smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CCCCCSc1ccc2ccccc2c1 ZINC000042199417 342995507 /nfs/dbraw/zinc/99/55/07/342995507.db2.gz KQFXWEWOHYAPQY-UHFFFAOYSA-N 0 0 241.359 4.626 20 30 BJEDRN CC(C)c1ccc(SCCCCC#N)cc1 ZINC000049579596 167611600 /nfs/dbraw/zinc/61/16/00/167611600.db2.gz JXUPVIZLVKYKRX-UHFFFAOYSA-N 0 0 233.380 4.596 20 30 BJEDRN Cc1ccc(C(C)(C)C)cc1SCCCC#N ZINC000057471753 369396492 /nfs/dbraw/zinc/39/64/92/369396492.db2.gz KEAOBPFJUPFSBN-UHFFFAOYSA-N 0 0 247.407 4.688 20 30 BJEDRN CC(C)c1ccccc1OCCCC(C)(C)C#N ZINC000057713509 384746569 /nfs/dbraw/zinc/74/65/69/384746569.db2.gz SAISBWLFMGGLSF-UHFFFAOYSA-N 0 0 245.366 4.519 20 30 BJEDRN CC(C)c1cccc(OCCCC(C)(C)C#N)c1 ZINC000057713513 384746398 /nfs/dbraw/zinc/74/63/98/384746398.db2.gz XIVDWNSTIXQCPS-UHFFFAOYSA-N 0 0 245.366 4.519 20 30 BJEDRN CC(C)c1ccc(OCCCC(C)(C)C#N)cc1 ZINC000057713516 384748864 /nfs/dbraw/zinc/74/88/64/384748864.db2.gz XEBMRZDEZBWMJH-UHFFFAOYSA-N 0 0 245.366 4.519 20 30 BJEDRN CC(C)(C)c1ccc(CSCCCC#N)cc1 ZINC000058263072 384751830 /nfs/dbraw/zinc/75/18/30/384751830.db2.gz KFSZWPFXAISYFX-UHFFFAOYSA-N 0 0 247.407 4.521 20 30 BJEDRN CC(C)c1ccc(NCC(C)(C)CCC#N)cc1 ZINC000080191668 325475694 /nfs/dbraw/zinc/47/56/94/325475694.db2.gz NIBVIKBFNVFECY-UHFFFAOYSA-N 0 0 244.382 4.552 20 30 BJEDRN CC(C)c1cccc(NCC(C)(C)CCC#N)c1 ZINC000080192254 325475697 /nfs/dbraw/zinc/47/56/97/325475697.db2.gz RGFMHCIJUZDJPT-UHFFFAOYSA-N 0 0 244.382 4.552 20 30 BJEDRN CC(C)c1ccc(SCCC(C)(C)C#N)cc1 ZINC000087324208 388517683 /nfs/dbraw/zinc/51/76/83/388517683.db2.gz AMGLFAMIKSSYJR-UHFFFAOYSA-N 0 0 247.407 4.842 20 30 BJEDRN CC(C)c1ccccc1NCCCC(C)(C)C#N ZINC000087597010 256527779 /nfs/dbraw/zinc/52/77/79/256527779.db2.gz ZGTOURBPWCRPPJ-UHFFFAOYSA-N 0 0 244.382 4.552 20 30 BJEDRN CC(C)c1ccc(NCCCC(C)(C)C#N)cc1 ZINC000087597054 256527178 /nfs/dbraw/zinc/52/71/78/256527178.db2.gz DLUDJRFWNKZGOB-UHFFFAOYSA-N 0 0 244.382 4.552 20 30 BJEDRN Cc1ccc(SCCCC(C)(C)C#N)c(C)c1 ZINC000087609096 383853378 /nfs/dbraw/zinc/85/33/78/383853378.db2.gz VZXBHLBIEOKVCH-UHFFFAOYSA-N 0 0 247.407 4.726 20 30 BJEDRN Cc1ccc(SCCCC(C)(C)C#N)cc1C ZINC000087609108 384409223 /nfs/dbraw/zinc/40/92/23/384409223.db2.gz SUAUVGZPBZWTKZ-UHFFFAOYSA-N 0 0 247.407 4.726 20 30 BJEDRN Cc1ccc(C)c(SCCCC(C)(C)C#N)c1 