smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2c(cc1/C(=N/O)c1ccc(C(=O)[O-])cc1)C(C)(C)CCC2(C)C ZINC000003834061 204111618 /nfs/dbraw/zinc/11/16/18/204111618.db2.gz ZDSBRLPUWAHPHO-HIXSDJFHSA-N -1 0 365.473 5.269 1 30 FKEFRM CO/N=C(/c1ccc(C(=O)[O-])cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C ZINC000004632539 219592023 /nfs/dbraw/zinc/59/20/23/219592023.db2.gz MZHLINRYBSMUHH-GFMRDNFCSA-N -1 0 365.473 5.133 1 30 FKEFRM C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)c(C(=O)[O-])c1O ZINC000006397407 560205675 /nfs/dbraw/zinc/20/56/75/560205675.db2.gz WVOLTBSCXRRQFR-IRXDYDNUSA-N -1 0 358.478 5.545 1 30 in-vitro FKEFRM CC1=C([O-])[C@](C)(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)SC1=O ZINC000013553950 204535387 /nfs/dbraw/zinc/53/53/87/204535387.db2.gz QGARMLQCHSHKGT-QHCPKHFHSA-N -1 0 366.526 6.058 1 30 FKEFRM CCCCCC[C@@H](CC(=O)[O-])C(=O)c1ccc(C#Cc2ccccc2)cc1 ZINC000013679384 210144084 /nfs/dbraw/zinc/14/40/84/210144084.db2.gz RPSYWEPJQQLLJN-QFIPXVFZSA-N -1 0 362.469 5.330 1 30 in-vivo FKEFRM CCCCCC[C@H](CC(=O)[O-])C(=O)c1ccc(C#Cc2ccccc2)cc1 ZINC000013679386 210143280 /nfs/dbraw/zinc/14/32/80/210143280.db2.gz RPSYWEPJQQLLJN-JOCHJYFZSA-N -1 0 362.469 5.330 1 30 in-vivo FKEFRM CCC[C@@]1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C([O-])O1 ZINC000013766399 220093704 /nfs/dbraw/zinc/09/37/04/220093704.db2.gz LCHYVZUTNRARNR-NRFANRHFSA-N -1 0 354.471 5.332 1 30 FKEFRM CCC[C@]1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C([O-])O1 ZINC000013766401 211058496 /nfs/dbraw/zinc/05/84/96/211058496.db2.gz LCHYVZUTNRARNR-OAQYLSRUSA-N -1 0 354.471 5.332 1 30 FKEFRM CC(C)C[C@]1(c2ccccc2)CC(=O)C(SCc2ccccc2)=C([O-])O1 ZINC000013766416 204551864 /nfs/dbraw/zinc/55/18/64/204551864.db2.gz UQLGEPNZUQQLPP-JOCHJYFZSA-N -1 0 368.498 5.578 1 30 FKEFRM CC(C)CC[C@]1(c2ccccc2)CC(=O)C(Sc2ccccc2)=C([O-])O1 ZINC000013766452 220093004 /nfs/dbraw/zinc/09/30/04/220093004.db2.gz GWPDSFFTDMKDBL-JOCHJYFZSA-N -1 0 368.498 5.827 1 30 FKEFRM CC(C)(C)c1cc(/C=C/C(=O)c2ccccc2[O-])cc(C(C)(C)C)c1O ZINC000026644901 211452666 /nfs/dbraw/zinc/45/26/66/211452666.db2.gz JLNALIVQGQPVMF-VAWYXSNFSA-N -1 0 352.474 5.589 1 30 FKEFRM C=CC[C@@H](c1ccc(O)c(C(C)C)c1)c1c(C)cc(OCC(=O)[O-])cc1C ZINC000026718191 210162218 /nfs/dbraw/zinc/16/22/18/210162218.db2.gz AWOYKHJWMXPCTQ-IBGZPJMESA-N -1 0 368.473 5.304 1 30 FKEFRM C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(CCCCC(=O)[O-])CCC[C@@]23C)C1 ZINC000027093779 210161737 /nfs/dbraw/zinc/16/17/37/210161737.db2.gz IFIXXFKTBDCXOX-YOQJOLSQSA-N -1 0 358.566 6.767 1 30 FKEFRM C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(CCC/C=C/C(=O)[O-])CCC[C@@]23C)C1 