smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#C[C@@H](C(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000001617072 526490441 /nfs/dbraw/zinc/49/04/41/526490441.db2.gz IWOTVRDPOGYOFX-OAHLLOKOSA-N 0 0 409.700 5.632 1 30 HKEFRN COc1cc(Cc2ccc3c(c2C#N)N(C)c2ccccc2S3)cc(OC)c1OC ZINC000001633578 132247167 /nfs/dbraw/zinc/24/71/67/132247167.db2.gz KUWACKAFOGCBMW-UHFFFAOYSA-N 0 0 418.518 5.407 1 30 HKEFRN C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](C)C(C)C)C[C@@H](O)C[C@@H]1O ZINC000003917400 569364340 /nfs/dbraw/zinc/36/43/40/569364340.db2.gz HKXBNHCUPKIYDM-MIOKCKKRSA-N 0 0 412.658 6.612 1 30 world HKEFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 ZINC000004026148 291296829 /nfs/dbraw/zinc/29/68/29/291296829.db2.gz AZXZUBZBLNFUPF-CLGLNXEMSA-N 0 0 412.614 5.922 1 30 biogenic,in-vitro HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@H]2[C@@H](C)CC[C@@H](O)C(C)(C)O ZINC000004097429 560194704 /nfs/dbraw/zinc/19/47/04/560194704.db2.gz FCKJYANJHNLEEP-RCZOQJOOSA-N 0 0 416.646 5.705 1 30 in-vitro HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@H]2[C@H](C)CC[C@@H](O)C(C)(C)O ZINC000004097430 560194712 /nfs/dbraw/zinc/19/47/12/560194712.db2.gz FCKJYANJHNLEEP-BQFCHDCESA-N 0 0 416.646 5.705 1 30 in-vitro HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@H](C)CC[C@@H](O)C(C)(C)O ZINC000004097431 560194731 /nfs/dbraw/zinc/19/47/31/560194731.db2.gz FCKJYANJHNLEEP-NGNDDJBLSA-N 0 0 416.646 5.705 1 30 in-vitro HKEFRN C=C(C)[C@@H](CC=C(C)C)Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1O)CC2=O ZINC000005480772 291281419 /nfs/dbraw/zinc/28/14/19/291281419.db2.gz JUKXEUCJMRWMTL-FYSMJZIKSA-N 0 0 408.494 5.601 1 30 HKEFRN C=C(C)[C@H](CC=C(C)C)Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1O)CC2=O ZINC000005480773 291281691 /nfs/dbraw/zinc/28/16/91/291281691.db2.gz JUKXEUCJMRWMTL-GYCJOSAFSA-N 0 0 408.494 5.601 1 30 HKEFRN CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C ZINC000005760627 291289707 /nfs/dbraw/zinc/28/97/07/291289707.db2.gz WSTYNZDAOAEEKG-GWJSGULQSA-N 0 0 420.593 6.422 1 30 biogenic,in-vivo HKEFRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 ZINC000005763657 560203085 /nfs/dbraw/zinc/20/30/85/560203085.db2.gz QEGQIJLALWETNE-CLGLNXEMSA-N 0 0 410.598 5.698 1 30 in-vitro HKEFRN C=C1CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(=O)C5C)[C@]4(C)CC[C@@]3(C)[C@H]2C1 ZINC000005766037 560203092 /nfs/dbraw/zinc/20/30/92/560203092.db2.gz RUVGAOXZLPFVKY-WNUYLXMCSA-N 0 0 404.594 7.163 1 30 in-vitro HKEFRN C=CCc1ccc(O)c(-c2cc(CC=C)cc([C@H]3C=C(C)CC[C@@H]3C(C)C)c2O)c1 