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)C[C@H](Nc1ccc(C)cc1)c1ccco1 ZINC000000355857 188156225 /nfs/dbraw/zinc/15/62/25/188156225.db2.gz TXHVRJWPORGKPC-HNNXBMFYSA-N 0 0 241.334 4.707 40 30 BJEBRN C=C(C)C[C@@H](Nc1ccc(C)cc1)c1ccco1 ZINC000000355859 345429862 /nfs/dbraw/zinc/42/98/62/345429862.db2.gz TXHVRJWPORGKPC-OAHLLOKOSA-N 0 0 241.334 4.707 40 30 BJEBRN Cc1c(Cl)cccc1/N=C/c1ccc(F)cc1 ZINC000000524263 342689399 /nfs/dbraw/zinc/68/93/99/342689399.db2.gz VFRXABLEAWBPNG-RQZCQDPDSA-N 0 0 247.700 4.538 40 30 BJEBRN C=C1CCC=C(C)CC[C@H]2[C@@H]1CC2(C)C ZINC000001081208 351004633 /nfs/dbraw/zinc/00/46/33/351004633.db2.gz NPNUFJAVOOONJE-KGLIPLIRSA-N 0 0 204.357 4.725 40 30 BJEBRN C=C1CCC=C(C)CC[C@@H]2[C@H]1CC2(C)C ZINC000001081210 350359556 /nfs/dbraw/zinc/35/95/56/350359556.db2.gz NPNUFJAVOOONJE-UONOGXRCSA-N 0 0 204.357 4.725 40 30 in-vitro BJEBRN C=C(C)[C@]12C[C@]3(C)CC[C@H]1[C@]3(C)CCC2 ZINC000001081291 359626201 /nfs/dbraw/zinc/62/62/01/359626201.db2.gz MTBNHGFRLZSOTC-AJNGGQMLSA-N 0 0 204.357 4.559 40 30 BJEBRN C=C[C@](C)(O)CCCCCCCCCCC ZINC000001561978 342703133 /nfs/dbraw/zinc/70/31/33/342703133.db2.gz MKHFYXLTDUHRKB-HNNXBMFYSA-N 0 0 226.404 4.844 40 30 BJEBRN CCCCCCC/N=N/NC[C@H](C)[C@@H](C)CC ZINC000001564098 342703052 /nfs/dbraw/zinc/70/30/52/342703052.db2.gz RECUUJGILCUAKU-KBPBESRZSA-N 0 0 241.423 4.596 40 30 BJEBRN CCCCCCCCCC[N+]1([O-])CCCCC1 ZINC000001565874 383905592 /nfs/dbraw/zinc/90/55/92/383905592.db2.gz BPFOQVIYHIFVRD-UHFFFAOYSA-N 0 0 241.419 4.626 40 30 BJEBRN CCCCCCCCC[N+]1([O-])CCCCCC1 ZINC000001565884 342703160 /nfs/dbraw/zinc/70/31/60/342703160.db2.gz BFDSRQBGHAQTFO-UHFFFAOYSA-N 0 0 241.419 4.626 40 30 BJEBRN CCCCCCCCCCC[C@H](C)[N+](C)(C)[O-] ZINC000001565886 168650423 /nfs/dbraw/zinc/65/04/23/168650423.db2.gz LSTLKVDCBYTHPD-HNNXBMFYSA-N 0 0 243.435 4.870 40 30 BJEBRN CCCCCCC(=O)/C=C/c1ccc(C)cc1 ZINC000001573421 383904242 /nfs/dbraw/zinc/90/42/42/383904242.db2.gz FLMJDUYCDIFSJW-OUKQBFOZSA-N 0 0 230.351 4.548 40 30 BJEBRN CCCCCCCCCOC(=O)c1ccccc1 ZINC000001584026 352214751 /nfs/dbraw/zinc/21/47/51/352214751.db2.gz VUHMHACHBVTPMF-UHFFFAOYSA-N 0 0 248.366 4.594 40 30 BJEBRN CCCCCCCC[C@H]1O[C@@H](C)CC(C)(C)O1 ZINC000001584068 168655121 /nfs/dbraw/zinc/65/51/21/168655121.db2.gz GYOVKTWOJRRTOL-KBPBESRZSA-N 0 0 242.403 4.667 40 30 BJEBRN CCCCCCCC[C@H]1O[C@H](C)CC(C)(C)O1 ZINC000001584070 397917775 /nfs/dbraw/zinc/91/77/75/397917775.db2.gz GYOVKTWOJRRTOL-KGLIPLIRSA-N 0 0 242.403 4.667 40 30 BJEBRN O=C1C=C2CCCCCCCCCC[C@H]2CC1 ZINC000001584176 397917798 /nfs/dbraw/zinc/91/77/98/397917798.db2.gz OBRHPKKTTCLTFD-AWEZNQCLSA-N 0 0 234.383 4.807 40 30 BJEBRN C=C(CC(Cl)(Cl)Cl)c1ccc(C)cc1 ZINC000001584797 355906890 /nfs/dbraw/zinc/90/68/90/355906890.db2.gz CNXQYNXHXPOSCT-UHFFFAOYSA-N 0 0 249.568 4.769 40 30 BJEBRN CCCCCCCC[C@H]1C[C@@H](C)CCC1=O ZINC000001589892 346450907 /nfs/dbraw/zinc/45/09/07/346450907.db2.gz OABGKJFUCNRUDG-KBPBESRZSA-N 0 0 224.388 4.742 40 30 BJEBRN CCCCCCCC[C@H]1C[C@H](C)CCC1=O ZINC000001589894 346450572 /nfs/dbraw/zinc/45/05/72/346450572.db2.gz OABGKJFUCNRUDG-KGLIPLIRSA-N 0 0 224.388 4.742 40 30 BJEBRN CCCCCCCC[C@@H]1C[C@H](C)CCC1=O ZINC000001589895 346450688 /nfs/dbraw/zinc/45/06/88/346450688.db2.gz OABGKJFUCNRUDG-ZIAGYGMSSA-N 0 0 224.388 4.742 40 30 BJEBRN CCCCN=C=C(c1ccccc1)c1ccccc1 ZINC000001590086 