/14/68/345551468.db2.gz ZOKCNEIWFQCSCM-UHFFFAOYSA-N 0 0 236.358 5.068 50 30 BKEARN C=C(C)CCC[C@H](C)CCNc1ccc(C)cc1 ZINC000003845685 188051654 /nfs/dbraw/zinc/05/16/54/188051654.db2.gz BADHNCOIKCHDID-HNNXBMFYSA-N 0 0 245.410 5.180 50 30 BKEARN C=C(C)CCC[C@@H](C)CCNc1ccc(C)cc1 ZINC000003845686 188275960 /nfs/dbraw/zinc/27/59/60/188275960.db2.gz BADHNCOIKCHDID-OAHLLOKOSA-N 0 0 245.410 5.180 50 30 BKEARN CCCC/C=C\CCCCCCCCCC=O ZINC000004521553 358300511 /nfs/dbraw/zinc/30/05/11/358300511.db2.gz AMTITFMUKRZZEE-WAYWQWQTSA-N 0 0 238.415 5.443 50 30 BKEARN C1CCCC(=NN=C2CCCCCCC2)CCC1 ZINC000004577180 342749358 /nfs/dbraw/zinc/74/93/58/342749358.db2.gz XYQOTWSILKAIOI-UHFFFAOYSA-N 0 0 248.414 5.272 50 30 BKEARN CCCCCCCCCCCCCCCCO ZINC000008214519 168649087 /nfs/dbraw/zinc/64/90/87/168649087.db2.gz BXWNKGSJHAJOGX-UHFFFAOYSA-N 0 0 242.447 5.460 50 30 endogenous,world BKEARN CCCCCCCCCCCCCCCC=O ZINC000008216082 342796834 /nfs/dbraw/zinc/79/68/34/342796834.db2.gz NIOYUNMRJMEDGI-UHFFFAOYSA-N 0 0 240.431 5.667 50 30 endogenous,in-man BKEARN CCCCCCCCCCCCCCCCC ZINC000008217397 168649155 /nfs/dbraw/zinc/64/91/55/168649155.db2.gz NDJKXXJCMXVBJW-UHFFFAOYSA-N 0 0 240.475 6.878 50 30 biogenic,in-man BKEARN CCCCCCCCCCCCCCC=O ZINC000008217469 342797013 /nfs/dbraw/zinc/79/70/13/342797013.db2.gz XGQJZNCFDLXSIJ-UHFFFAOYSA-N 0 0 226.404 5.277 50 30 endogenous,in-man BKEARN CCCCCCCCCCCCCC[C@@H]1CO1 ZINC000008437754 534983258 /nfs/dbraw/zinc/98/32/58/534983258.db2.gz DSZTYVZOIUIIGA-MRXNPFEDSA-N 0 0 240.431 5.476 50 30 biogenic,in-vitro BKEARN CCCCCCCCCCCCCC[C@H]1CO1 ZINC000008437755 384201366 /nfs/dbraw/zinc/20/13/66/384201366.db2.gz DSZTYVZOIUIIGA-INIZCTEOSA-N 0 0 240.431 5.476 50 30 in-vitro BKEARN CC(C)=CCC(CC=C(C)C)/C(C)=C\CC#N ZINC000012320946 188279911 /nfs/dbraw/zinc/27/99/11/188279911.db2.gz PIDTWHRKVPGDFB-CHHVJCJISA-N 0 0 231.383 5.175 50 30 BKEARN CCCCCCCCCCCCCCCC ZINC000038141452 168649317 /nfs/dbraw/zinc/64/93/17/168649317.db2.gz DCAYPVUWAIABOU-UHFFFAOYSA-N 0 0 226.448 6.488 50 30 endogenous,in-man BKEARN CCCCCCCCCCCCCCCO ZINC000038141455 343372179 /nfs/dbraw/zinc/37/21/79/343372179.db2.gz REIUXOLGHVXAEO-UHFFFAOYSA-N 0 0 228.420 5.070 50 30 endogenous,in-man BKEARN CCCCCCCCCCCCCC[C@@H](C)O ZINC000044306026 168649449 /nfs/dbraw/zinc/64/94/49/168649449.db2.gz FVDRFBGMOWJEOR-MRXNPFEDSA-N 0 0 242.447 5.458 50 30 BKEARN