ZINC000005767401 291283003 /nfs/dbraw/zinc/28/30/03/291283003.db2.gz QIWQHZQTBNPZSG-PKTZIBPZSA-N 0 0 402.578 7.318 1 30 biogenic,in-vitro HKEFRN C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000005925645 571690105 /nfs/dbraw/zinc/69/01/05/571690105.db2.gz GHGKPLPBPGYSOO-VJSFXXLFSA-N 0 0 412.702 7.945 1 30 endogenous,in-man HKEFRN N#C[C@H](C(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000006512683 557706179 /nfs/dbraw/zinc/70/61/79/557706179.db2.gz IWOTVRDPOGYOFX-HNNXBMFYSA-N 0 0 409.700 5.632 1 30 HKEFRN Clc1ccc(CO/N=C\c2c(-c3ccccc3)nc3n2CCS3)c(Cl)c1 ZINC000008577963 526949844 /nfs/dbraw/zinc/94/98/44/526949844.db2.gz SFSRKURQYUVABX-JJFYIABZSA-N 0 0 404.322 5.513 1 30 HKEFRN C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@H](O)C(C)(C)O ZINC000012493891 571693937 /nfs/dbraw/zinc/69/39/37/571693937.db2.gz FCKJYANJHNLEEP-XUCUACLUSA-N 0 0 416.646 5.705 1 30 endogenous,in-man HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1/CC[C@]2(C)[C@@H]([C@H](C)CCC[C@@](C)(O)CO)CC[C@H]2C1 ZINC000012495133 571694252 /nfs/dbraw/zinc/69/42/52/571694252.db2.gz WWGCQHXFACVYPT-KIWXYLKDSA-N 0 0 416.646 5.706 1 30 endogenous,in-man HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1/CC[C@]2(C)[C@@H]([C@H](C)CCC[C@](C)(O)CO)CC[C@H]2C1 ZINC000012495137 571694465 /nfs/dbraw/zinc/69/44/65/571694465.db2.gz WWGCQHXFACVYPT-LJAUWDMASA-N 0 0 416.646 5.706 1 30 endogenous,in-man HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@H]2[C@H](C)/C=C/[C@H](C)C(C)(C)O ZINC000012495144 571694415 /nfs/dbraw/zinc/69/44/15/571694415.db2.gz KJKIIUAXZGLUND-BDLDDYQDSA-N 0 0 412.658 6.756 1 30 endogenous,in-man HKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000012495594 571694803 /nfs/dbraw/zinc/69/48/03/571694803.db2.gz VJGNBLOGSXHTLR-QORHGLQKSA-N 0 0 416.646 5.394 1 30 endogenous,in-man HKEFRN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000012495598 571694762 /nfs/dbraw/zinc/69/47/62/571694762.db2.gz VJGNBLOGSXHTLR-FJRVRIDVSA-N 0 0 416.646 5.394 1 30 endogenous,in-man HKEFRN Cc1nn(-c2ccccc2Cl)c(Cl)c1C=NN=c1[nH]c2ccccc2s1 ZINC000013136307 527564245 /nfs/dbraw/zinc/56/42/45/527564245.db2.gz QAGYGSLBDCVOGB-FBHDLOMBSA-N 0 0 402.310 5.543 1 30 HKEFRN CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(O[C@H](C(C)(C)O)C2)C(C(=O)C(C)C)C1=O ZINC000013406142 574413245 /nfs/dbraw/zinc/41/32/45/574413245.db2.gz PJJKEFBNTHAOBF-SFHVURJKSA-N 0 0 416.558 5.119 1 30 endogenous,in-man HKEFRN CC(C)=CCC1(CC=C(C)C)C(=O)C2=C(O[C@@H](C(C)(C)O)C2)C(C(=O)C(C)C)C1=O ZINC000013406146 574413261 /nfs/dbraw/zinc/41/32/61/574413261.db2.gz PJJKEFBNTHAOBF-GOSISDBHSA-N 0 0 416.558 5.119 1 30 endogenous,in-man HKEFRN C=C(C)[C@H]1Cc2c(c(C(=O)CC(C)C)c(O)c3c(-c4ccccc4)cc(=O)oc23)O1 ZINC000013429372 291281681 /nfs/dbraw/zinc/28/16/81/291281681.db2.gz RFHMEYQQYUJGMP-LJQANCHMSA-N 0 0 404.462 5.274 1 30 biogenic,in-vitro HKEFRN CC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)c4ccccc4)CC[C@]3(C)[C@@H]2C(=O)C1=O ZINC000013480800 291287919 /nfs/dbraw/zinc/28/79/19/291287919.db2.gz AMNIHONGCLKGSD-BERHBOFZSA-N 0 0 418.533 5.255 1 30 biogenic,in-vitro HKEFRN C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)c1 ZINC000013485442 291283020 /nfs/dbraw/zinc/28/30/20/291283020.db2.gz WDJOGJXRIXJSCD-GGPAXRDESA-N 0 0 402.578 7.110 1 30 biogenic,in-vitro HKEFRN Cc1ccccc1-c1cc([C@@](O)(CCc2ccccc2)c2cncn2C)ccc1C#N ZINC000013488774 581092533 /nfs/dbraw/zinc/09/25/33/581092533.db2.gz SEZMKJCYZBSCJV-MHZLTWQESA-N 0 0 407.517 5.136 1 30 HKEFRN Cc1ccccc1-c1cc([C@](O)(CCc2ccccc2)c2cncn2C)ccc1C#N ZINC000013488775 581092573 /nfs/dbraw/zinc/09/25/73/581092573.db2.gz SEZMKJCYZBSCJV-HHHXNRCGSA-N 0 0 407.517 5.136 1 30 HKEFRN Cc1ccccc1-c1cc(N(Cc2cncn2C)Cc2cccc(C#N)c2)ccc1C#N ZINC000013489053 581092561 /nfs/dbraw/zinc/09/25/61/581092561.db2.gz DHZKPYBJOKIQKB-UHFFFAOYSA-N 0 0 417.516 5.346 1 30 HKEFRN C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](O)CC(C)(C)O ZINC000013510711 571703119 /nfs/dbraw/zinc/70/31/19/571703119.db2.gz JVBPQHSRTHJMLM-DJPTYJSASA-N 0 0 416.646 5.705 1 30 endogenous,in-man HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(=O)C(C)(C)O ZINC000013510727 560217933 /nfs/dbraw/zinc/21/79/33/560217933.db2.gz DDZHNKIBJQESJA-AHMPPUFCSA-N 0 0 414.630 5.913 1 30 in-vitro HKEFRN CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)c(Cl)c(Cl)c3)C(=O)CC2)cc1 ZINC000013796663 581099715 /nfs/dbraw/zinc/09/97/15/581099715.db2.gz ASRZEXHEXSQIBP-UHFFFAOYSA-N 0 0 415.725 5.324 1 30 HKEFRN CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)[O-])O1 ZINC000014128025 717110160 /nfs/dbraw/zinc/11/01/60/717110160.db2.gz SPDGRWIGMIHIAC-GGAORHGYSA-O 0 0 400.624 5.106 1 30 HKEFRN C=CC(C)(C)c1c2c(c(O)c3c1oc1c(ccc(O)c1OC)c3=O)C=CC(C)(C)O2 ZINC000014584511 291283082 /nfs/dbraw/zinc/28/30/82/291283082.db2.gz XPXBUMXEOVNYQI-UHFFFAOYSA-N 0 0 408.450 5.014 1 30 biogenic,in-vitro HKEFRN C=CC(C)(C)c1c2c(c(O)c3c1oc1c(OC(C)=O)cccc1c3=O)C=CC(C)(C)O2 ZINC000014584517 291283044 /nfs/dbraw/zinc/28/30/44/291283044.db2.gz QWXXUZAEBMQQBV-UHFFFAOYSA-N 0 0 420.461 5.225 1 30 biogenic,in-vitro HKEFRN C=C(C)[C@H]1Cc2c(c(C(=O)[C@@H](C)CC)c(O)c3c(-c4ccccc4)cc(=O)oc23)O1 