383910145 /nfs/dbraw/zinc/91/01/45/383910145.db2.gz BEKHBXDVWULZSL-UHFFFAOYSA-N 0 0 249.357 4.588 40 30 BJEBRN CCCCCCCCCC[C@H]1OCC[C@@H](C)O1 ZINC000001590092 383909575 /nfs/dbraw/zinc/90/95/75/383909575.db2.gz SVSNSKBPUUAOFQ-CABCVRRESA-N 0 0 242.403 4.669 40 30 BJEBRN CCCCCCCCCC[C@H]1OCC[C@H](C)O1 ZINC000001590094 383909495 /nfs/dbraw/zinc/90/94/95/383909495.db2.gz SVSNSKBPUUAOFQ-GJZGRUSLSA-N 0 0 242.403 4.669 40 30 BJEBRN CCCCCCCS(=O)CCCCCCC ZINC000001593347 342704910 /nfs/dbraw/zinc/70/49/10/342704910.db2.gz UVMACQYJONOGQU-UHFFFAOYSA-N 0 0 246.460 4.676 40 30 BJEBRN CCCCCCCCCCC1O[C@H](C)[C@H](C)O1 ZINC000001595735 342705044 /nfs/dbraw/zinc/70/50/44/342705044.db2.gz MEHQMFPAEQUOLK-YIONKMFJSA-N 0 0 242.403 4.667 40 30 BJEBRN CCCCCCCCCCC1O[C@@H](C)[C@H](C)O1 ZINC000001595736 342705038 /nfs/dbraw/zinc/70/50/38/342705038.db2.gz MEHQMFPAEQUOLK-KBPBESRZSA-N 0 0 242.403 4.667 40 30 BJEBRN CCCCCCCCCCC1O[C@H](C)[C@@H](C)O1 ZINC000001595737 342705211 /nfs/dbraw/zinc/70/52/11/342705211.db2.gz MEHQMFPAEQUOLK-ZIAGYGMSSA-N 0 0 242.403 4.667 40 30 BJEBRN CCCCCCCCCCCC1=NC[C@H](C)O1 ZINC000001600163 342705156 /nfs/dbraw/zinc/70/51/56/342705156.db2.gz LBGJZTWGFPNNRZ-AWEZNQCLSA-N 0 0 239.403 4.725 40 30 BJEBRN CCCCCCCCCC(OCC)OCC ZINC000001600489 386431272 /nfs/dbraw/zinc/43/12/72/386431272.db2.gz GDDPLWAEEWIQKZ-UHFFFAOYSA-N 0 0 230.392 4.526 40 30 BJEBRN CCCCCCCCCCCOC(=O)C(C)C ZINC000001602781 342705549 /nfs/dbraw/zinc/70/55/49/342705549.db2.gz ZINZKLWPDCKZJA-UHFFFAOYSA-N 0 0 242.403 4.716 40 30 BJEBRN CCCCCCCCCCC(=O)CCC ZINC000001606025 342705541 /nfs/dbraw/zinc/70/55/41/342705541.db2.gz OWIOJZLDFONFSU-UHFFFAOYSA-N 0 0 212.377 4.886 40 30 BJEBRN CCCCCCCCCC(=O)CCCC ZINC000001606037 383911948 /nfs/dbraw/zinc/91/19/48/383911948.db2.gz HLZRTHFXZSWIBW-UHFFFAOYSA-N 0 0 212.377 4.886 40 30 BJEBRN CCCCCCCC[C@@H](O)CCCCC ZINC000001606040 342705366 /nfs/dbraw/zinc/70/53/66/342705366.db2.gz KATMMOGJSFLTOP-AWEZNQCLSA-N 0 0 214.393 4.678 40 30 BJEBRN CCCCCCCC(=O)O[C@H](CC)CCCC ZINC000001608738 342705624 /nfs/dbraw/zinc/70/56/24/342705624.db2.gz XIWKFLBGDLYRDD-CQSZACIVSA-N 0 0 242.403 4.859 40 30 BJEBRN CCCCCCCCc1ccc(O)c(Cl)c1 ZINC000001621145 187926183 /nfs/dbraw/zinc/92/61/83/187926183.db2.gz WLHBVLZZOJGNGQ-UHFFFAOYSA-N 0 0 240.774 4.949 40 30 BJEBRN N#CCc1ccccc1-c1cccc2ccccc21 ZINC000001632849 187584090 /nfs/dbraw/zinc/58/40/90/187584090.db2.gz IUXMPBXESMVYJQ-UHFFFAOYSA-N 0 0 243.309 4.573 40 30 BJEBRN CCCCCCCC(=O)Nc1ccc(CC)cc1 ZINC000001640157 168647503 /nfs/dbraw/zinc/64/75/03/168647503.db2.gz JGHIMFOVNYEMEP-UHFFFAOYSA-N 0 0 247.382 4.548 40 30 BJEBRN CC(C)=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 ZINC000001653031 342707110 /nfs/dbraw/zinc/70/71/10/342707110.db2.gz YEAYMYQESISKPS-UHFFFAOYSA-N 0 0 246.394 4.851 40 30 BJEBRN CCCCCCCCOC(=O)c1cccc(C)c1 ZINC000001670477 136207280 /nfs/dbraw/zinc/20/72/80/136207280.db2.gz HGEOTNHWCJQOTI-UHFFFAOYSA-N 0 0 248.366 4.512 40 30 BJEBRN CCCCC(C#N)(CCCC)c1ccccc1 ZINC000001671391 342707820 /nfs/dbraw/zinc/70/78/20/342707820.db2.gz IMVBGNMUQYBSGF-UHFFFAOYSA-N 0 0 229.367 4.828 40 30 BJEBRN CCCCCCCC[C@H]1OCC(C)(C)[C@@H](C)O1 ZINC000001672387 342708012 /nfs/dbraw/zinc/70/80/12/342708012.db2.gz UMYOYJPAKYRUOV-KGLIPLIRSA-N 0 0 242.403 4.525 40 30 BJEBRN CCCCCCCC[C@H]1OCC(C)(C)[C@H](C)O1 ZINC000001672389 342707940 /nfs/dbraw/zinc/70/79/40/342707940.db2.gz UMYOYJPAKYRUOV-KBPBESRZSA-N 0 0 242.403 4.525 40 30 BJEBRN CCCCCCCCC1OCC(C)(CC)CO1 ZINC000001675381 342708157 /nfs/dbraw/zinc/70/81/57/342708157.db2.gz MGTWNQBWVUQSDF-UHFFFAOYSA-N 0 0 242.403 4.526 40 30 BJEBRN CCCCCCCCC[C@@]1(C)OCC[C@@H](C)O1 ZINC000001678016 342708610 /nfs/dbraw/zinc/70/86/10/342708610.db2.gz GOUPVKANVHSTLR-CABCVRRESA-N 0 0 242.403 4.669 40 30 BJEBRN CCCCCCCCC[C@]1(C)OCC[C@@H](C)O1 ZINC000001678017 168651649 /nfs/dbraw/zinc/65/16/49/168651649.db2.gz GOUPVKANVHSTLR-HUUCEWRRSA-N 0 0 242.403 4.669 40 30 BJEBRN CCCCCCCCC[C@]1(C)OCC[C@H](C)O1 ZINC000001678019 168650926 /nfs/dbraw/zinc/65/09/26/168650926.db2.gz GOUPVKANVHSTLR-LSDHHAIUSA-N 0 0 242.403 4.669 40 30 BJEBRN CCCCCCCCCCC[C@H]1OC[C@@H](C)O1 ZINC000001679861 534983072 /nfs/dbraw/zinc/98/30/72/534983072.db2.gz JFXUQHNNZUFXLD-CABCVRRESA-N 0 0 242.403 4.669 40 30 BJEBRN CCCCCCCCCCC[C@@H]1OC[C@@H](C)O1 ZINC000001679862 534983907 /nfs/dbraw/zinc/98/39/07/534983907.db2.gz JFXUQHNNZUFXLD-HUUCEWRRSA-N 0 0 242.403 4.669 40 30 BJEBRN CCCCCCCCCCC[C@H]1OC[C@H](C)O1 ZINC000001679863 534983310 /nfs/dbraw/zinc/98/33/10/534983310.db2.gz JFXUQHNNZUFXLD-GJZGRUSLSA-N 0 0 242.403 4.669 40 30 BJEBRN CCCCCCCCCCC[C@@H]1OC[C@H](C)O1 ZINC000001679864 534983690 /nfs/dbraw/zinc/98/36/90/534983690.db2.gz JFXUQHNNZUFXLD-LSDHHAIUSA-N 0 0 242.403 4.669 40 30 BJEBRN CCCCCCCCS[C@H](C)CC ZINC000001682317 368681482 /nfs/dbraw/zinc/68/14/82/368681482.db2.gz WNRBAEDDPLHDGZ-GFCCVEGCSA-N 0 0 202.407 4.879 40 30 BJEBRN CCCCCCCCSC(C)(C)C ZINC000001682318 342708669 /nfs/dbraw/zinc/70/86/69/342708669.db2.gz MNLAIIIKXCPPDU-UHFFFAOYSA-N 0 0 202.407 4.879 40 30 BJEBRN CCCCCCCCCC[C@](C)(O)CC ZINC000001685633 346464128 /nfs/dbraw/zinc/46/41/28/346464128.db2.gz KPNPVQMWGFMMJE-CQSZACIVSA-N 0 0 214.393 4.678 40 30 BJEBRN CCCCCCCCOc1ccc(C)cc1 ZINC000001692759 534986107 /nfs/dbraw/zinc/98/61/07/534986107.db2.gz BYCXSXPCTRWKRR-UHFFFAOYSA-N 0 0 220.356 4.734 40 30 BJEBRN CCCCCCCCC(=O)OC1CCCCC1 ZINC000001696923 136207302 /nfs/dbraw/zinc/20/73/02/136207302.db2.gz ZXGCFXPVWOGXMA-UHFFFAOYSA-N 0 0 240.387 4.613 40 30 BJEBRN CCCCCCCCCCCCOCC ZINC000001697133 187245304 /nfs/dbraw/zinc/24/53/04/187245304.db2.gz HAOXTAJLDMZCQJ-UHFFFAOYSA-N 0 0 214.393 4.944 40 30 BJEBRN CCC[C@@](C#N)(c1ccccc1)C1CCCCC1 ZINC000001716784 383928997 /nfs/dbraw/zinc/92/89/97/383928997.db2.gz QBIUZZGKYDZWCK-QGZVFWFLSA-N 0 0 241.378 4.828 40 30 BJEBRN CCC[C@@](C#N)(c1ccccc1)C1=CCCCC1 ZINC000001716786 342711011 /nfs/dbraw/zinc/71/10/11/342711011.db2.gz IIUAGEDXDIXUEX-QGZVFWFLSA-N 0 0 239.362 4.748 40 30 BJEBRN CCCCCCCC1(C#N)CCCCC1 ZINC000001719272 346470996 /nfs/dbraw/zinc/47/09/96/346470996.db2.gz BQYBNILUHIZUAW-UHFFFAOYSA-N 0 0 207.361 4.821 40 30 BJEBRN CCCCCCCC(=O)/C=C/c1ccc(C)cc1 ZINC000001726431 342711392 /nfs/dbraw/zinc/71/13/92/342711392.db2.gz FYTRZNKYOWWESA-BUHFOSPRSA-N 0 0 244.378 4.938 40 30 BJEBRN CCCCCCC(=O)/C=C/C=C/c1ccccc1 ZINC000001728381 342711387 /nfs/dbraw/zinc/71/13/87/342711387.db2.gz RBJSSKXGUSMQPC-XHWVFBAXSA-N 0 0 242.362 4.796 40 30 BJEBRN CCCCCCCCCc1ccccc1O ZINC000001847721 363071688 /nfs/dbraw/zinc/07/16/88/363071688.db2.gz SNQQPOLDUKLAAF-UHFFFAOYSA-N 0 0 220.356 4.685 40 30 BJEBRN CCCC/C=C/CCCCCCCC=O ZINC000001850393 342713144 /nfs/dbraw/zinc/71/31/44/342713144.db2.gz ANJAOCICJSRZSR-AATRIKPKSA-N 