ZINC000027097992 210161531 /nfs/dbraw/zinc/16/15/31/210161531.db2.gz RRWSYMHVTCDSNN-KNYAUIJFSA-N -1 0 370.577 6.933 1 30 FKEFRM C=C[C@@]1(C)CC=C2[C@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)/C=C/C=C/C(=O)[O-])C1 ZINC000027101376 210162391 /nfs/dbraw/zinc/16/23/91/210162391.db2.gz KNBVTHPKILKUNJ-YOBBXPMDSA-N -1 0 354.534 6.319 1 30 FKEFRM CC1(C)CCSc2ccc(C(=O)/C=C/c3ccc(C(=O)[O-])cc3)cc21 ZINC000027896155 204870981 /nfs/dbraw/zinc/87/09/81/204870981.db2.gz AVAIGQSZGMIACK-WEVVVXLNSA-N -1 0 352.455 5.054 1 30 FKEFRM CC(C)(C)c1ccc(C(C)(C)C)c(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)c1 ZINC000027898422 220550625 /nfs/dbraw/zinc/55/06/25/220550625.db2.gz ZOKVLYMTANLSLR-NTEUORMPSA-N -1 0 364.485 5.876 1 30 FKEFRM CCCCCOc1cc2ccccc2cc1[C@@H](O)CC#CCCCC(=O)[O-] ZINC000028528221 581097090 /nfs/dbraw/zinc/09/70/90/581097090.db2.gz HJJUCWLDYNIYRW-NRFANRHFSA-N -1 0 368.473 5.091 1 30 FKEFRM CCCCCOc1cc2ccccc2cc1[C@H](O)CC#CCCCC(=O)[O-] ZINC000028528222 581097101 /nfs/dbraw/zinc/09/71/01/581097101.db2.gz HJJUCWLDYNIYRW-OAQYLSRUSA-N -1 0 368.473 5.091 1 30 FKEFRM C=CC(C)(C)c1c(O)c2c(cc1OCC=C(C)C)oc1ccccc1c2=O ZINC000028650396 210164999 /nfs/dbraw/zinc/16/49/99/210164999.db2.gz AXUGHNYWAQYRQI-UHFFFAOYSA-N -1 0 364.441 5.460 1 30 FKEFRM N#C[C@H](C(=O)[O-])C(c1cccc2ccccc21)c1cccc2ccccc21 ZINC000028865387 204889654 /nfs/dbraw/zinc/88/96/54/204889654.db2.gz XZJITJXRWJIFRG-QFIPXVFZSA-N -1 0 351.405 5.349 1 30 FKEFRM O=C(/C=C/C=C/c1ccccc1)c1cc(Cl)cc(Br)c1[O-] ZINC000035034679 204986010 /nfs/dbraw/zinc/98/60/10/204986010.db2.gz CNXZIHUHZIWXGM-KBXRYBNXSA-N -1 0 363.638 5.260 1 30 FKEFRM C=C1CC[C@@H]2[C@](C)(C(=O)[O-])CCC[C@@]2(C)[C@@H]1C[C@@H](OC(C)=O)c1ccoc1 ZINC000036424199 291086035 /nfs/dbraw/zinc/08/60/35/291086035.db2.gz XHLPHOWXYLFMPQ-PIBZIWMISA-N -1 0 374.477 5.137 1 30 biogenic,in-vitro FKEFRM CC(C)(C)c1ccc(-c2c(C#N)c(C(F)(F)F)sc2C(=O)[O-])cc1 ZINC000038147735 205038657 /nfs/dbraw/zinc/03/86/57/205038657.db2.gz IEKNNRQNPQYALN-UHFFFAOYSA-N -1 0 353.365 5.301 1 30 FKEFRM CC(C)Sc1sc(C(=O)[O-])c(-c2ccc(C(C)(C)C)cc2)c1C#N ZINC000038147741 208199533 /nfs/dbraw/zinc/19/95/33/208199533.db2.gz NLGSWJFLPVIVOK-UHFFFAOYSA-N -1 0 359.516 5.783 1 30 FKEFRM CCCSc1sc(C(=O)[O-])c(-c2ccc(C(C)(C)C)cc2)c1C#N ZINC000038147742 211697434 /nfs/dbraw/zinc/69/74/34/211697434.db2.gz HQHWQUUGOSGZGE-UHFFFAOYSA-N -1 0 359.516 5.785 1 30 FKEFRM CSc1sc(C(=O)[O-])c(-c2ccc(-c3ccccc3)cc2)c1C#N ZINC000038147747 220848069 /nfs/dbraw/zinc/84/80/69/220848069.db2.gz RZEKJVHTNOHVAI-UHFFFAOYSA-N -1 0 351.452 5.374 1 30 FKEFRM CCc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3)cc2)c(C(=O)[O-])n1C