ZINC000014585986 291281670 /nfs/dbraw/zinc/28/16/70/291281670.db2.gz KGQQWXVECQTEJR-KBXCAEBGSA-N 0 0 404.462 5.274 1 30 biogenic,in-vitro HKEFRN CC(C)=CC[C@@H]1C[C@]2(C)C(=O)[C@@](C(=O)C(C)C)(C(=O)C3=C2OC(C)(C)C=C3)C1(C)C ZINC000014637133 291285354 /nfs/dbraw/zinc/28/53/54/291285354.db2.gz JSVUKSQJGVQKBT-CXAHNHKCSA-N 0 0 412.570 5.378 1 30 biogenic,in-vitro HKEFRN C=CCc1ccc(O)c(-c2cc(CC=C)cc([C@@H]3C=C(C)CC[C@H]3C(C)C)c2O)c1 ZINC000014658169 291283075 /nfs/dbraw/zinc/28/30/75/291283075.db2.gz QIWQHZQTBNPZSG-XZOQPEGZSA-N 0 0 402.578 7.318 1 30 biogenic,in-vitro HKEFRN C=CCc1cc(-c2ccc(O)c(CC=C)c2)c(O)c([C@@H]2C=C(C)CC[C@H]2C(C)C)c1 ZINC000014658182 291283058 /nfs/dbraw/zinc/28/30/58/291283058.db2.gz YOVASQUIMPDASA-UKILVPOCSA-N 0 0 402.578 7.318 1 30 biogenic,in-vitro HKEFRN C=C(C)[C@H]1COc2c(C)cc3oc4c(CC=C(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O ZINC000014697257 560224685 /nfs/dbraw/zinc/22/46/85/560224685.db2.gz MXGMZMKTWCNKRS-OPAMFIHVSA-N 0 0 406.478 5.087 1 30 in-vitro HKEFRN C=C(C)CC[C@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)C(=C)C ZINC000014711674 560224693 /nfs/dbraw/zinc/22/46/93/560224693.db2.gz CBIZXZGHIBJYRA-CMJOXMDJSA-N 0 0 424.493 5.307 1 30 in-vitro HKEFRN C=C1CC[C@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C ZINC000014720242 571721500 /nfs/dbraw/zinc/72/15/00/571721500.db2.gz ZYOCVAPRXVCQQR-PWXYNOGFSA-N 0 0 424.713 8.233 1 30 endogenous,in-man HKEFRN C=C1CC[C@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C ZINC000014720244 571721503 /nfs/dbraw/zinc/72/15/03/571721503.db2.gz ZYOCVAPRXVCQQR-IJROPTHZSA-N 0 0 424.713 8.233 1 30 endogenous,in-man HKEFRN C=C1CC[C@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000014720245 571721622 /nfs/dbraw/zinc/72/16/22/571721622.db2.gz ZYOCVAPRXVCQQR-PUTJVUFMSA-N 0 0 424.713 8.233 1 30 endogenous,in-man HKEFRN C=C1CC[C@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C ZINC000014720247 571722113 /nfs/dbraw/zinc/72/21/13/571722113.db2.gz ZYOCVAPRXVCQQR-XOQZZAHOSA-N 0 0 424.713 8.233 1 30 endogenous,in-man HKEFRN C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1)CC2=O ZINC000014813222 291281709 /nfs/dbraw/zinc/28/17/09/291281709.db2.gz HWMUITXPRSEDHI-JPYJTQIMSA-N 0 0 422.521 5.904 1 30 biogenic,in-vitro HKEFRN C=C(C)CC[C@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O)C(=C)C ZINC000014813228 560226521 /nfs/dbraw/zinc/22/65/21/560226521.db2.gz NPTHXJUVZWZDJB-HXOBKFHXSA-N 0 0 408.494 5.601 1 30 in-vitro HKEFRN COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)C1C(=O)C=Cc1ccccc1 