ZINC000087609114 383854240 /nfs/dbraw/zinc/85/42/40/383854240.db2.gz STOSSSDPZNOOEC-UHFFFAOYSA-N 0 0 247.407 4.726 20 30 BJEDRN Cc1ccccc1CSCCCC(C)(C)C#N ZINC000087609155 410088917 /nfs/dbraw/zinc/08/89/17/410088917.db2.gz VQEGBALIDFTFGG-UHFFFAOYSA-N 0 0 247.407 4.558 20 30 BJEDRN Cc1cccc(CSCCCC(C)(C)C#N)c1 ZINC000087609158 410089392 /nfs/dbraw/zinc/08/93/92/410089392.db2.gz YBWSJKJVPTYBFC-UHFFFAOYSA-N 0 0 247.407 4.558 20 30 BJEDRN N#C[C@@H](SC1CCCCC1)C1CCCCC1 ZINC000096604975 387042675 /nfs/dbraw/zinc/04/26/75/387042675.db2.gz MANCMXYJXRKURW-CQSZACIVSA-N 0 0 237.412 4.525 20 30 BJEDRN N#C[C@H](SC1CCCCC1)C1CCCCC1 ZINC000096604977 387041841 /nfs/dbraw/zinc/04/18/41/387041841.db2.gz MANCMXYJXRKURW-AWEZNQCLSA-N 0 0 237.412 4.525 20 30 BJEDRN Cc1ccc(S[C@@H](C#N)C2CCCCC2)cc1 ZINC000096604979 387042045 /nfs/dbraw/zinc/04/20/45/387042045.db2.gz MFBGWXPXRFAOHI-HNNXBMFYSA-N 0 0 245.391 4.560 20 30 BJEDRN Cc1ccc(S[C@H](C#N)C2CCCCC2)cc1 ZINC000096604980 387041573 /nfs/dbraw/zinc/04/15/73/387041573.db2.gz MFBGWXPXRFAOHI-OAHLLOKOSA-N 0 0 245.391 4.560 20 30 BJEDRN Cc1ccccc1S[C@@H](C#N)C1CCCCC1 ZINC000096604998 387042166 /nfs/dbraw/zinc/04/21/66/387042166.db2.gz BYSGTZVIRPBEAR-HNNXBMFYSA-N 0 0 245.391 4.560 20 30 BJEDRN Cc1ccccc1S[C@H](C#N)C1CCCCC1 ZINC000096604999 387041738 /nfs/dbraw/zinc/04/17/38/387041738.db2.gz BYSGTZVIRPBEAR-OAHLLOKOSA-N 0 0 245.391 4.560 20 30 BJEDRN Cc1cccc(S[C@@H](C#N)C2CCCCC2)c1 ZINC000096605002 387041288 /nfs/dbraw/zinc/04/12/88/387041288.db2.gz WTTAPVMWOIEVBC-HNNXBMFYSA-N 0 0 245.391 4.560 20 30 BJEDRN Cc1cccc(S[C@H](C#N)C2CCCCC2)c1 ZINC000096605003 387042272 /nfs/dbraw/zinc/04/22/72/387042272.db2.gz WTTAPVMWOIEVBC-OAHLLOKOSA-N 0 0 245.391 4.560 20 30 BJEDRN CCCCCCCCC(=O)Nc1ccccc1C ZINC000108643897 636116708 /nfs/dbraw/zinc/11/67/08/636116708.db2.gz FJQSTGKAJUAVBB-UHFFFAOYSA-N 0 0 247.382 4.684 20 30 BJEDRN C[C@H](SCCCC(C)(C)C#N)c1ccccc1 ZINC000161105611 323146750 /nfs/dbraw/zinc/14/67/50/323146750.db2.gz WWXSXELSGIMIEQ-ZDUSSCGKSA-N 0 0 247.407 4.811 20 30 BJEDRN C[C@@H](SCCCC(C)(C)C#N)c1ccccc1 ZINC000161105720 323146710 /nfs/dbraw/zinc/14/67/10/323146710.db2.gz WWXSXELSGIMIEQ-CYBMUJFWSA-N 0 0 247.407 4.811 20 30 BJEDRN CC[C@H](SCCCCC#N)c1ccccc1 ZINC000161686458 387256129 /nfs/dbraw/zinc/25/61/29/387256129.db2.gz HRJCDQWNIDQFPR-AWEZNQCLSA-N 0 0 233.380 4.565 20 30 BJEDRN CC[C@@H](SCCCCC#N)c1ccccc1 ZINC000161686586 323557424 /nfs/dbraw/zinc/55/74/24/323557424.db2.gz HRJCDQWNIDQFPR-CQSZACIVSA-N 0 0 233.380 4.565 20 30 BJEDRN C[C@@H](CCC#N)Sc1ccc2ccccc2c1 ZINC000188199828 385665932 /nfs/dbraw/zinc/66/59/32/385665932.db2.gz KBRWEZMGBUNQHD-LBPRGKRZSA-N 0 0 241.359 4.624 20 30 BJEDRN C[C@H](CCC#N)Sc1ccc2ccccc2c1 ZINC000188199853 259403026 /nfs/dbraw/zinc/40/30/26/259403026.db2.gz KBRWEZMGBUNQHD-GFCCVEGCSA-N 0 0 241.359 4.624 20 30 BJEDRN CCCCCCCCCSC1=NCCS1 ZINC000196599692 644418343 /nfs/dbraw/zinc/41/83/43/644418343.db2.gz KWIORHUKPHLPGO-UHFFFAOYSA-N 0 0 245.457 4.573 20 30 BJEDRN CC(C)(C#N)CCCCSC1CCCCC1 ZINC000232523247 388851948 /nfs/dbraw/zinc/85/19/48/388851948.db2.gz UJBMDKUYOJONEW-UHFFFAOYSA-N 0 0 239.428 4.772 20 30 BJEDRN CC(C)(C#N)CCCCSCC1CCCC1 ZINC000232523359 388851870 /nfs/dbraw/zinc/85/18/70/388851870.db2.gz BHSDDJOEJYHUGJ-UHFFFAOYSA-N 0 0 239.428 4.630 20 30 BJEDRN CC(C)(C#N)CCCCSCc1ccccc1 ZINC000232523717 259655083 /nfs/dbraw/zinc/65/50/83/259655083.db2.gz GMTATDPKDQGKJT-UHFFFAOYSA-N 0 0 247.407 4.640 20 30 BJEDRN CC(C)(C#N)CCCCSc1cccs1 ZINC000232524838 259654886 /nfs/dbraw/zinc/65/48/86/259654886.db2.gz QQPOWNMTYVYHHJ-UHFFFAOYSA-N 0 0 239.409 4.560 20 30 BJEDRN CCCCCSCCCCC(C)(C)C#N ZINC000233033317 259659517 /nfs/dbraw/zinc/65/95/17/259659517.db2.gz QMMFBPCEEMRKGU-UHFFFAOYSA-N 0 0 227.417 4.630 20 30 BJEDRN Cc1ccccc1SCCCCC(C)(C)C#N ZINC000235788828 388375141 /nfs/dbraw/zinc/37/51/41/388375141.db2.gz PJCHFALWQUWOCE-UHFFFAOYSA-N 0 0 247.407 4.807 20 30 BJEDRN Cc1cccc(SCCCCC(C)(C)C#N)c1 ZINC000235801145 411231170 /nfs/dbraw/zinc/23/11/70/411231170.db2.gz IECAUXBIZNHJTO-UHFFFAOYSA-N 0 0 247.407 4.807 20 30 BJEDRN C=CCCSc1ccc2ccccc2c1 ZINC000303827716 369438945 /nfs/dbraw/zinc/43/89/45/369438945.db2.gz QGZOQZJSRCVJKA-UHFFFAOYSA-N 0 0 214.333 4.508 20 30 BJEDRN C=CCCCSCc1ccc(Cl)s1 ZINC000308156919 642451865 /nfs/dbraw/zinc/45/18/65/642451865.db2.gz BJOYWVFKPKRGHH-UHFFFAOYSA-N 0 0 232.801 4.601 20 30 BJEDRN C=C(C)CCS[C@@H](C)c1cccs1 ZINC000308306442 631279402 /nfs/dbraw/zinc/27/94/02/631279402.db2.gz OSQFDUMVFGCESQ-JTQLQIEISA-N 0 0 212.383 4.509 20 30 BJEDRN C=C(C)CCS[C@H](C)c1cccs1 