ZINC000038147772 205039311 /nfs/dbraw/zinc/03/93/11/205039311.db2.gz JPAOOYFLLXHRNZ-UHFFFAOYSA-N -1 0 364.832 5.145 1 30 FKEFRM CCc1c(C#N)c(-c2ccc(-c3ccc(Cl)cc3)cc2)c(C(=O)[O-])n1C ZINC000038147773 208199823 /nfs/dbraw/zinc/19/98/23/208199823.db2.gz OQBPVPMUCZTJAB-UHFFFAOYSA-N -1 0 364.832 5.145 1 30 FKEFRM CCSc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)[O-])n1C ZINC000038147787 208198118 /nfs/dbraw/zinc/19/81/18/208198118.db2.gz FYLQQKFPSZIEFS-UHFFFAOYSA-N -1 0 362.454 5.041 1 30 FKEFRM CC1=C(C)C(=O)C([C@H](CCCCCCC(=O)[O-])c2ccccc2)=C(C)C1=O ZINC000038153662 208198025 /nfs/dbraw/zinc/19/80/25/208198025.db2.gz ATNMGQDSLXGYGL-LJQANCHMSA-N -1 0 368.473 5.000 1 30 FKEFRM C=C1CC[C@]2(C)C(C)=C[C@H](OC(C)=O)C[C@@H]2[C@@]1(C)CC/C(C)=C/C(=O)[O-] ZINC000038620317 291086038 /nfs/dbraw/zinc/08/60/38/291086038.db2.gz GEQAFUXTJYVKAK-RYXIGPNRSA-N -1 0 360.494 5.058 1 30 biogenic,in-vitro FKEFRM CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](CS)CCCC(=O)[O-] ZINC000040506307 208254785 /nfs/dbraw/zinc/25/47/85/208254785.db2.gz UQQBBWGPCJRCME-NMSFOHICSA-N -1 0 350.568 6.373 1 30 FKEFRM CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCS)CCCC(=O)[O-] ZINC000040617217 205074005 /nfs/dbraw/zinc/07/40/05/205074005.db2.gz XFUKUUWWLQMTQF-UHGFVZJOSA-N -1 0 364.595 6.763 1 30 FKEFRM CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](CCS)CCCC(=O)[O-] ZINC000040617219 211750175 /nfs/dbraw/zinc/75/01/75/211750175.db2.gz XFUKUUWWLQMTQF-CGVLYMEPSA-N -1 0 364.595 6.763 1 30 FKEFRM CC[C@H](C)C([O-])=C1C(=O)C2=C(O[C@@](C)(CCC=C(C)C)C=C2)C(C)(C)C1=O ZINC000040973982 205086303 /nfs/dbraw/zinc/08/63/03/205086303.db2.gz ZNBKWHSUBCVVCC-WNSKOXEYSA-N -1 0 372.505 5.368 1 30 FKEFRM CC[C@@H](C)C([O-])=C1C(=O)C2=C(O[C@](C)(CCC=C(C)C)C=C2)C(C)(C)C1=O ZINC000040973984 205086119 /nfs/dbraw/zinc/08/61/19/205086119.db2.gz ZNBKWHSUBCVVCC-IQMFZBJNSA-N -1 0 372.505 5.368 1 30 FKEFRM CCCCCCCCCCCc1nc(CNc2ccc(C(=O)[O-])cc2)c[nH]1 ZINC000042990004 208297992 /nfs/dbraw/zinc/29/79/92/208297992.db2.gz XCQRFNYVNRHNKN-UHFFFAOYSA-N -1 0 371.525 5.793 1 30 FKEFRM CCCCCCCCC(=O)c1ccc([O-])c(-c2nc3cc(C)ccc3[nH]2)c1 ZINC000043226667 205102730 /nfs/dbraw/zinc/10/27/30/205102730.db2.gz MARGAYDBYQRWDN-UHFFFAOYSA-N -1 0 364.489 6.177 1 30 FKEFRM CCCCCCCCC/C=C\C/C=C\CCOC(=O)CCCCC(=O)[O-] ZINC000043352792 208304113 /nfs/dbraw/zinc/30/41/13/208304113.db2.gz LPKLZAMRXCUMDV-XVTLYKPTSA-N -1 0 366.542 6.208 1 30 FKEFRM C#C[C@H](CCCCCCC(=O)[O-])[C@H](C#C)C[C@@H]1O[C@@H]1CCCCCCCC ZINC000043366128 220947032 /nfs/dbraw/zinc/94/70/32/220947032.db2.gz FAIJXZMKXGTJDJ-ODAXIHTASA-N -1 0 374.565 