0 0 210.361 4.662 40 30 endogenous,in-man BJEBRN CCCCCCCCCC1O[C@H](C)C[C@H](C)O1 ZINC000001874397 168649435 /nfs/dbraw/zinc/64/94/35/168649435.db2.gz OCNUOTRVSZJXMO-YIONKMFJSA-N 0 0 242.403 4.667 40 30 BJEBRN CCCCCCCCCC1O[C@@H](C)C[C@H](C)O1 ZINC000001874398 342713328 /nfs/dbraw/zinc/71/33/28/342713328.db2.gz OCNUOTRVSZJXMO-KBPBESRZSA-N 0 0 242.403 4.667 40 30 BJEBRN CCCCCCCCCC1O[C@H](C)C[C@@H](C)O1 ZINC000001874399 168649345 /nfs/dbraw/zinc/64/93/45/168649345.db2.gz OCNUOTRVSZJXMO-ZIAGYGMSSA-N 0 0 242.403 4.667 40 30 BJEBRN CCCCCCCCCCCCC[N+](C)(C)[O-] ZINC000002008702 168649280 /nfs/dbraw/zinc/64/92/80/168649280.db2.gz VHXSGTCOHZCUKB-UHFFFAOYSA-N 0 0 243.435 4.872 40 30 BJEBRN CCCCCCCCS[C@@H](C)CC ZINC000002044503 368745041 /nfs/dbraw/zinc/74/50/41/368745041.db2.gz WNRBAEDDPLHDGZ-LBPRGKRZSA-N 0 0 202.407 4.879 40 30 BJEBRN CCCCCCCC(=O)O[C@@H](CC)CCCC ZINC000002045828 168648704 /nfs/dbraw/zinc/64/87/04/168648704.db2.gz XIWKFLBGDLYRDD-AWEZNQCLSA-N 0 0 242.403 4.859 40 30 BJEBRN CCCCCCCCCC[C@@](C)(O)CC ZINC000002045862 168649964 /nfs/dbraw/zinc/64/99/64/168649964.db2.gz KPNPVQMWGFMMJE-AWEZNQCLSA-N 0 0 214.393 4.678 40 30 BJEBRN C=C[C@@](C)(O)CCCCCCCCCCC ZINC000002046504 342715378 /nfs/dbraw/zinc/71/53/78/342715378.db2.gz MKHFYXLTDUHRKB-OAHLLOKOSA-N 0 0 226.404 4.844 40 30 BJEBRN CCCCCCC=C(SC)SC ZINC000002141603 346495289 /nfs/dbraw/zinc/49/52/89/346495289.db2.gz OXQBHBWAAJFQRQ-UHFFFAOYSA-N 0 0 204.404 4.524 40 30 BJEBRN Cc1ccc(/N=C/c2ccc(F)cc2)cc1Cl ZINC000002161735 178360111 /nfs/dbraw/zinc/36/01/11/178360111.db2.gz YXESCEIOCSLSHP-RQZCQDPDSA-N 0 0 247.700 4.538 40 30 BJEBRN Cc1cc(Cl)ccc1/N=C/c1ccc(F)cc1 ZINC000002161906 178064684 /nfs/dbraw/zinc/06/46/84/178064684.db2.gz PAXBALQHBZHGLQ-RQZCQDPDSA-N 0 0 247.700 4.538 40 30 BJEBRN Cc1ccc(Cl)cc1/N=C/c1ccc(F)cc1 ZINC000002162011 342716250 /nfs/dbraw/zinc/71/62/50/342716250.db2.gz BSBGIOWLRHWSAL-RQZCQDPDSA-N 0 0 247.700 4.538 40 30 BJEBRN Cc1ccc(/N=C/c2ccc(Cl)cc2)c(C)c1 ZINC000002162041 178359544 /nfs/dbraw/zinc/35/95/44/178359544.db2.gz JCRLYIIUKWHHQV-LICLKQGHSA-N 0 0 243.737 4.707 40 30 BJEBRN Cc1ccc(C)c(/N=C/c2ccc(Cl)cc2)c1 ZINC000002162044 384515053 /nfs/dbraw/zinc/51/50/53/384515053.db2.gz WKWIRDOWXFENPG-LICLKQGHSA-N 0 0 243.737 4.707 40 30 BJEBRN CCCCCCCCCCC[C@H](O)CC ZINC000002508084 383970137 /nfs/dbraw/zinc/97/01/37/383970137.db2.gz CIZOCKPOEXXEHB-CQSZACIVSA-N 0 0 214.393 4.678 40 30 BJEBRN CCCCCCCC[C@H](O)CCCCC ZINC000002528299 342722653 /nfs/dbraw/zinc/72/26/53/342722653.db2.gz KATMMOGJSFLTOP-CQSZACIVSA-N 0 0 214.393 4.678 40 30 BJEBRN CCCCCCCC[C@H](CO)CCCC ZINC000002528300 342722675 /nfs/dbraw/zinc/72/26/75/342722675.db2.gz FAOVRYZLXQUFRR-CQSZACIVSA-N 0 0 214.393 4.536 40 30 BJEBRN CCCCC#CCCCCCCCCCCO ZINC000002555306 205507608 /nfs/dbraw/zinc/50/76/08/205507608.db2.gz CWJKFTYJCIEEDB-UHFFFAOYSA-N 0 0 238.415 4.683 40 30 BJEBRN N#CCCCCCCCCCCCCC#N ZINC000002566250 383976766 /nfs/dbraw/zinc/97/67/66/383976766.db2.gz JTOFSXGLSGTDCB-UHFFFAOYSA-N 0 0 220.360 4.715 40 30 BJEBRN CCCCCCCCCC[C@H](CC)CO ZINC000002570024 342724815 /nfs/dbraw/zinc/72/48/15/342724815.db2.gz SBAZXXVUILTVKK-AWEZNQCLSA-N 0 0 214.393 4.536 40 30 BJEBRN CCCCCCCC(=O)c1ccc(C)cc1 ZINC000002572906 359019618 /nfs/dbraw/zinc/01/96/18/359019618.db2.gz HSOGQHYWHXSDLA-UHFFFAOYSA-N 0 0 218.340 4.538 40 30 BJEBRN