ZINC000308306444 631280067 /nfs/dbraw/zinc/28/00/67/631280067.db2.gz OSQFDUMVFGCESQ-SNVBAGLBSA-N 0 0 212.383 4.509 20 30 BJEDRN C=CCCCS[C@@H](C)c1cccs1 ZINC000308322607 631291287 /nfs/dbraw/zinc/29/12/87/631291287.db2.gz ZOMHCBCGKJKSEY-JTQLQIEISA-N 0 0 212.383 4.509 20 30 BJEDRN C=CCCCS[C@H](C)c1cccs1 ZINC000308322608 631290803 /nfs/dbraw/zinc/29/08/03/631290803.db2.gz ZOMHCBCGKJKSEY-SNVBAGLBSA-N 0 0 212.383 4.509 20 30 BJEDRN C=C(C)CCNc1cccc(C(F)F)c1Cl ZINC000309608014 384168568 /nfs/dbraw/zinc/16/85/68/384168568.db2.gz LUGLSCFSMBLPCA-UHFFFAOYSA-N 0 0 245.700 4.656 20 30 BJEDRN C=CCCCNc1cccc(C(F)F)c1Cl ZINC000390798941 635261019 /nfs/dbraw/zinc/26/10/19/635261019.db2.gz VVZXWNSWLQTNJY-UHFFFAOYSA-N 0 0 245.700 4.656 20 30 BJEDRN CC[C@@H](S[C@@H](C)CCC#N)c1ccccc1 ZINC000413003340 191336625 /nfs/dbraw/zinc/33/66/25/191336625.db2.gz WQXXFXHQEGHOPB-GXTWGEPZSA-N 0 0 233.380 4.563 20 30 BJEDRN CC[C@H](S[C@@H](C)CCC#N)c1ccccc1 ZINC000413003346 191336612 /nfs/dbraw/zinc/33/66/12/191336612.db2.gz WQXXFXHQEGHOPB-JSGCOSHPSA-N 0 0 233.380 4.563 20 30 BJEDRN CC[C@H](S[C@H](C)CCC#N)c1ccccc1 ZINC000413003347 191337034 /nfs/dbraw/zinc/33/70/34/191337034.db2.gz WQXXFXHQEGHOPB-OCCSQVGLSA-N 0 0 233.380 4.563 20 30 BJEDRN CC[C@@H](S[C@H](C)CCC#N)c1ccccc1 ZINC000413003348 191337024 /nfs/dbraw/zinc/33/70/24/191337024.db2.gz WQXXFXHQEGHOPB-TZMCWYRMSA-N 0 0 233.380 4.563 20 30 BJEDRN C[C@@H](SCCC#N)c1ccc2ccccc2c1 ZINC000413010651 191339490 /nfs/dbraw/zinc/33/94/90/191339490.db2.gz HEEFPPYYAPLCSM-GFCCVEGCSA-N 0 0 241.359 4.548 20 30 BJEDRN C[C@H](SCCC#N)c1ccc2ccccc2c1 ZINC000413010657 191339585 /nfs/dbraw/zinc/33/95/85/191339585.db2.gz HEEFPPYYAPLCSM-LBPRGKRZSA-N 0 0 241.359 4.548 20 30 BJEDRN CC(C)c1ccc([C@@H](C)SCCC#N)cc1 ZINC000413010864 191339436 /nfs/dbraw/zinc/33/94/36/191339436.db2.gz IBGLVWSZIHQASG-GFCCVEGCSA-N 0 0 233.380 4.518 20 30 BJEDRN CC(C)c1ccc([C@H](C)SCCC#N)cc1 ZINC000413010866 191340045 /nfs/dbraw/zinc/34/00/45/191340045.db2.gz IBGLVWSZIHQASG-LBPRGKRZSA-N 0 0 233.380 4.518 20 30 BJEDRN N#CCCCCSCC/C=C/c1ccccc1 ZINC000419589502 192142759 /nfs/dbraw/zinc/14/27/59/192142759.db2.gz SFQWKWNRUNLCBA-VZUCSPMQSA-N 0 0 245.391 4.517 20 30 BJEDRN N#CCCCCSCC/C=C\c1ccccc1 ZINC000419589503 192143211 /nfs/dbraw/zinc/14/32/11/192143211.db2.gz