ZINC000014824578 291293056 /nfs/dbraw/zinc/29/30/56/291293056.db2.gz FHECBCWIVGBBEG-OKCWMKPZSA-N 0 0 406.522 5.893 1 30 biogenic,in-vitro HKEFRN C=C1c2ccoc2C[C@@H]2[C@H]1C[C@@H](OC(=O)c1ccccc1)[C@@]1(O)C(C)(C)CCC[C@]21C ZINC000014884125 291282977 /nfs/dbraw/zinc/28/29/77/291282977.db2.gz CAKOAOJDETWCQH-GOMPUXTASA-N 0 0 420.549 5.658 1 30 biogenic,in-vitro HKEFRN C=C1CC[C@@H](O)C(C)(C)[C@H]1CC/C(C)=C/CC[C@@]1(C)CCc2cc(O)cc(C)c2O1 ZINC000014884452 291282321 /nfs/dbraw/zinc/28/23/21/291282321.db2.gz PEGSMXNXCHMFEB-SJDIIHMBSA-N 0 0 412.614 6.644 1 30 biogenic,in-vitro HKEFRN N#Cc1cn(Cc2cncn2Cc2ccc(C#N)cc2)cc1-c1cccc2ccccc21 ZINC000014955829 581101042 /nfs/dbraw/zinc/10/10/42/581101042.db2.gz CEZJCWXBAUAEHP-UHFFFAOYSA-N 0 0 413.484 5.345 1 30 HKEFRN COc1ccc2c3c(c(=O)oc2c1)[C@H](C)[C@@](C)(CCCC(C)=CC(=O)C=C(C)C)O3 ZINC000015120175 291295555 /nfs/dbraw/zinc/29/55/55/291295555.db2.gz CFWNWDVCOMJDMK-AWTKAZDYSA-N 0 0 410.510 5.708 1 30 biogenic,in-vitro HKEFRN CC(C)=CCC/C(C)=C/C[C@@]1(C)C(=O)C(CC=C(C)C)=C2O[C@H](C)CC(=O)C2C1=O ZINC000015120554 291283892 /nfs/dbraw/zinc/28/38/92/291283892.db2.gz UCPJRAZQSDHPEC-YDAPUKMYSA-N 0 0 412.570 6.459 1 30 biogenic,in-vitro HKEFRN CC(C)=CCC/C(C)=C/C[C@@]1(C)C(=O)C(CC=C(C)C)C(=O)C2=C1O[C@H](C)CC2=O ZINC000015120558 291283884 /nfs/dbraw/zinc/28/38/84/291283884.db2.gz ISUDURLJZPCYDL-YDAPUKMYSA-N 0 0 412.570 6.459 1 30 biogenic,in-vitro HKEFRN CC(C)=CCC/C(C)=C/C[C@]1(C)C(=O)C(CC=C(C)C)C(=O)C2=C1O[C@H](C)CC2=O ZINC000015120560 291283891 /nfs/dbraw/zinc/28/38/91/291283891.db2.gz ISUDURLJZPCYDL-HZTFXJDUSA-N 0 0 412.570 6.459 1 30 biogenic,in-vitro HKEFRN C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1c(O)cccc1O)CC2=O ZINC000015212488 560229305 /nfs/dbraw/zinc/22/93/05/560229305.db2.gz FPUREMWTZVLZBZ-QRQCRPRQSA-N 0 0 424.493 5.307 1 30 in-vitro HKEFRN C=CC(C)(C)[C@@]12CC[N+](C)([O-])[C@@H]1Nc1cc(Br)c(CC=C(C)C)cc12 ZINC000015217243 717111149 /nfs/dbraw/zinc/11/11/49/717111149.db2.gz UGQSLSFEIKPFGY-WXFOFVMLSA-N 0 0 405.380 5.508 1 30 HKEFRN C=CC(C)(C)c1cc(O)c2oc3c4oc(C(C)(C)OC)cc4ccc3c(=O)c2c1O ZINC000015252053 560229618 /nfs/dbraw/zinc/22/96/18/560229618.db2.gz OZJCGTVVJDALBR-UHFFFAOYSA-N 0 0 408.450 5.449 1 30 in-vitro HKEFRN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)CCCN2C ZINC000019911077 132470079 /nfs/dbraw/zinc/47/00/79/132470079.db2.gz WDKMRWHYOASBJV-OMSIWZRRSA-N 0 0 408.542 5.076 1 30 HKEFRN CCCCC(=C(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)OC)cc1 ZINC000028091697 581094982 /nfs/dbraw/zinc/09/49/82/581094982.db2.gz