CCCCCCCCCC/C=C/COC(C)=O ZINC000002575445 342725291 /nfs/dbraw/zinc/72/52/91/342725291.db2.gz UEGGJCHDRZTQMF-OUKQBFOZSA-N 0 0 240.387 4.637 40 30 BJEBRN C#CCCCCCCCCC#CCCCC ZINC000002579250 383985067 /nfs/dbraw/zinc/98/50/67/383985067.db2.gz GRDDITZXHDRNNP-UHFFFAOYSA-N 0 0 218.384 4.934 40 30 BJEBRN CCCCCCCCCC[C@@H](CC)CO ZINC000002600052 342725904 /nfs/dbraw/zinc/72/59/04/342725904.db2.gz SBAZXXVUILTVKK-CQSZACIVSA-N 0 0 214.393 4.536 40 30 BJEBRN CCCC1CCC(C2CCC(C#N)CC2)CC1 ZINC000003042020 168604071 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/nfs/dbraw/zinc/41/23/22/166412322.db2.gz ZQMAPKVSTSACQB-UHFFFAOYSA-N 0 0 240.387 4.637 40 30 BJEBRN C=C1/C=C\[C@@H](C(C)C)CC/C(C)=C\CC1 ZINC000085799760 187609008 /nfs/dbraw/zinc/60/90/08/187609008.db2.gz GAIBLDCXCZKKJE-NISXABPJSA-N 0 0 204.357 4.891 40 30 BJEBRN CCCCCCCCCCCCCCOC=O ZINC000085922387 388097785 /nfs/dbraw/zinc/09/77/85/388097785.db2.gz SJBKZSQQFOWRQX-UHFFFAOYSA-N 0 0 242.403 4.861 40 30 BJEBRN CCCCCCCOC(=O)CCCCCCC ZINC000086022556 574416927 /nfs/dbraw/zinc/41/69/27/574416927.db2.gz TZXWLJYLYILFGM-UHFFFAOYSA-N 0 0 242.403 4.861 40 30 endogenous,in-man BJEBRN CCCCCCCCCc1ccc(OC)cc1 ZINC000086047374 168651982 /nfs/dbraw/zinc/65/19/82/168651982.db2.gz YYLMVFZXSKQHTK-UHFFFAOYSA-N 0 0 234.383 4.988 40 30 BJEBRN CCCCCCCCCCc1ccco1 ZINC000095618198 520024846 /nfs/dbraw/zinc/02/48/46/520024846.db2.gz PIBKIYYQPWSUDP-UHFFFAOYSA-N 0 0 208.345 4.963 40 30 endogenous,in-man BJEBRN C=CCc1ccc(OCCCCC)c(Cl)c1 ZINC000095732243 188015798 /nfs/dbraw/zinc/01/57/98/188015798.db2.gz FCYZQHCIBYIQSE-UHFFFAOYSA-N 0 0 238.758 4.638 40 30 BJEBRN C=CCc1ccc(SCCCCC)cc1 ZINC000095739443 187671825 /nfs/dbraw/zinc/67/18/25/187671825.db2.gz HEZLDFCEICMEJM-UHFFFAOYSA-N 0 0 220.381 4.697 40 30 BJEBRN C=CCc1cccc(SCCCCC)c1 ZINC000095739444 188187545 /nfs/dbraw/zinc/18/75/45/188187545.db2.gz BFEULYFLHGJWCW-UHFFFAOYSA-N 0 0 220.381 4.697 40 30 BJEBRN C=CCc1ccccc1SCCCCC ZINC000095739445 388783668 /nfs/dbraw/zinc/78/36/68/388783668.db2.gz SJKYIBCFCUTHSB-UHFFFAOYSA-N 0 0 220.381 4.697 40 30 BJEBRN C=CCc1cc(Cl)ccc1OCCCCC ZINC000095739673 187838336 /nfs/dbraw/zinc/83/83/36/187838336.db2.gz LRESVTFBIUPYIA-UHFFFAOYSA-N 0 0 238.758 4.638 40 30 BJEBRN C#CCC[C@H](CCCCC)OCc1ccccc1 ZINC000095829949 518253072 /nfs/dbraw/zinc/25/30/72/518253072.db2.gz RYDBCJFQGRCLOM-QGZVFWFLSA-N 0 0 244.378 4.566 40 30 BJEBRN CCCCCCCCCCC[C@@H](C)[N+](C)(C)[O-] ZINC000095863935 168650130 /nfs/dbraw/zinc/65/01/30/168650130.db2.gz LSTLKVDCBYTHPD-OAHLLOKOSA-N 0 0 243.435 4.870 40 30 BJEBRN Cc1cc(Cl)ccc1/N=C\c1ccc(F)cc1 ZINC000096593009 178065379 /nfs/dbraw/zinc/06/53/79/178065379.db2.gz PAXBALQHBZHGLQ-MFOYZWKCSA-N 0 0 247.700 4.538 40 30 BJEBRN C(C=CNc1ccccc1)=CC=Nc1ccccc1 ZINC000100027693 384610264 /nfs/dbraw/zinc/61/02/64/384610264.db2.gz UDWRJSSBFBSTOO-UYIRBLPGSA-N 0 0 248.329 4.571 40 30 BJEBRN C(C=CNc1ccccc1)=CC=Nc1ccccc1 ZINC000100027696 384610469 /nfs/dbraw/zinc/61/04/69/384610469.db2.gz UDWRJSSBFBSTOO-PTOLXUGZSA-N 0 0 248.329 4.571 40 30 BJEBRN C(C=CNc1ccccc1)=CC=Nc1ccccc1 ZINC000100027701 166226147 /nfs/dbraw/zinc/22/61/47/166226147.db2.gz UDWRJSSBFBSTOO-UFRBDIPQSA-N 0 0 248.329 4.571 40 30 BJEBRN C(=N/c1cccc2ccccc21)\c1cccs1 ZINC000100039051 166229663 /nfs/dbraw/zinc/22/96/63/166229663.db2.gz XPHQZPFKNMXFGG-LFIBNONCSA-N 0 0 237.327 4.652 40 