5.819 1 30 FKEFRM C#C[C@H](CCCCCCC(=O)[O-])[C@H](C#C)C[C@H]1O[C@H]1CCCCCCCC ZINC000043366134 211790799 /nfs/dbraw/zinc/79/07/99/211790799.db2.gz FAIJXZMKXGTJDJ-BXXSPATCSA-N -1 0 374.565 5.819 1 30 FKEFRM CCCCCCCCCCC#CCOCc1ccc(CCCC(=O)[O-])cc1 ZINC000043394203 205102521 /nfs/dbraw/zinc/10/25/21/205102521.db2.gz GOEPHERCGFFDHZ-UHFFFAOYSA-N -1 0 372.549 6.145 1 30 FKEFRM CCCCCCCCCCCCCCCC(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000043397113 211790481 /nfs/dbraw/zinc/79/04/81/211790481.db2.gz UEWVQOCQZFYTBW-HXUWFJFHSA-N -1 0 369.590 6.083 1 30 FKEFRM CCCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)[O-])cc1 ZINC000043411438 208305557 /nfs/dbraw/zinc/30/55/57/208305557.db2.gz HOVYNBHJXFPFGP-QZQOTICOSA-N -1 0 374.565 7.254 1 30 FKEFRM CCCCCCCCCCCCCOc1ccc(/C=C(\C)C(=O)[O-])cc1 ZINC000043411705 220947449 /nfs/dbraw/zinc/94/74/49/220947449.db2.gz ALDLQPNJVPNAIC-FMQUCBEESA-N -1 0 360.538 6.864 1 30 FKEFRM CCCCCCCC/C=C(\C(=O)CCCCCCC(=O)[O-])c1ccccc1 ZINC000043606301 208306683 /nfs/dbraw/zinc/30/66/83/208306683.db2.gz BKMOFNKPSZMYQM-PYCFMQQDSA-N -1 0 372.549 6.815 1 30 FKEFRM CCCCCCCCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000043947358 211796190 /nfs/dbraw/zinc/79/61/90/211796190.db2.gz IUWRBNUWOCNQKM-GOSISDBHSA-N -1 0 371.562 6.056 1 30 FKEFRM CCCCCCCCCOc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1 ZINC000044093591 205107384 /nfs/dbraw/zinc/10/73/84/205107384.db2.gz CFPRBGDXYCRNBJ-OBGWFSINSA-N -1 0 366.501 6.418 1 30 FKEFRM CCCCCCCCCC[C@@H]1O[C@H]1C/C=C\CCCCCCC(=O)[O-] ZINC000044221563 208313181 /nfs/dbraw/zinc/31/31/81/208313181.db2.gz CMJHJUSFUKWYHF-CEIWSWJASA-N -1 0 352.559 6.656 1 30 FKEFRM CCCCCCCCCC[C@H]1O[C@@H]1C/C=C\CCCCCCC(=O)[O-] ZINC000044221567 208312697 /nfs/dbraw/zinc/31/26/97/208312697.db2.gz CMJHJUSFUKWYHF-VMPLDSKBSA-N -1 0 352.559 6.656 1 30 FKEFRM CC(=NNc1ccccc1)c1c([O-])ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000045300265 205118652 /nfs/dbraw/zinc/11/86/52/205118652.db2.gz STJDWFZOLPWMOG-BUVRLJJBSA-N -1 0 370.408 5.002 1 30 FKEFRM Oc1ccc(/C(Cc2ccc(Cl)cc2)=N\c2ccc(Cl)cc2)c(O)c1 ZINC000049054803 221017650 /nfs/dbraw/zinc/01/76/50/221017650.db2.gz KWDKFDUOQUVHNH-NMWGTECJSA-N -1 0 372.251 5.768 1 30 FKEFRM CC(C)c1ccc(-c2cc(-c3ccc4c(c3)CCCC4)[n-]c(=O)c2C#N)cc1 ZINC000049124559 205169970 /nfs/dbraw/zinc/16/99/70/205169970.db2.gz ILFFOLYUJUJOTM-UHFFFAOYSA-N -1 0 368.480 5.583 1 30 FKEFRM CCCCCCCCc1ccc(CCCNc2ccc(C(=O)[O-])cc2)s1 ZINC000049589073 221025487 /nfs/dbraw/zinc/02/54/87/221025487.db2.gz IBSJUOAQRSGLBJ-UHFFFAOYSA-N -1 0 373.562 6.394 1 30 FKEFRM Cc1ccc(C)c(SC2=C([O-])OC3(CCC(C(C)(C)C)CC3)CC2=O)c1 