CCCCCCCCCCCCCC[C@H](C)O ZINC000044306029 168649296 /nfs/dbraw/zinc/64/92/96/168649296.db2.gz FVDRFBGMOWJEOR-INIZCTEOSA-N 0 0 242.447 5.458 50 30 BKEARN CCCCCCCCCCC/C=C/C(C)=O ZINC000049781091 384041887 /nfs/dbraw/zinc/04/18/87/384041887.db2.gz ANXZEFBFFVWWMJ-BUHFOSPRSA-N 0 0 224.388 5.053 50 30 BKEARN C=CCCCCCCCCCCCCC=C ZINC000057988929 384976847 /nfs/dbraw/zinc/97/68/47/384976847.db2.gz JEJVUMPKJVMOEZ-UHFFFAOYSA-N 0 0 222.416 6.040 50 30 BKEARN CCCCCCCCNc1ccccc1C(C)C ZINC000059088765 520039537 /nfs/dbraw/zinc/03/95/37/520039537.db2.gz AZBLBWIXKCRXMF-UHFFFAOYSA-N 0 0 247.426 5.582 50 30 BKEARN C=CCCCCCCCCCCCCCCC ZINC000059201194 385039364 /nfs/dbraw/zinc/03/93/64/385039364.db2.gz ADOBXTDBFNCOBN-UHFFFAOYSA-N 0 0 238.459 6.654 50 30 biogenic,in-vitro BKEARN CCCCCCCCOCCCCCCCC ZINC000059209122 385042537 /nfs/dbraw/zinc/04/25/37/385042537.db2.gz NKJOXAZJBOMXID-UHFFFAOYSA-N 0 0 242.447 5.724 50 30 BKEARN C=CCCCCCCCCCCCCCC ZINC000059511024 188302525 /nfs/dbraw/zinc/30/25/25/188302525.db2.gz GQEZCXVZFLOKMC-UHFFFAOYSA-N 0 0 224.432 6.264 50 30 biogenic,in-vitro BKEARN CCCCCC/C=C\CCCCCCCCO ZINC000059724957 188259227 /nfs/dbraw/zinc/25/92/27/188259227.db2.gz LBIYNOAMNIKVKF-FPLPWBNLSA-N 0 0 240.431 5.236 50 30 in-vitro BKEARN C=C1C/C=C/C(C)(C)C/C=C(\C)CCC1 ZINC000059778348 188049286 /nfs/dbraw/zinc/04/92/86/188049286.db2.gz HAVYZKHVTLAPDZ-PPGMXFKZSA-N 0 0 204.357 5.035 50 30 biogenic,in-vitro BKEARN C=CC1CCC(C2CCC(CCC)CC2)CC1 ZINC000059796874 188222850 /nfs/dbraw/zinc/22/28/50/188222850.db2.gz KHDBEDDPFRHGCN-UHFFFAOYSA-N 0 0 234.427 5.585 50 30 BKEARN CCCCCCCC[C@H](CO)CCCCCC ZINC000065742791 168654507 /nfs/dbraw/zinc/65/45/07/168654507.db2.gz XULHFMYCBKQGEE-MRXNPFEDSA-N 0 0 242.447 5.316 50 30 in-vitro BKEARN CCCCCCCC[C@@H](CO)CCCCCC ZINC000065742792 383823543 /nfs/dbraw/zinc/82/35/43/383823543.db2.gz XULHFMYCBKQGEE-INIZCTEOSA-N 0 0 242.447 5.316 50 30 in-vitro BKEARN C=C(C)CCC[C@H](C)/C=C/C=C\c1ccccc1 ZINC000068564168 533485878 /nfs/dbraw/zinc/48/58/78/533485878.db2.gz LEJSMTBOCQPINL-BGQXHVBNSA-N 0 0 240.390 5.639 50 30 BKEARN C=C(C)CCC[C@H](C)/C=C/C=C/c1ccccc1 ZINC000068564175 384752528 /nfs/dbraw/zinc/75/25/28/384752528.db2.gz LEJSMTBOCQPINL-AZDKDGFUSA-N 0 0 240.390 5.639 50 30 BKEARN C=C(C)CCC[C@H](C)CC/C=C\c1ccccc1 ZINC000068564190 533484517 /nfs/dbraw/zinc/48/45/17/533484517.db2.gz BCQUEYYAKXSCBS-XYMPBJBSSA-N 0 