30 BJEBRN Cc1c(Cl)cccc1/N=C\c1ccc(F)cc1 ZINC000100104645 384617108 /nfs/dbraw/zinc/61/71/08/384617108.db2.gz VFRXABLEAWBPNG-MFOYZWKCSA-N 0 0 247.700 4.538 40 30 BJEBRN CCCCCCCC[C@@H](CO)CCCC ZINC000100109467 384616428 /nfs/dbraw/zinc/61/64/28/384616428.db2.gz FAOVRYZLXQUFRR-AWEZNQCLSA-N 0 0 214.393 4.536 40 30 BJEBRN Fc1ccc(/C=N\c2cccc3ccccc32)cc1 ZINC000100227752 180961403 /nfs/dbraw/zinc/96/14/03/180961403.db2.gz WZFPBVXCBPRPIN-UNOMPAQXSA-N 0 0 249.288 4.730 40 30 BJEBRN CCCCCCCCCCC1CCC(=O)C1=O ZINC000100238403 519982038 /nfs/dbraw/zinc/98/20/38/519982038.db2.gz FPFSGDXIBUDDKZ-UHFFFAOYSA-N 0 0 238.371 4.692 40 30 BJEBRN CCCCCCCC[C@@H]1O[C@H](C)CC(C)(C)O1 ZINC000100299937 384631696 /nfs/dbraw/zinc/63/16/96/384631696.db2.gz GYOVKTWOJRRTOL-ZIAGYGMSSA-N 0 0 242.403 4.667 40 30 BJEBRN CCCCCCCC[C@@H]1O[C@@H](C)CC(C)(C)O1 ZINC000100299939 384630434 /nfs/dbraw/zinc/63/04/34/384630434.db2.gz GYOVKTWOJRRTOL-UONOGXRCSA-N 0 0 242.403 4.667 40 30 BJEBRN CCCCCCCCCC1OCC(C)(C)CO1 ZINC000100301430 384634502 /nfs/dbraw/zinc/63/45/02/384634502.db2.gz TVAZTDBLXQIXDZ-UHFFFAOYSA-N 0 0 242.403 4.526 40 30 BJEBRN CCCCCCCCCC[C@@H]1OCC[C@H](C)O1 ZINC000100302322 520025691 /nfs/dbraw/zinc/02/56/91/520025691.db2.gz SVSNSKBPUUAOFQ-LSDHHAIUSA-N 0 0 242.403 4.669 40 30 BJEBRN CCCCCCCCCC[C@@H]1OCC[C@@H](C)O1 ZINC000100302325 520025582 /nfs/dbraw/zinc/02/55/82/520025582.db2.gz SVSNSKBPUUAOFQ-HUUCEWRRSA-N 0 0 242.403 4.669 40 30 BJEBRN CCCCCCCCCCNc1ccccn1 ZINC000100502503 387850708 /nfs/dbraw/zinc/85/07/08/387850708.db2.gz SVNPVKIONFWLJU-UHFFFAOYSA-N 0 0 234.387 4.634 40 30 BJEBRN C=C(C)[C@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1 ZINC000100779031 398334134 /nfs/dbraw/zinc/33/41/34/398334134.db2.gz QEBNYNLSCGVZOH-IPYPFGDCSA-N 0 0 204.357 4.725 40 30 endogenous,in-man BJEBRN C=C(C)[C@H]1CCC2=CCC[C@H](C)[C@]2(C)C1 ZINC000100779034 398334215 /nfs/dbraw/zinc/33/42/15/398334215.db2.gz QEBNYNLSCGVZOH-YDHLFZDLSA-N 0 0 204.357 4.725 40 30 endogenous,in-man BJEBRN C=CCc1ccc(CCCCCCC)cc1 ZINC000100800078 188158677 /nfs/dbraw/zinc/15/86/77/188158677.db2.gz VJVJDPCEHUQCJQ-UHFFFAOYSA-N 0 0 216.368 4.928 40 30 BJEBRN CCCCCCCC(=O)c1ccc(C)cc1OC ZINC000100921116 519965512 /nfs/dbraw/zinc/96/55/12/519965512.db2.gz ZGGHSYHGSJCQJM-UHFFFAOYSA-N 0 0 248.366 4.547 40 30 BJEBRN CCCCCCCCC(=O)c1ccc(OC)cc1 ZINC000100922102 519976018 /nfs/dbraw/zinc/97/60/18/519976018.db2.gz HKMYZRGEJASUJM-UHFFFAOYSA-N 0 0 248.366 4.629 40 30 BJEBRN CCCCCCCc1noc2ccc(C)cc21 ZINC000100934677 384659670 /nfs/dbraw/zinc/65/96/70/384659670.db2.gz JJSUARQFWUHNRP-UHFFFAOYSA-N 0 0 231.339 4.649 40 30 BJEBRN C(=C/C/C=N\c1ccccc1)\C=N/c1ccccc1 ZINC000102187533 518369429 /nfs/dbraw/zinc/36/94/29/518369429.db2.gz OYTZUGLPJZKBKS-CSYXDFFMSA-N 0 0 248.329 4.738 40 30 BJEBRN CCCCCCCCc1ccc(/C(C)=N/O)cc1 ZINC000103013998 384741805 /nfs/dbraw/zinc/74/18/05/384741805.db2.gz OTYSWOSFRVSMMT-SAPNQHFASA-N 0 0 247.382 4.788 40 30 BJEBRN Cc1ccc(C)c(/N=C\c2ccc(Cl)s2)c1 ZINC000103581176 368410378 /nfs/dbraw/zinc/41/03/78/368410378.db2.gz BCGPMOKPODYBKV-NVNXTCNLSA-N 0 0 249.766 4.769 40 30 BJEBRN CCCCCCCCCCC[C@@H](O)CC ZINC000103582672 384778491 /nfs/dbraw/zinc/77/84/91/384778491.db2.gz CIZOCKPOEXXEHB-AWEZNQCLSA-N 0 0 214.393 4.678 40 30 BJEBRN C(=N\c1ccc2ccccc2c1)\c1cccs1 ZINC000103896480 187291634 /nfs/dbraw/zinc/29/16/34/187291634.db2.gz