ZINC000049933188 205176359 /nfs/dbraw/zinc/17/63/59/205176359.db2.gz UUDCDNVADPCQSW-UHFFFAOYSA-N -1 0 374.546 6.087 1 30 FKEFRM Cc1ccccc1SC1=C([O-])OC2(CCC(C(C)(C)C)CC2)CC1=O ZINC000049933189 205176524 /nfs/dbraw/zinc/17/65/24/205176524.db2.gz QIXRZXQDHAWJPS-UHFFFAOYSA-N -1 0 360.519 5.779 1 30 FKEFRM N#Cc1cnc(C(=O)Nc2ccc(-c3ccccc3)cc2C2=CCCCC2)[n-]1 ZINC000053313303 205192719 /nfs/dbraw/zinc/19/27/19/205192719.db2.gz AWFIHKUWCIHUJW-UHFFFAOYSA-N -1 0 368.440 5.158 1 30 FKEFRM CCCCCCC[C@H](O)CCC[C@@H](CCCCCCC(=O)[O-])C(C)=O ZINC000059902807 221127537 /nfs/dbraw/zinc/12/75/37/221127537.db2.gz CTAWNNLCPLSSPB-UXHICEINSA-N -1 0 356.547 5.509 1 30 FKEFRM CCCCCCC[C@H](O)CCC[C@H](CCCCCCC(=O)[O-])C(C)=O ZINC000059902816 205283680 /nfs/dbraw/zinc/28/36/80/205283680.db2.gz CTAWNNLCPLSSPB-PMACEKPBSA-N -1 0 356.547 5.509 1 30 FKEFRM CCCCCCC[C@@H](O)CCC[C@H](CCCCCCC(=O)[O-])C(C)=O ZINC000059902819 221127607 /nfs/dbraw/zinc/12/76/07/221127607.db2.gz CTAWNNLCPLSSPB-VQTJNVASSA-N -1 0 356.547 5.509 1 30 FKEFRM CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000066058786 205362522 /nfs/dbraw/zinc/36/25/22/205362522.db2.gz UEWVQOCQZFYTBW-FQEVSTJZSA-N -1 0 369.590 6.083 1 30 FKEFRM C=C(CC[C@H]1[C@@H](C)CCCC1(C)C)C(=O)Cc1c([O-])cc(C)c(C=O)c1O ZINC000066079452 221240355 /nfs/dbraw/zinc/24/03/55/221240355.db2.gz ZDEDZFRJQXNDJU-LIRRHRJNSA-N -1 0 372.505 5.129 1 30 FKEFRM CCCCCCCCc1[nH]c(=S)nnc1CCCCCCCC(=O)[O-] ZINC000066103815 221241105 /nfs/dbraw/zinc/24/11/05/221241105.db2.gz RVSIFRZBQFMPIB-UHFFFAOYSA-N -1 0 367.559 5.031 1 30 FKEFRM C=C(C)COc1cc(N(CC)c2ccc(C(=O)[O-])cn2)ccc1C(C)C ZINC000066104932 206703494 /nfs/dbraw/zinc/70/34/94/206703494.db2.gz LHTMWLGZSLLTJO-UHFFFAOYSA-N -1 0 354.450 5.016 1 30 FKEFRM CCCCCCCCCCCCCCC(=O)C(=O)NCCCCC(=O)[O-] ZINC000066156638 221242808 /nfs/dbraw/zinc/24/28/08/221242808.db2.gz KUTYUFRFLBRFQJ-UHFFFAOYSA-N -1 0 369.546 5.018 1 30 FKEFRM O=C([O-])CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC(F)(F)F ZINC000071317787 221343003 /nfs/dbraw/zinc/34/30/03/221343003.db2.gz SBQJZSWQMQYGNB-MEMKJMHRSA-N -1 0 372.427 5.938 1 30 FKEFRM CC#C[C@H](CC(=O)[O-])c1ccc(Oc2ccc(C(F)(F)F)cc2C)cc1 ZINC000071334095 206678285 /nfs/dbraw/zinc/67/82/85/206678285.db2.gz HDZWIFIVSXGBEY-OAHLLOKOSA-N -1 0 362.347 5.388 1 30 FKEFRM CCCCCCCc1ccc(CCc2cc(O)cc(O)c2C(=O)[O-])cc1 ZINC000073223583 221561346 /nfs/dbraw/zinc/56/13/46/221561346.db2.gz VOVCJHQNRBIKOU-UHFFFAOYSA-N -1 0 356.462 5.094 1 30 FKEFRM CCCCCCCC[C@H](O)c1ccc(/C=C\[C@@H](O)CCCC(=O)[O-])s1 ZINC000073354841 208878449 /nfs/dbraw/zinc/87/84/49/208878449.db2.gz FWUNPRXPKPPGLO-OWZUCASDSA-N -1 0 368.539 5.161 1 30 FKEFRM