GTDOJZMTDFGYAD-UHFFFAOYSA-N 0 0 406.547 6.171 1 30 HKEFRN Cn1cncc1CN(c1ccc(C#N)c(-c2cccc3ccccc32)c1)C1CCCCC1 ZINC000028769259 581099980 /nfs/dbraw/zinc/09/99/80/581099980.db2.gz CVCCWHNZLSJYQW-UHFFFAOYSA-N 0 0 420.560 6.451 1 30 HKEFRN CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2c1CCCN2C ZINC000028822642 132494046 /nfs/dbraw/zinc/49/40/46/132494046.db2.gz WXJPHGUKYWDHIA-QOCHGBHMSA-N 0 0 419.685 5.704 1 30 HKEFRN COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc(C)cc(C)c1C#N)C(F)(F)F ZINC000028862558 581100231 /nfs/dbraw/zinc/10/02/31/581100231.db2.gz QEMGULFBAZGYKI-QFIPXVFZSA-N 0 0 423.450 5.527 1 30 HKEFRN COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc(C)cc(C)c1C#N)C(F)(F)F ZINC000028862560 581100322 /nfs/dbraw/zinc/10/03/22/581100322.db2.gz QEMGULFBAZGYKI-JOCHJYFZSA-N 0 0 423.450 5.527 1 30 HKEFRN Cc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc([C@@H](C)C#N)cc1 ZINC000029127406 581091626 /nfs/dbraw/zinc/09/16/26/581091626.db2.gz HFNJWNHCEQNJQQ-SFHVURJKSA-N 0 0 413.484 5.304 1 30 HKEFRN Cc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc([C@H](C)C#N)cc1 ZINC000029127407 581091697 /nfs/dbraw/zinc/09/16/97/581091697.db2.gz HFNJWNHCEQNJQQ-GOSISDBHSA-N 0 0 413.484 5.304 1 30 HKEFRN C=C[C@H](CCc1ccccc1)CC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1 ZINC000029342097 581095299 /nfs/dbraw/zinc/09/52/99/581095299.db2.gz GXVIGVLZKIVXMN-OAQYLSRUSA-N 0 0 404.500 6.763 1 30 HKEFRN C=C[C@@H](CCc1ccccc1)CC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1 ZINC000029342100 581095275 /nfs/dbraw/zinc/09/52/75/581095275.db2.gz GXVIGVLZKIVXMN-NRFANRHFSA-N 0 0 404.500 6.763 1 30 HKEFRN C=C1CCCC[C@H]1[C@@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000029415687 581092500 /nfs/dbraw/zinc/09/25/00/581092500.db2.gz NZPCXKZTDCQMHF-DWXRJYCRSA-N 0 0 401.550 7.150 1 30 HKEFRN C=C1CCCC[C@H]1[C@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000029415690 581092479 /nfs/dbraw/zinc/09/24/79/581092479.db2.gz NZPCXKZTDCQMHF-WXTAPIANSA-N 0 0 401.550 7.150 1 30 HKEFRN C=C1CCCC[C@@H]1[C@@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000029415693 581092581 /nfs/dbraw/zinc/09/25/81/581092581.db2.gz NZPCXKZTDCQMHF-QYBDOPJKSA-N 0 0 401.550 7.150 1 30 HKEFRN C=C1CCCC[C@@H]1[C@H]1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 ZINC000029415696 581092473 /nfs/dbraw/zinc/09/24/73/581092473.db2.gz NZPCXKZTDCQMHF-HFJWLAOPSA-N 0 0 401.550 7.150 1 30 HKEFRN C=C1CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(=O)C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000031761332 