SFQWKWNRUNLCBA-WZUFQYTHSA-N 0 0 245.391 4.517 20 30 BJEDRN CC(C)(C#N)CCCSCC1=CCCCC1 ZINC000419600556 192142799 /nfs/dbraw/zinc/14/27/99/192142799.db2.gz VUVMOILRCAXBDW-UHFFFAOYSA-N 0 0 237.412 4.550 20 30 BJEDRN CC(C)c1ccc(S[C@H]2CC[C@@H](C#N)C2)cc1 ZINC000430137593 201147269 /nfs/dbraw/zinc/14/72/69/201147269.db2.gz WJFMNRCDGPOLAL-DOMZBBRYSA-N 0 0 245.391 4.594 20 30 BJEDRN CC(C)c1ccc(S[C@@H]2CC[C@@H](C#N)C2)cc1 ZINC000430137597 201146072 /nfs/dbraw/zinc/14/60/72/201146072.db2.gz WJFMNRCDGPOLAL-IUODEOHRSA-N 0 0 245.391 4.594 20 30 BJEDRN CC(C)c1ccc(S[C@@H]2CC[C@H](C#N)C2)cc1 ZINC000430137598 201147716 /nfs/dbraw/zinc/14/77/16/201147716.db2.gz WJFMNRCDGPOLAL-SWLSCSKDSA-N 0 0 245.391 4.594 20 30 BJEDRN CC(C)c1ccc(S[C@H]2CC[C@H](C#N)C2)cc1 ZINC000430137599 201146359 /nfs/dbraw/zinc/14/63/59/201146359.db2.gz WJFMNRCDGPOLAL-WFASDCNBSA-N 0 0 245.391 4.594 20 30 BJEDRN CC(C)(C)CCSCCCCC(C)(C)C#N ZINC000435879413 201291660 /nfs/dbraw/zinc/29/16/60/201291660.db2.gz CKZASAXZMPKERI-UHFFFAOYSA-N 0 0 241.444 4.876 20 30 BJEDRN CC/C=C/CCSCCCCC(C)(C)C#N ZINC000435896357 201296753 /nfs/dbraw/zinc/29/67/53/201296753.db2.gz DMQFKTKLOJPMBQ-AATRIKPKSA-N 0 0 239.428 4.796 20 30 BJEDRN CC/C=C\CCSCCCCC(C)(C)C#N ZINC000435896358 201294542 /nfs/dbraw/zinc/29/45/42/201294542.db2.gz DMQFKTKLOJPMBQ-WAYWQWQTSA-N 0 0 239.428 4.796 20 30 BJEDRN CCC(CC)SCCCCC(C)(C)C#N ZINC000436190202 201312743 /nfs/dbraw/zinc/31/27/43/201312743.db2.gz ZHDILIDVNLVBMP-UHFFFAOYSA-N 0 0 227.417 4.628 20 30 BJEDRN C=CCC[C@@H](C)Nc1cccc(C(C)(F)F)c1 ZINC000437033471 206069213 /nfs/dbraw/zinc/06/92/13/206069213.db2.gz ODOASEUHMPVXDB-LLVKDONJSA-N 0 0 239.309 4.565 20 30 BJEDRN C=CCC[C@H](C)Nc1cccc(C(C)(F)F)c1 ZINC000437033476 206069134 /nfs/dbraw/zinc/06/91/34/206069134.db2.gz ODOASEUHMPVXDB-NSHDSACASA-N 0 0 239.309 4.565 20 30 BJEDRN C=CCCCCCNc1cccc([C@H](C)OC)c1 ZINC000447404559 388070690 /nfs/dbraw/zinc/07/06/90/388070690.db2.gz KMHWVJMAZSIEAY-AWEZNQCLSA-N 0 0 247.382 4.552 20 30 BJEDRN C=CCCCCCNc1cccc([C@@H](C)OC)c1 ZINC000447404560 388070882 /nfs/dbraw/zinc/07/08/82/388070882.db2.gz KMHWVJMAZSIEAY-CQSZACIVSA-N 0 0 247.382 4.552 20 30 BJEDRN CC[C@H](S[C@@H]1CC[C@H](C#N)C1)c1ccccc1 ZINC000450865758 202294043 /nfs/dbraw/zinc/29/40/43/202294043.db2.gz JKJUETRCXVNNQF-CFVMTHIKSA-N 