CCCCCC/C=C\CCCCC[C@H](CCc1ccccc1)CC(=O)[O-] ZINC000085506007 291087687 /nfs/dbraw/zinc/08/76/87/291087687.db2.gz VYIHKHZAGKEFGR-XBKFQHLESA-N -1 0 358.566 7.187 1 30 biogenic,in-vitro FKEFRM CCCCCC/C=C\C[C@H](CCCCCC(=O)[O-])CCc1ccccc1 ZINC000085506134 291087984 /nfs/dbraw/zinc/08/79/84/291087984.db2.gz NMFIWEWVSZZXKA-AMZHIVGSSA-N -1 0 358.566 7.187 1 30 biogenic,in-vitro FKEFRM C[C@H](C=O)CCCCCC[C@H](/C=C/c1ccccc1)CCC/C=C/C(=O)[O-] ZINC000085510462 291089446 /nfs/dbraw/zinc/08/94/46/291089446.db2.gz QLLUYCSALJRPQW-NNKNIATHSA-N -1 0 370.533 6.303 1 30 biogenic,in-vitro FKEFRM C[C@H](C=O)CCCCC[C@H](CCCC/C=C/C(=O)[O-])Cc1ccc(O)cc1 ZINC000085510558 291089444 /nfs/dbraw/zinc/08/94/44/291089444.db2.gz DEJPFGMDFBDYBL-RIZQAGQYSA-N -1 0 374.521 5.538 1 30 biogenic,in-vitro FKEFRM C[C@H](C=O)CCCCCCCCC[C@H](/C=C/C(=O)[O-])Cc1cccc(O)c1 ZINC000085510562 291089442 /nfs/dbraw/zinc/08/94/42/291089442.db2.gz PFMPFULBSCQREW-PPQGUHKJSA-N -1 0 374.521 5.538 1 30 biogenic,in-vitro FKEFRM CCCCCCCC[C@H](CCC/C=C/C(=O)[O-])Cc1cccc(C#N)c1 ZINC000085510573 291088568 /nfs/dbraw/zinc/08/85/68/291088568.db2.gz BADPUGUHZNXNLE-NXZBIGBUSA-N -1 0 355.522 6.279 1 30 biogenic,in-vitro FKEFRM C[C@H](C=O)CCCCCC[C@H](CCC/C=C/C(=O)[O-])Cc1ccccc1 ZINC000085510605 291089452 /nfs/dbraw/zinc/08/94/52/291089452.db2.gz QFHJXWNOPQMWPO-RZGBZVGDSA-N -1 0 358.522 5.832 1 30 biogenic,in-vitro FKEFRM C[C@H](C=O)CCCCCC[C@H](CCC/C=C/C(=O)[O-])C1CCCCC1 ZINC000085510614 291089433 /nfs/dbraw/zinc/08/94/33/291089433.db2.gz DBJHMPRBVXWVSB-NJGNHYEOSA-N -1 0 350.543 6.170 1 30 biogenic,in-vitro FKEFRM CCCCCCCC/C=C/CCCCCCCc1cccc(O)c1C(=O)[O-] ZINC000085529936 291087989 /nfs/dbraw/zinc/08/79/89/291087989.db2.gz NRSDQEWAMHRTMK-MDZDMXLPSA-N -1 0 374.565 7.280 1 30 endogenous,in-man FKEFRM CCCCCCCCCCCCCCCCCCCC[C@H](C)CC(=O)[O-] ZINC000085530779 291088367 /nfs/dbraw/zinc/08/83/67/291088367.db2.gz MLBNWSYZPAYZIA-QHCPKHFHSA-N -1 0 368.646 8.529 1 30 biogenic,in-vitro FKEFRM CCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-] ZINC000085922246 571791977 /nfs/dbraw/zinc/79/19/77/571791977.db2.gz ULNRTPCFRBIMKL-GHVJWSGMSA-N -1 0 366.630 8.449 1 30 endogenous,in-man FKEFRM [O-]/N=C(\CSc1ccc(Cl)cc1)c1cc(Cl)sc1Cl ZINC000095579920 209082441 /nfs/dbraw/zinc/08/24/41/209082441.db2.gz OHAVFLXUFMEEAN-MHWRWJLKSA-N -1 0 352.695 5.679 1 30 FKEFRM CCOc1cc(F)ccc1/C=C/C(=O)c1ccc2c(c1[O-])C=CC(C)(C)O2 ZINC000095587402 209083521 /nfs/dbraw/zinc/08/35/21/209083521.db2.gz SDLPGFJMUFBMIF-RMKNXTFCSA-N -1 0 368.404 5.010 1 30 FKEFRM O=C1c2ccccc2C(=O)C([C@@H](Sc2ccccc2)c2ccccc2)=C1[O-] ZINC000095593840 221966403 /nfs/dbraw/zinc/96/64/03/221966403.db2.gz