0 242.406 5.863 50 30 BKEARN C=C(C)CCC[C@H](C)CC/C=C/c1ccccc1 ZINC000068564193 187271052 /nfs/dbraw/zinc/27/10/52/187271052.db2.gz BCQUEYYAKXSCBS-YBYKNVHQSA-N 0 0 242.406 5.863 50 30 BKEARN C=C(C)CCC[C@@H](C)CC/C=C\c1ccccc1 ZINC000068564197 533485771 /nfs/dbraw/zinc/48/57/71/533485771.db2.gz BCQUEYYAKXSCBS-KCPLEYNQSA-N 0 0 242.406 5.863 50 30 BKEARN C=C(C)CCC[C@@H](C)CC/C=C/c1ccccc1 ZINC000068564202 187271280 /nfs/dbraw/zinc/27/12/80/187271280.db2.gz BCQUEYYAKXSCBS-BXUGYJKXSA-N 0 0 242.406 5.863 50 30 BKEARN CC(C)(C#N)CCCCCCCCC(C)(C)C#N ZINC000071773267 384177262 /nfs/dbraw/zinc/17/72/62/384177262.db2.gz FASWYLWVQWJHGT-UHFFFAOYSA-N 0 0 248.414 5.207 50 30 BKEARN C=C1C[C@H]2C[C@@H](C1)CCCCCCCCC2 ZINC000071786561 356374085 /nfs/dbraw/zinc/37/40/85/356374085.db2.gz PHBZFXPSEYWSOT-IYBDPMFKSA-N 0 0 220.400 5.483 50 30 BKEARN C=C(Cl)CCc1ccccc1-c1ccccc1 ZINC000071795157 387114531 /nfs/dbraw/zinc/11/45/31/387114531.db2.gz JTMQAJCOTCEHMI-UHFFFAOYSA-N 0 0 242.749 5.039 50 30 BKEARN CCCCCCCCCCCCCCC(C)=O ZINC000077293282 398255778 /nfs/dbraw/zinc/25/57/78/398255778.db2.gz XCXKZBWAKKPFCJ-UHFFFAOYSA-N 0 0 240.431 5.667 50 30 endogenous,in-man BKEARN CCCCCCCCCSc1ccccc1 ZINC000078215285 520028866 /nfs/dbraw/zinc/02/88/66/520028866.db2.gz JXASPOITXHFJLW-UHFFFAOYSA-N 0 0 236.424 5.529 50 30 BKEARN CCCCCCCCCCC[C@H](O)CCCC ZINC000079647645 387288973 /nfs/dbraw/zinc/28/89/73/387288973.db2.gz HNDLTSNUZCYNRL-MRXNPFEDSA-N 0 0 242.447 5.458 50 30 BKEARN CCCCCCCCCCC[C@@H](O)CCCC ZINC000079647646 388697301 /nfs/dbraw/zinc/69/73/01/388697301.db2.gz HNDLTSNUZCYNRL-INIZCTEOSA-N 0 0 242.447 5.458 50 30 BKEARN CCCCCCC/C=C/CCCCCCCC ZINC000085831979 388096748 /nfs/dbraw/zinc/09/67/48/388096748.db2.gz BIQKRILZMDQPHI-BMRADRMJSA-N 0 0 238.459 6.654 50 30 BKEARN CCCCCCCCCCCCCC(=O)CC ZINC000085836480 168649113 /nfs/dbraw/zinc/64/91/13/168649113.db2.gz LTMXHUUHBSCKEK-UHFFFAOYSA-N 0 0 240.431 5.667 50 30 BKEARN CCCCCCCCCCCC[C@@H]1CCC1=O ZINC000095619694 520013943 /nfs/dbraw/zinc/01/39/43/520013943.db2.gz VVKRFZDUZMLMQM-OAHLLOKOSA-N 0 0 238.415 5.277 50 30 endogenous,in-man BKEARN CCCCCCCCCCc1ccccc1 ZINC000095713049 344355695 /nfs/dbraw/zinc/35/56/95/344355695.db2.gz UZILCZKGXMQEQR-UHFFFAOYSA-N 0 0 218.384 5.370 50 30 BKEARN C#CCCCCCCCCCCCCCCC ZINC000097998480 166124364 /nfs/dbraw/zinc/12/43/64/166124364.db2.gz DQDNKQWGBZFFRA-UHFFFAOYSA-N 0 