0 0 245.391 4.563 20 30 BJEDRN CC[C@H](S[C@H]1CC[C@H](C#N)C1)c1ccccc1 ZINC000450865760 202293937 /nfs/dbraw/zinc/29/39/37/202293937.db2.gz JKJUETRCXVNNQF-QEJZJMRPSA-N 0 0 245.391 4.563 20 30 BJEDRN CC[C@H](S[C@H]1CC[C@@H](C#N)C1)c1ccccc1 ZINC000450865761 202293964 /nfs/dbraw/zinc/29/39/64/202293964.db2.gz JKJUETRCXVNNQF-SNPRPXQTSA-N 0 0 245.391 4.563 20 30 BJEDRN CC[C@H](S[C@@H]1CC[C@@H](C#N)C1)c1ccccc1 ZINC000450865763 202293652 /nfs/dbraw/zinc/29/36/52/202293652.db2.gz JKJUETRCXVNNQF-YUELXQCFSA-N 0 0 245.391 4.563 20 30 BJEDRN CC[C@H](SCC1(C#N)CCC1)c1ccccc1 ZINC000450879021 202295692 /nfs/dbraw/zinc/29/56/92/202295692.db2.gz ZACFSTHMGJRMGY-AWEZNQCLSA-N 0 0 245.391 4.565 20 30 BJEDRN CC[C@@H](SCC1(C#N)CCC1)c1ccccc1 ZINC000450879022 202294757 /nfs/dbraw/zinc/29/47/57/202294757.db2.gz ZACFSTHMGJRMGY-CQSZACIVSA-N 0 0 245.391 4.565 20 30 BJEDRN C=CCCNc1cccc(CSC(C)C)c1C ZINC000462182940 388264293 /nfs/dbraw/zinc/26/42/93/388264293.db2.gz AQDTYOHVSJJBRW-UHFFFAOYSA-N 0 0 249.423 4.625 20 30 BJEDRN CCCC(CCC)SCCC(C)(C)C#N ZINC000463269856 361983280 /nfs/dbraw/zinc/98/32/80/361983280.db2.gz ZLYOLLBFIKEZPD-UHFFFAOYSA-N 0 0 227.417 4.628 20 30 BJEDRN CC(C)(C#N)CCSC1CCC(C)(C)CC1 ZINC000468409966 527471252 /nfs/dbraw/zinc/47/12/52/527471252.db2.gz AZIIPJFIIRLIDH-UHFFFAOYSA-N 0 0 239.428 4.628 20 30 BJEDRN CC(C)c1ccc(S[C@H](C)CCC#N)cc1 ZINC000470449028 528127763 /nfs/dbraw/zinc/12/77/63/528127763.db2.gz CNZDPXCMFMCUFF-GFCCVEGCSA-N 0 0 233.380 4.594 20 30 BJEDRN CC(C)c1ccc(S[C@@H](C)CCC#N)cc1 ZINC000470449029 528127680 /nfs/dbraw/zinc/12/76/80/528127680.db2.gz CNZDPXCMFMCUFF-LBPRGKRZSA-N 0 0 233.380 4.594 20 30 BJEDRN CC(C)(C#N)CCCSCC1CCCCC1 ZINC000476460892 527465307 /nfs/dbraw/zinc/46/53/07/527465307.db2.gz OTZQBTYJWNEGMN-UHFFFAOYSA-N 0 0 239.428 4.630 20 30 BJEDRN CCC[C@@H](CC)SCCCC(C)(C)C#N ZINC000477032513 528925544 /nfs/dbraw/zinc/92/55/44/528925544.db2.gz CBKWPESYOGLTMC-GFCCVEGCSA-N 0 0 227.417 4.628 20 30 BJEDRN CCC[C@H](CC)SCCCC(C)(C)C#N ZINC000477032532 528109253 /nfs/dbraw/zinc/10/92/53/528109253.db2.gz CBKWPESYOGLTMC-LBPRGKRZSA-N 0 0 227.417 4.628 20 30 BJEDRN CC(C)c1ccc([C@@H](C)SCCCC#N)cc1 ZINC000479545766 528130268 /nfs/dbraw/zinc/13/02/68/528130268.db2.gz QQBGRDQFXZCSPM-CYBMUJFWSA-N 0 0 247.407 4.908 