HHTNHLMQPDNDHE-QHCPKHFHSA-N -1 0 372.445 5.411 1 30 FKEFRM O=C1c2ccccc2C(=O)C([C@H](Sc2ccccc2)c2ccccc2)=C1[O-] ZINC000095593841 209083021 /nfs/dbraw/zinc/08/30/21/209083021.db2.gz HHTNHLMQPDNDHE-HSZRJFAPSA-N -1 0 372.445 5.411 1 30 FKEFRM O=C([O-])c1cc2c(cc1O)oc(-c1ccccc1)c2C#Cc1cccc(F)c1 ZINC000095594476 206691323 /nfs/dbraw/zinc/69/13/23/206691323.db2.gz JOUNAPPVGWHUHN-UHFFFAOYSA-N -1 0 372.351 5.043 1 30 FKEFRM C#Cc1c2cc(C(=O)[O-])c(O)cc2oc1-c1ccc(Oc2ccccc2)cc1 ZINC000096272279 222106859 /nfs/dbraw/zinc/10/68/59/222106859.db2.gz RUGWCZFSYXQKMP-UHFFFAOYSA-N -1 0 370.360 5.277 1 30 FKEFRM C#Cc1c2cc(C(=O)[O-])c(O)cc2oc1-c1ccc(-c2ccccc2)cc1 ZINC000096272282 210096650 /nfs/dbraw/zinc/09/66/50/210096650.db2.gz LLOLYYJHYGHTOY-UHFFFAOYSA-N -1 0 354.361 5.152 1 30 FKEFRM CCCCCCCCCCCCCC([O-])=C1C(=O)C[C@@H](CCC)OC1=O ZINC000100393269 519985176 /nfs/dbraw/zinc/98/51/76/519985176.db2.gz IUICVFDBFKPGGR-GOSISDBHSA-N -1 0 366.542 6.184 1 30 FKEFRM O=C1C(=O)C(CCC[C@H]2CC[C@@H]3CCCC[C@@H]3C2)=C([O-])c2ccccc21 ZINC000100486334 209214207 /nfs/dbraw/zinc/21/42/07/209214207.db2.gz IFXSMZUKQQEJIZ-YESZJQIVSA-N -1 0 352.474 5.498 1 30 FKEFRM O=C1C(=O)C(CCC[C@H]2CC[C@H]3CCCC[C@@H]3C2)=C([O-])c2ccccc21 ZINC000100486339 222245276 /nfs/dbraw/zinc/24/52/76/222245276.db2.gz IFXSMZUKQQEJIZ-GVDBMIGSSA-N -1 0 352.474 5.498 1 30 FKEFRM CCCC/C=C\CCCCCCCCCC1=C([O-])C(OC)=CC(=O)C1=O ZINC000100760923 209217839 /nfs/dbraw/zinc/21/78/39/209217839.db2.gz RTRAGHZYJRTHLT-SREVYHEPSA-N -1 0 362.510 5.738 1 30 FKEFRM CC1=C(C)C(=O)C([C@@H](CCCCCCC(=O)[O-])c2ccccc2)=C(C)C1=O ZINC000100821450 209218698 /nfs/dbraw/zinc/21/86/98/209218698.db2.gz ATNMGQDSLXGYGL-IBGZPJMESA-N -1 0 368.473 5.000 1 30 FKEFRM O=C1N=C2C=C(Cl)C=C[C@@H]2C(=O)C1c1cccc(Oc2ccccc2)c1 ZINC000101127349 222262868 /nfs/dbraw/zinc/26/28/68/222262868.db2.gz WFXQBYPNXVHGRR-KRWDZBQOSA-N -1 0 363.800 5.038 1 30 FKEFRM O=C1N=C2C=C(Cl)C=C[C@H]2C(=O)C1c1cccc(Oc2ccccc2)c1 ZINC000101127352 209221547 /nfs/dbraw/zinc/22/15/47/209221547.db2.gz WFXQBYPNXVHGRR-QGZVFWFLSA-N -1 0 363.800 5.038 1 30 FKEFRM O=C1CC(c2ccccc2)(c2ccccc2)OC([O-])=C1Sc1ccccc1 ZINC000101318950 222268574 /nfs/dbraw/zinc/26/85/74/222268574.db2.gz KYCJRYKVBZAPEV-UHFFFAOYSA-N -1 0 374.461 5.439 1 30 FKEFRM CCCCCCCCCC[C@]1(C)SC([O-])=C(Cc2ccccc2)C1=O ZINC000101391848 209225611 /nfs/dbraw/zinc/22/56/11/209225611.db2.gz WYBJQZNECNAVTJ-QFIPXVFZSA-N -1 0 360.563 6.604 1 30 FKEFRM C=C(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)C[C@H]4[C@@H](C)C=C[C@H]4C(C(=O)[O-])=CC[C@H]3[C@H]12 ZINC000101639407 203829163 /nfs/dbraw/zinc/82/91/63/203829163.db2.gz XYGOQXIIYXSIFJ-DGHBLSDNSA-N -1 0 368.561 6.254 1 30 