0 236.443 6.101 50 30 BKEARN F[C@]12CCCCCCCCCCCCC[C@H]1O2 ZINC000098174858 384595525 /nfs/dbraw/zinc/59/55/25/384595525.db2.gz IYUYTVVAWNCHJW-CABCVRRESA-N 0 0 242.378 5.136 50 30 BKEARN F[C@]12CCCCCCCCCCCCC[C@@H]1O2 ZINC000098174859 384595827 /nfs/dbraw/zinc/59/58/27/384595827.db2.gz IYUYTVVAWNCHJW-GJZGRUSLSA-N 0 0 242.378 5.136 50 30 BKEARN F[C@@]12CCCCCCCCCCCCC[C@H]1O2 ZINC000098174860 180943006 /nfs/dbraw/zinc/94/30/06/180943006.db2.gz IYUYTVVAWNCHJW-HUUCEWRRSA-N 0 0 242.378 5.136 50 30 BKEARN C=C(C)COC1CCCCCCCCCCC1 ZINC000098174943 187362861 /nfs/dbraw/zinc/36/28/61/187362861.db2.gz PXXAWCFUBGDDAX-UHFFFAOYSA-N 0 0 238.415 5.252 50 30 BKEARN CC1(C)O[C@H]1C1CCCCCCCCCCC1 ZINC000098174945 188503151 /nfs/dbraw/zinc/50/31/51/188503151.db2.gz NNAYFJYFINIOHJ-HNNXBMFYSA-N 0 0 238.415 5.085 50 30 BKEARN CC1(C)O[C@@H]1C1CCCCCCCCCCC1 ZINC000098174946 191061486 /nfs/dbraw/zinc/06/14/86/191061486.db2.gz NNAYFJYFINIOHJ-OAHLLOKOSA-N 0 0 238.415 5.085 50 30 BKEARN C=CCCCCCCCCCCCCCC=C ZINC000098174973 386682167 /nfs/dbraw/zinc/68/21/67/386682167.db2.gz LGYMYODKHKZIEU-UHFFFAOYSA-N 0 0 236.443 6.430 50 30 BKEARN C=CCCCCCCCCCCCC=C ZINC000098174977 386682107 /nfs/dbraw/zinc/68/21/07/386682107.db2.gz CXFSMVPFLZVLLK-UHFFFAOYSA-N 0 0 208.389 5.650 50 30 BKEARN CCCCCCCCCCCC(C)=C(F)F ZINC000098175110 519985254 /nfs/dbraw/zinc/98/52/54/519985254.db2.gz FVQFXQPFNQDKIF-UHFFFAOYSA-N 0 0 232.358 6.078 50 30 BKEARN C=C1C=C(CCC=C(C)C)CC(C)(C)C1 ZINC000098175134 386680205 /nfs/dbraw/zinc/68/02/05/386680205.db2.gz DVJMVJQUUZCBCZ-UHFFFAOYSA-N 0 0 204.357 5.035 50 30 BKEARN CCCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1 ZINC000100003519 356086063 /nfs/dbraw/zinc/08/60/63/356086063.db2.gz YYAVXASAKUOZJJ-FZNQNYSPSA-N 0 0 241.378 5.022 50 30 BKEARN CCCCCCCCCCCCCCCS ZINC000100013185 384608956 /nfs/dbraw/zinc/60/89/56/384608956.db2.gz IGMQODZGDORXEN-UHFFFAOYSA-N 0 0 244.488 6.007 50 30 BKEARN CCCCCCCC[C@H](O)CCCCCCC ZINC000100022552 168653803 /nfs/dbraw/zinc/65/38/03/168653803.db2.gz OLVNUMHZZANJCG-MRXNPFEDSA-N 0 0 242.447 5.458 50 30 BKEARN CCCCCCCC[C@@H](O)CCCCCCC ZINC000100022554 168653929 /nfs/dbraw/zinc/65/39/29/168653929.db2.gz OLVNUMHZZANJCG-INIZCTEOSA-N 0 0 242.447 5.458 50 30 BKEARN CCCCCCCCCCCC(=O)CCCC ZINC000100024547 384611309 /nfs/dbraw/zinc/61/13/09/384611309.db2.gz GASJOQPNNSMIFF-UHFFFAOYSA-N 0 0 240.431 5.667 50 