VKKYBMKKBWWAQS-WJDWOHSUSA-N 0 0 237.327 4.652 40 30 BJEBRN C[C@H](/N=C\c1ccc(Cl)cc1)c1ccccc1 ZINC000104124914 176550507 /nfs/dbraw/zinc/55/05/07/176550507.db2.gz BMKJZUDJOBZDLG-UEMWTREESA-N 0 0 243.737 4.520 40 30 BJEBRN C[C@@H](/N=C\c1ccc(Cl)cc1)c1ccccc1 ZINC000104124920 384801770 /nfs/dbraw/zinc/80/17/70/384801770.db2.gz BMKJZUDJOBZDLG-ZSAINHDTSA-N 0 0 243.737 4.520 40 30 BJEBRN CCCCCCCC(=O)/C=C\c1ccc(C)cc1 ZINC000104131373 519961108 /nfs/dbraw/zinc/96/11/08/519961108.db2.gz FYTRZNKYOWWESA-YPKPFQOOSA-N 0 0 244.378 4.938 40 30 BJEBRN CCc1cccc(CC)c1/N=C\c1ccccc1 ZINC000104162260 398323808 /nfs/dbraw/zinc/32/38/08/398323808.db2.gz MITCTHODAQDVBE-AQTBWJFISA-N 0 0 237.346 4.562 40 30 BJEBRN Clc1cccc(/N=C\C=C/c2ccccc2)c1 ZINC000104163114 384808246 /nfs/dbraw/zinc/80/82/46/384808246.db2.gz KAWRHCVFQIILQA-AFJXRGGSSA-N 0 0 241.721 4.756 40 30 BJEBRN Clc1cccc(/N=C\C=C\c2ccccc2)c1 ZINC000104163118 384806895 /nfs/dbraw/zinc/80/68/95/384806895.db2.gz KAWRHCVFQIILQA-GZZPHGLASA-N 0 0 241.721 4.756 40 30 BJEBRN Cc1cccc(/N=C\C=C/c2ccccc2)c1C ZINC000104164292 179003227 /nfs/dbraw/zinc/00/32/27/179003227.db2.gz VMXNOIDTGYMKJI-IYQZDSFBSA-N 0 0 235.330 4.719 40 30 BJEBRN Cc1cccc(/N=C\C=C\c2ccccc2)c1C ZINC000104164297 179003298 /nfs/dbraw/zinc/00/32/98/179003298.db2.gz VMXNOIDTGYMKJI-KHFJBXOGSA-N 0 0 235.330 4.719 40 30 BJEBRN CCCCCCC(/C=C\c1ccccc1)=N/O ZINC000104187850 188150198 /nfs/dbraw/zinc/15/01/98/188150198.db2.gz ZYTBMGRJYXNZFL-QGLGPCELSA-N 0 0 231.339 4.500 40 30 BJEBRN CCCCCCC(/C=C/c1ccccc1)=N/O ZINC000104187854 519945975 /nfs/dbraw/zinc/94/59/75/519945975.db2.gz ZYTBMGRJYXNZFL-OKHIERNBSA-N 0 0 231.339 4.500 40 30 BJEBRN CCCCCCCN/N=N\C[C@@H](C)[C@@H](C)CC ZINC000104195463 187292216 /nfs/dbraw/zinc/29/22/16/187292216.db2.gz RECUUJGILCUAKU-UONOGXRCSA-N 0 0 241.423 4.596 40 30 BJEBRN Cc1ccc(Cl)cc1/N=C\c1ccc(F)cc1 ZINC000104226166 384812583 /nfs/dbraw/zinc/81/25/83/384812583.db2.gz BSBGIOWLRHWSAL-MFOYZWKCSA-N 0 0 247.700 4.538 40 30 BJEBRN Cc1ccc(/N=C\c2ccc(F)cc2)cc1Cl ZINC000104226202 178359463 /nfs/dbraw/zinc/35/94/63/178359463.db2.gz YXESCEIOCSLSHP-MFOYZWKCSA-N 0 0 247.700 4.538 40 30 BJEBRN Cc1ccc(/N=C\c2ccc(Cl)cc2)c(C)c1 ZINC000104226711 178359951 /nfs/dbraw/zinc/35/99/51/178359951.db2.gz JCRLYIIUKWHHQV-YVLHZVERSA-N 0 0 243.737 4.707 40 30 BJEBRN C/C=N/c1ccc(-c2ccc(/N=C/C)cc2)cc1 ZINC000104250342 188151230 /nfs/dbraw/zinc/15/12/30/188151230.db2.gz DWZLDRNQSCSKTN-SCGPFSFSSA-N 0 0 236.318 4.798 40 30 BJEBRN C=CCC1=CC(=NNc2ccccc2)C=CC1=O ZINC000104266276 386840289 /nfs/dbraw/zinc/84/02/89/386840289.db2.gz WIGIMPYROYSUBM-MSUUIHNZSA-N 0 0 238.290 4.536 40 30 BJEBRN CCCCCCCC[C@@H]1C[C@@H](C)CCC1=O ZINC000104332543 384968682 /nfs/dbraw/zinc/96/86/82/384968682.db2.gz OABGKJFUCNRUDG-UONOGXRCSA-N 0 0 224.388 4.742 40 30 BJEBRN CCCCCCCCCCOC(=O)CCCC ZINC000104333637 384821475 /nfs/dbraw/zinc/82/14/75/384821475.db2.gz CNLMHVUZVNKYJA-UHFFFAOYSA-N 0 0 242.403 4.861 40 30 BJEBRN CCCCCCCCCCCOC(=O)CCC ZINC000104334424 384821079 /nfs/dbraw/zinc/82/10/79/384821079.db2.gz DPMDQRRFSVRUMR-UHFFFAOYSA-N 0 0 242.403 4.861 40 30 BJEBRN C(\C/C=C\C=N/c1ccccc1)=N/c1ccccc1 ZINC000104336924 518404359 /nfs/dbraw/zinc/40/43/59/518404359.db2.gz OYTZUGLPJZKBKS-ZBZBLZDQSA-N 0 0 248.329 4.738 40 30 BJEBRN C(=C/C/C=N/c1ccccc1)\C=N/c1ccccc1 ZINC000104336930 518370153 /nfs/dbraw/zinc/37/01/53/518370153.db2.gz OYTZUGLPJZKBKS-CXYGYBIGSA-N 0 0 248.329 4.738 40 30 BJEBRN CCCCCCCC[C@@H]1OCC(C)(C)[C@H](C)O1 ZINC000104359961 168654517 /nfs/dbraw/zinc/65/45/17/168654517.db2.gz UMYOYJPAKYRUOV-UONOGXRCSA-N 0 0 242.403 4.525 40 30 BJEBRN CCCCCCCC[C@@H]1OCC(C)(C)[C@@H](C)O1 ZINC000104359967 168653855 /nfs/dbraw/zinc/65/38/55/168653855.db2.gz UMYOYJPAKYRUOV-ZIAGYGMSSA-N 0 0 242.403 4.525 40 30 BJEBRN CCCCCCCCC[C@@]1(C)OCC[C@H](C)O1 ZINC000104368207 384823544 /nfs/dbraw/zinc/82/35/44/384823544.db2.gz GOUPVKANVHSTLR-GJZGRUSLSA-N 0 0 242.403 4.669 40 30 BJEBRN CCCCCCCCCC/C=C\COC(C)=O ZINC000111413551 383862520 /nfs/dbraw/zinc/86/25/20/383862520.db2.gz UEGGJCHDRZTQMF-SEYXRHQNSA-N 0 0 240.387 4.637 40 30 BJEBRN CC1=CCCC(C)(C)[C@@H]1/C=C\C(=O)CC(C)C ZINC000111415939 383861271 /nfs/dbraw/zinc/86/12/71/383861271.db2.gz QLDFUXZWCMSFEO-WHLNPGIBSA-N 0 0 234.383 4.540 40 30 BJEBRN C(/C=C\C/C=N/c1ccccc1)=N\c1ccccc1 ZINC000138907798 518368461 /nfs/dbraw/zinc/36/84/61/518368461.db2.gz OYTZUGLPJZKBKS-VNJDKWSYSA-N 0 0 248.329 4.738 40 30 BJEBRN CCCCCC/C(=C\c1ccccc1)C(C)=O ZINC000145884102 368420751 /nfs/dbraw/zinc/42/07/51/368420751.db2.gz GTNFSYYRJOEDEF-DTQAZKPQSA-N 0 0 230.351 4.629 40 30 BJEBRN CCCCCCCc1ccc2ccccc2c1N ZINC000164254630 384949533 /nfs/dbraw/zinc/94/95/33/384949533.db2.gz NABZDBLCJXYRIJ-UHFFFAOYSA-N 0 0 241.378 4.935 40 30 BJEBRN C=C(c1cc(Cl)cc(Cl)c1)C(C)C ZINC000232578725 386651368 /nfs/dbraw/zinc/65/13/68/386651368.db2.gz IVEZVORZPPHLOP-UHFFFAOYSA-N 0 0 215.123 4.663 40 30 BJEBRN C#Cc1ccc([C@H]2CC[C@H](CCC)CC2)cc1 ZINC000245204810 518359300 /nfs/dbraw/zinc/35/93/00/518359300.db2.gz HLUVLSYQSNGSKG-JCNLHEQBSA-N 0 0 226.363 4.742 40 30 BJEBRN C(C=CNc1ccccc1)=CC=Nc1ccccc1 ZINC000254303480 518368819 /nfs/dbraw/zinc/36/88/19/518368819.db2.gz UDWRJSSBFBSTOO-HBYDVYBCSA-N 0 0 248.329 4.571 40 30 BJEBRN C(C=CNc1ccccc1)=CC=Nc1ccccc1 ZINC000254303483 518369186 /nfs/dbraw/zinc/36/91/86/518369186.db2.gz UDWRJSSBFBSTOO-LZQZHQDYSA-N 0 0 248.329 4.571 40 30 BJEBRN C(C=CNc1ccccc1)=CC=Nc1ccccc1 ZINC000254303485 518369684 /nfs/dbraw/zinc/36/96/84/518369684.db2.gz UDWRJSSBFBSTOO-UBJFOAOXSA-N 0 0 248.329 4.571 40 30 BJEBRN C(C=CNc1ccccc1)=CC=Nc1ccccc1 ZINC000254303487 518370080 /nfs/dbraw/zinc/37/00/80/518370080.db2.gz UDWRJSSBFBSTOO-ZDZSGIIXSA-N 0 0 248.329 4.571 40 30 BJEBRN C(=Nc1ccc2ccccc2c1)c1ccccc1 ZINC000256080990 518380983 /nfs/dbraw/zinc/38/09/83/518380983.db2.gz CKIGNOCMDJFFES-UHFFFAOYSA-N 0 0 231.298 4.590 40 30 BJEBRN CCC[C@H]1CC[C@H](C2CCC(C#N)CC2)CC1 ZINC000263583962 537996390 /nfs/dbraw/zinc/99/63/90/537996390.db2.gz GPKWICXATIXXQY-OIBGERBOSA-N 0 0 233.399 4.923 40 30 BJEBRN CC[C@H]1CC[C@H](c2cc(F)c(C#N)c(F)c2)CC1 ZINC000263588938 135361012 /nfs/dbraw/zinc/36/10/12/135361012.db2.gz AHMVWTCTRTWLHL-XYPYZODXSA-N 0 0 249.304 4.520 40 30 BJEBRN CCC[C@H]1CC[C@H]([C@H]2CC[C@H](C#N)CC2)CC1 ZINC000263616037 387272882 /nfs/dbraw/zinc/27/28/82/387272882.db2.gz GPKWICXATIXXQY-BIAGXBKMSA-N 0 0 233.399 4.923 40 30 BJEBRN Cc1ccc(/N=C/c2ccc(Cl)s2)cc1C ZINC000408964516 134817356 /nfs/dbraw/zinc/81/73/56/134817356.db2.gz CXVBJHFJFFRPNV-OVCLIPMQSA-N 0 0 249.766 4.769 40 30 BJEBRN CCc1ccc(/N=C/c2ccc(Cl)s2)cc1 ZINC000408966776 385414305 /nfs/dbraw/zinc/41/43/05/385414305.db2.gz NZORSFOHBYHCEN-OQLLNIDSSA-N 0 0 249.766 4.715 40 30 BJEBRN