20 30 BJEDRN CC(C)c1ccc([C@H](C)SCCCC#N)cc1 ZINC000479545767 528141674 /nfs/dbraw/zinc/14/16/74/528141674.db2.gz QQBGRDQFXZCSPM-ZDUSSCGKSA-N 0 0 247.407 4.908 20 30 BJEDRN CCCC[C@@H](CC)CSCCCCC#N ZINC000480361633 528780860 /nfs/dbraw/zinc/78/08/60/528780860.db2.gz HPQLJBUUWQYBNT-CYBMUJFWSA-N 0 0 227.417 4.630 20 30 BJEDRN CCCC[C@H](CC)CSCCCCC#N ZINC000480361642 528914049 /nfs/dbraw/zinc/91/40/49/528914049.db2.gz HPQLJBUUWQYBNT-ZDUSSCGKSA-N 0 0 227.417 4.630 20 30 BJEDRN CCC(C)(C)CCSCCCC(C)(C)C#N ZINC000480402286 528505498 /nfs/dbraw/zinc/50/54/98/528505498.db2.gz NXDNKMBAJCNDEQ-UHFFFAOYSA-N 0 0 241.444 4.876 20 30 BJEDRN CCCc1ccc(CSCCCCC#N)cc1 ZINC000481901190 528622222 /nfs/dbraw/zinc/62/22/22/528622222.db2.gz QCMZOYULDJHUCE-UHFFFAOYSA-N 0 0 247.407 4.566 20 30 BJEDRN C=CCCCCCSCCCC(C)(C)C#N ZINC000485576002 527137600 /nfs/dbraw/zinc/13/76/00/527137600.db2.gz JYOMUCWLNVVLDG-UHFFFAOYSA-N 0 0 239.428 4.796 20 30 BJEDRN C=CCCCCCS[C@H](C)c1ncc(C)o1 ZINC000485582205 527138226 /nfs/dbraw/zinc/13/82/26/527138226.db2.gz JOQVEPIXVYYZSR-GFCCVEGCSA-N 0 0 239.384 4.524 20 30 BJEDRN C=CCCCCCS[C@@H](C)c1ncc(C)o1 ZINC000485582206 527137978 /nfs/dbraw/zinc/13/79/78/527137978.db2.gz JOQVEPIXVYYZSR-LBPRGKRZSA-N 0 0 239.384 4.524 20 30 BJEDRN C=C(C)CCS[C@H](C)c1nc2ccccc2o1 ZINC000507084196 526463476 /nfs/dbraw/zinc/46/34/76/526463476.db2.gz XRSVVQZVKJVYPJ-LLVKDONJSA-N 0 0 247.363 4.588 20 30 BJEDRN C=C(C)CCS[C@@H](C)c1nc2ccccc2o1 ZINC000507084197 526462779 /nfs/dbraw/zinc/46/27/79/526462779.db2.gz XRSVVQZVKJVYPJ-NSHDSACASA-N 0 0 247.363 4.588 20 30 BJEDRN CC(C)C[C@@H](C)CSCCCC(C)(C)C#N ZINC000512819058 528254081 /nfs/dbraw/zinc/25/40/81/528254081.db2.gz BUNZPHPKTZXVKV-CYBMUJFWSA-N 0 0 241.444 4.732 20 30 BJEDRN CC(C)C[C@H](C)CSCCCC(C)(C)C#N ZINC000512819059 528462969 /nfs/dbraw/zinc/46/29/69/528462969.db2.gz BUNZPHPKTZXVKV-ZDUSSCGKSA-N 0 0 241.444 4.732 20 30 BJEDRN C[C@@H](SC1CCCCC1)c1ccc(C#N)cc1 ZINC000522822574 388676212 /nfs/dbraw/zinc/67/62/12/388676212.db2.gz FYIZXJREUGMTHE-GFCCVEGCSA-N 0 0 245.391 4.685 20 30 BJEDRN C[C@H](SC1CCCCC1)c1ccc(C#N)cc1 ZINC000522822575 388675931 /nfs/dbraw/zinc/67/59/31/388675931.db2.gz FYIZXJREUGMTHE-LBPRGKRZSA-N 0 0 245.391 4.685 20 30 BJEDRN 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