FKEFRM CC(C)=CCCC(C)=C1C(=O)C(=O)C(C)=C([O-])C1Nc1ccccc1Cl ZINC000102976812 222316052 /nfs/dbraw/zinc/31/60/52/222316052.db2.gz AIEDBJJELYIKQG-CYBMUJFWSA-N -1 0 373.880 5.372 1 30 FKEFRM CC(C)=CCOc1cc(OC=C(C)C)cc([O-])c1C(=O)/C=C/c1ccco1 ZINC000103191084 209248030 /nfs/dbraw/zinc/24/80/30/209248030.db2.gz GPLJMPCDJKJCMG-BQYQJAHWSA-N -1 0 368.429 5.529 1 30 FKEFRM O=C(/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1ccccc1[O-] ZINC000103222420 222326190 /nfs/dbraw/zinc/32/61/90/222326190.db2.gz QRKBRADIFBLIMX-RMKNXTFCSA-N -1 0 359.208 5.855 1 30 FKEFRM CCCCCCCOc1ccc(COc2cccc(O)c2C(=O)[O-])cc1 ZINC000103244750 222328036 /nfs/dbraw/zinc/32/80/36/222328036.db2.gz LRRWIVIGRVQURY-UHFFFAOYSA-N -1 0 358.434 5.019 1 30 FKEFRM C=CCc1cc(/C=C2\CC/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1O ZINC000103267849 209250952 /nfs/dbraw/zinc/25/09/52/209250952.db2.gz XQIJHGRZEWPJGS-YHARCJFQSA-N -1 0 372.464 5.385 1 30 FKEFRM COC1=CC(=O)C(=O)C(C[C@@]2(C)[C@H]3CCCC(C)(C)[C@@]3(C)CC[C@@H]2C)=C1[O-] ZINC000105384982 222368140 /nfs/dbraw/zinc/36/81/40/222368140.db2.gz ZMWPUCGPHZVIMQ-DENKBBGASA-N -1 0 374.521 5.140 1 30 FKEFRM CCCCCCCCOC[C@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000142328068 222547251 /nfs/dbraw/zinc/54/72/51/222547251.db2.gz MPVLPIQMXJGQFG-KFJHEQQTSA-N -1 0 366.542 5.358 1 30 FKEFRM CCCCCCCS[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000167927625 222557245 /nfs/dbraw/zinc/55/72/45/222557245.db2.gz KCOKBDWYBNXFCM-IZYDRCSDSA-N -1 0 354.556 5.437 1 30 FKEFRM CCCCCCCS[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000167939122 222556962 /nfs/dbraw/zinc/55/69/62/222556962.db2.gz KCOKBDWYBNXFCM-SRMVCGNSSA-N -1 0 354.556 5.437 1 30 FKEFRM C#C[C@H](C[C@@H]1O[C@@H]1CCCCCCCC)[C@@H](C#C)CCCCCCC(=O)[O-] ZINC000169317256 209518895 /nfs/dbraw/zinc/51/88/95/209518895.db2.gz FAIJXZMKXGTJDJ-AFXVXQJMSA-N -1 0 374.565 5.819 1 30 FKEFRM CC(C)Sc1sc(C(=O)[O-])c(Oc2ccc(Cl)cc2)c1C#N ZINC000169329777 206251975 /nfs/dbraw/zinc/25/19/75/206251975.db2.gz QHYLSDKTPRXXTJ-UHFFFAOYSA-N -1 0 353.852 5.264 1 30 FKEFRM COC1=CC(=O)C(=O)C(C[C@]2(C)[C@H](C)CC[C@@]3(C)[C@@H]2CCCC3(C)C)=C1[O-] ZINC000195488099 206332369 /nfs/dbraw/zinc/33/23/69/206332369.db2.gz ZMWPUCGPHZVIMQ-XBRCYRKVSA-N -1 0 374.521 5.140 1 30 FKEFRM CCCCC/C=C/C/C=C/C=C/C=C/[C@@H](S)[C@H](O)CCCC(=O)[O-] ZINC000033954319 220754154 /nfs/dbraw/zinc/75/41/54/220754154.db2.gz IWFOTPBOSHKMBA-JRKRFHNFSA-N -1 0 352.540 5.096 2 30 FKEFRM CCCCC/C=C/C/C=C/C=C/C=C/[C@H](S)[C@@H](O)CCCC(=O)[O-] ZINC000033954320 220754127 /nfs/dbraw/zinc/75/41/27/220754127.db2.gz IWFOTPBOSHKMBA-XLYQMEAESA-N -1 0 352.540 5.096 2 30 FKEFRM