30 BKEARN CCCCCCCCCC(=O)CCCCCC ZINC000100024558 188177364 /nfs/dbraw/zinc/17/73/64/188177364.db2.gz XMIMKDVDMTZIIW-UHFFFAOYSA-N 0 0 240.431 5.667 50 30 BKEARN CCCCCCCCCCCCCCCCF ZINC000100035180 384610516 /nfs/dbraw/zinc/61/05/16/384610516.db2.gz SVDDGAXOOORGGW-UHFFFAOYSA-N 0 0 244.438 6.437 50 30 BKEARN CCCCCCCCCCC1CCCCC1 ZINC000100050697 519981603 /nfs/dbraw/zinc/98/16/03/519981603.db2.gz STWFZICHPLEOIC-UHFFFAOYSA-N 0 0 224.432 6.098 50 30 BKEARN CCCCCCCCCCCCC[C@H](O)CC ZINC000100068772 384614124 /nfs/dbraw/zinc/61/41/24/384614124.db2.gz ACDUHTSVVVHMGU-MRXNPFEDSA-N 0 0 242.447 5.458 50 30 BKEARN CCCCCCCCCCCCC[C@@H](O)CC ZINC000100068776 384614927 /nfs/dbraw/zinc/61/49/27/384614927.db2.gz ACDUHTSVVVHMGU-INIZCTEOSA-N 0 0 242.447 5.458 50 30 BKEARN C=CCSCCCCCCCCCC ZINC000100245957 166427195 /nfs/dbraw/zinc/42/71/95/166427195.db2.gz QIEFEBYHWGTBMH-UHFFFAOYSA-N 0 0 214.418 5.046 50 30 BKEARN CCCCCC/C=C\CCCCCCC(C)=O ZINC000100468663 384642970 /nfs/dbraw/zinc/64/29/70/384642970.db2.gz XTOCPBQNSOZWTO-HJWRWDBZSA-N 0 0 238.415 5.443 50 30 BKEARN F[C@@]12CCCCCCCCCCCCC[C@@H]1O2 ZINC000100645859 384649210 /nfs/dbraw/zinc/64/92/10/384649210.db2.gz IYUYTVVAWNCHJW-LSDHHAIUSA-N 0 0 242.378 5.136 50 30 BKEARN CC(C)=CCC/C(C)=C/CCC(=O)/C=C/C(C)C ZINC000100742162 387473150 /nfs/dbraw/zinc/47/31/50/387473150.db2.gz VWZUNTDYSCRWEC-XTQLBDSXSA-N 0 0 248.410 5.241 50 30 BKEARN CCCCCCCCCCCC(CC)CC ZINC000100942075 384365468 /nfs/dbraw/zinc/36/54/68/384365468.db2.gz YBDXTJZLDGDLJX-UHFFFAOYSA-N 0 0 226.448 6.344 50 30 BKEARN CC1(C)CC(=O)/C2=C\CCCCCCCCC[C@@H]21 ZINC000101037398 387298182 /nfs/dbraw/zinc/29/81/82/387298182.db2.gz DVKBGDVRFNGGPC-SZGZABIGSA-N 0 0 248.410 5.053 50 30 BKEARN CC1(C)CC(=O)/C2=C\CCCCCCCCC[C@H]21 ZINC000101037400 167882796 /nfs/dbraw/zinc/88/27/96/167882796.db2.gz DVKBGDVRFNGGPC-QKXCFHHRSA-N 0 0 248.410 5.053 50 30 BKEARN CCCCCCCC(C)(C)c1ccc(O)cc1 ZINC000101317513 384669733 /nfs/dbraw/zinc/66/97/33/384669733.db2.gz LADRADOIHGXFNI-UHFFFAOYSA-N 0 0 234.383 5.030 50 30 BKEARN CCCCCCCCCCCC(O)(CC)CC ZINC000101366170 168649221 /nfs/dbraw/zinc/64/92/21/168649221.db2.gz GFJRUFUABGJGMR-UHFFFAOYSA-N 0 0 242.447 5.458 50 30 BKEARN C=CCOCCCCCCCCCCCC ZINC000101368307 384402012 /nfs/dbraw/zinc/40/20/12/384402012.db2.gz NSRJCKNAJOEJMR-UHFFFAOYSA-N 0 0 226.404 5.110 50 30 BKEARN C=CSCCCCCCCCCC ZINC000103007674 633059659 /nfs/dbraw/zinc/05/96/59/633059659.db2.gz GWMKOAFMMPYTDH-UHFFFAOYSA-N 0 0 200.391 5.004 50 30 BKEARN C=C(C)CCC[C@@H](C)/C=C/C=C/c1ccccc1 ZINC000103210729 187363526 /nfs/dbraw/zinc/36/35/26/187363526.db2.gz LEJSMTBOCQPINL-ODIIFUDGSA-N 0 0 240.390 5.639 50 30 BKEARN CCCCCCCCCC1=C[C@@H]1C(F)(F)F ZINC000103860483 519980116 /nfs/dbraw/zinc/98/01/16/519980116.db2.gz SLCVGALUQPWISE-LBPRGKRZSA-N 0 0 234.305 5.246 50 30 BKEARN CCCCCCCCCC1=C[C@H]1C(F)(F)F ZINC000103860487 519979802 /nfs/dbraw/zinc/97/98/02/519979802.db2.gz SLCVGALUQPWISE-GFCCVEGCSA-N 0 0 234.305 5.246 50 30 BKEARN CCCCCCCC[C@@H](O)CCCCCC ZINC000105406306 487973393 /nfs/dbraw/zinc/97/33/93/487973393.db2.gz DTRBNFACZVMDEJ-HNNXBMFYSA-N 0 0 228.420 5.068 50 30 BKEARN CCCCCCCCCCn1c(C)ccc1C ZINC000124895212 345057112 /nfs/dbraw/zinc/05/71/12/345057112.db2.gz RBXTXXKARAMNLG-UHFFFAOYSA-N 0 0 235.415 5.246 50 30 BKEARN CCCCCCC[PH](=O)CCCCCCC ZINC000150629144 520070636 /nfs/dbraw/zinc/07/06/36/520070636.db2.gz OFWLAAVWTFNBKW-UHFFFAOYSA-N 0 0 246.375 5.487 50 30 BKEARN C=C(C)CCCCCC(=C)C[Si](C)(C)C ZINC000219784801 387912843 /nfs/dbraw/zinc/91/28/43/387912843.db2.gz YGRARURZCIBGSI-UHFFFAOYSA-N 0 0 224.464 5.407 50 30 BKEARN C=C(C)CCC[C@@H](C)/C=C/C=C\c1ccccc1 ZINC000226336313 518588500 /nfs/dbraw/zinc/58/85/00/518588500.db2.gz LEJSMTBOCQPINL-ZEIDBUPWSA-N 0 0 240.390 5.639 50 30 BKEARN CC[C@@H](C)c1ccccc1N=Cc1ccsc1 ZINC000254291657 388635037 /nfs/dbraw/zinc/63/50/37/388635037.db2.gz ZOKIYEDHMZBCSY-GFCCVEGCSA-N 0 0 243.375 5.012 50 30 BKEARN CC[C@H](C)c1ccccc1N=Cc1ccsc1 ZINC000254291662 388634852 /nfs/dbraw/zinc/63/48/52/388634852.db2.gz ZOKIYEDHMZBCSY-LBPRGKRZSA-N 0 0 243.375 5.012 50 30 BKEARN CC[C@@H](C)c1ccccc1N=Cc1cccs1 ZINC000254875091 398325957 /nfs/dbraw/zinc/32/59/57/398325957.db2.gz OXYLWFJELLTQEE-GFCCVEGCSA-N 0 0 243.375 5.012 50 30 BKEARN CC[C@H](C)c1ccccc1N=Cc1cccs1 ZINC000254875093 398325996 /nfs/dbraw/zinc/32/59/96/398325996.db2.gz OXYLWFJELLTQEE-LBPRGKRZSA-N 0 0 243.375 5.012 50 30 BKEARN C=C[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1 ZINC000261507618 388598165 /nfs/dbraw/zinc/59/81/65/388598165.db2.gz KHDBEDDPFRHGCN-GARHLSDISA-N 0 0 234.427 5.585 50 30 BKEARN C=C[C@H]1CC[C@H]([C@H]2CC[C@H](CCCC)CC2)CC1 ZINC000575440933 387137817 /nfs/dbraw/zinc/13/78/17/387137817.db2.gz HNJLLLQZSIESBM-OPMHRUBESA-N 0 0 248.454 5.975 50 30 BKEARN