291282628 /nfs/dbraw/zinc/28/26/28/291282628.db2.gz RUVGAOXZLPFVKY-IPTPSVHJSA-N 0 0 404.594 7.163 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000032790402 571744337 /nfs/dbraw/zinc/74/43/37/571744337.db2.gz DWSFAVOTORHAAL-JOCHJYFZSA-O 0 0 414.651 5.951 1 30 endogenous,in-man HKEFRN CCCCCC/C=C/CCCCCCCCCCO[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000032790513 717120808 /nfs/dbraw/zinc/12/08/08/717120808.db2.gz FYTSXCMSQVVSOE-LTDXDOBXSA-O 0 0 412.679 6.590 1 30 in-vivo HKEFRN CCCCCC/C=C/CCCCCCCCCCO[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000032790517 717120816 /nfs/dbraw/zinc/12/08/16/717120816.db2.gz FYTSXCMSQVVSOE-NFPSEPLVSA-O 0 0 412.679 6.590 1 30 in-vivo HKEFRN CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO ZINC000032840853 571745467 /nfs/dbraw/zinc/74/54/67/571745467.db2.gz DNULQWTYMFQUHB-UHFFFAOYSA-N 0 0 414.671 6.705 1 30 endogenous,in-man HKEFRN CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CO)CO ZINC000032840854 571745331 /nfs/dbraw/zinc/74/53/31/571745331.db2.gz TZDOBCZHGBGJLS-KTKRTIGZSA-N 0 0 412.655 6.481 1 30 endogenous,in-man HKEFRN COc1cc(C=NNc2nc3ccccc3s2)ccc1OC(=O)c1ccccc1F ZINC000033721500 522007316 /nfs/dbraw/zinc/00/73/16/522007316.db2.gz AVHKYPAXEWRMIX-CFRMEGHHSA-N 0 0 421.453 5.109 1 30 HKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000033820604 574414092 /nfs/dbraw/zinc/41/40/92/574414092.db2.gz RSMKYRDCCSNYFM-AAGDOFLISA-N 0 0 412.702 7.801 1 30 endogenous,in-man HKEFRN C=C(C)[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC ZINC000033820608 571747134 /nfs/dbraw/zinc/74/71/34/571747134.db2.gz ZTJFINKUHDHOSM-PHZDYDNGSA-N 0 0 410.686 7.721 1 30 endogenous,in-man HKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C ZINC000033820609 571747159 /nfs/dbraw/zinc/74/71/59/571747159.db2.gz QXDHYSHOINNEAZ-HSIBUNQISA-N 0 0 412.702 7.945 1 30 endogenous,in-man HKEFRN C[C@H]1C(=O)C=C[C@H]2[C@]3(C)CC[C@@]4(C)[C@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000033831236 291296207 /nfs/dbraw/zinc/29/62/07/291296207.db2.gz MBWGRAHRCWMYAX-ALUHWYCLSA-N 0 0 424.713 8.233 1 30 biogenic,in-vitro HKEFRN C=C(C)[C@H](CC=C(C)C)Cc1c(O)c2c(O)cc(-c3ccc(O)cc3O)oc-2cc1=O ZINC000033832197 291281729 /nfs/dbraw/zinc/28/17/29/291281729.db2.gz BEKAYYCNIPENDS-OAHLLOKOSA-N 0 0 422.477 5.374 1 30 biogenic,in-vitro HKEFRN Cc1nc(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1-c1ccccc1 ZINC000034402068 581094618 /nfs/dbraw/zinc/09/46/18/581094618.db2.gz LGYPNWMTVBKIJM-FOCLMDBBSA-N 0 0 423.516 5.287 1 30 HKEFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)=CC=C1C(=O)C(=O)CC(C)C1=O ZINC000034517876 291283549 /nfs/dbraw/zinc/28/35/49/291283549.db2.gz UIUVNWSNDJMLEF-VOLDSXALSA-N 0 0 410.598 7.432 1 30 biogenic,in-vitro HKEFRN C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccccc1O)CC2=O ZINC000034517988 291281413 /nfs/dbraw/zinc/28/14/13/291281413.db2.gz NREGVTHCHKOXLC-SBUREZEXSA-N 0 0 422.521 5.904 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCc1cccc2c1C[C@@H](CO)OC(=O)[C@H](C(C)C)N2C ZINC000034800310 581095298 /nfs/dbraw/zinc/09/52/98/581095298.db2.gz OYPYXQXNEBSSGB-URXFXBBRSA-N 0 0 403.607 5.291 1 30 HKEFRN C=C[C@@](C)(O)C[C@H](/C=C(\C)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O ZINC000035455448 519298927 /nfs/dbraw/zinc/29/89/27/519298927.db2.gz FRODFPSMCRXVNY-VEUGPDNFSA-N 0 0 406.563 5.206 1 30 HKEFRN C=C[C@@](C)(O)C[C@@H](/C=C(\C)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O ZINC000035455458 519298776 /nfs/dbraw/zinc/29/87/76/519298776.db2.gz FRODFPSMCRXVNY-GKPGKSNJSA-N 0 0 406.563 5.206 1 30 HKEFRN CCCCCOC[C@@H]1C[C@H](CC(C)N=Nc2nc(-c3ccccc3)cs2)C(=O)O1 ZINC000036108068 520245643 /nfs/dbraw/zinc/24/56/43/520245643.db2.gz DVUVPUFNMDMYJB-QKYNOIMASA-N 0 0 415.559 5.127 1 30 HKEFRN CCCCCOC[C@H]1C[C@H](CC(C)N=Nc2nc(-c3ccccc3)cs2)C(=O)O1 ZINC000036108069 520246211 /nfs/dbraw/zinc/24/62/11/520246211.db2.gz DVUVPUFNMDMYJB-XJFPHTKVSA-N 0 0 415.559 5.127 1 30 HKEFRN CCOc1ccc(/C=N/c2ccc(/C=C/c3ccnc4ccccc34)cc2)cc1OCC ZINC000036382769 558799668 /nfs/dbraw/zinc/79/96/68/558799668.db2.gz WUSYBEQFPKYTNQ-UJKQFUEXSA-N 0 0 422.528 6.953 1 30 HKEFRN CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCCc3ccccc3)cc2C1=O ZINC000036472962 581098206 /nfs/dbraw/zinc/09/82/06/581098206.db2.gz GRNJWSWEMSYMHQ-UHFFFAOYSA-N 0 0 412.485 5.260 1 30 HKEFRN CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000038900930 571754025 /nfs/dbraw/zinc/75/40/25/571754025.db2.gz XWHBTBBUPBKDBB-IZDHLYCQSA-N 0 0 424.669 7.188 1 30 endogenous,in-man HKEFRN CC(C)C1=CC2=CC=C3C(C)(C)[C@@H](OC(=O)c4ccccc4)CC[C@]3(C)C2C(=O)C1=O ZINC000038939526 291287915 /nfs/dbraw/zinc/28/79/15/291287915.db2.gz KCFFKDXTABUTPF-IDISGSTGSA-N 0 0 418.533 5.882 1 30 biogenic,in-vitro HKEFRN CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@H](CO)CC[C@]3(C)CC[C@]12C ZINC000038939738 291289704 /nfs/dbraw/zinc/28/97/04/291289704.db2.gz RRKSDDREVOXSJD-VOEASNBBSA-N 0 0 422.609 6.215 1 30 biogenic,in-vitro HKEFRN CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3 ZINC000040165490 574414664 /nfs/dbraw/zinc/41/46/64/574414664.db2.gz MHYWFGFPMGLYBL-HFSHLDMRSA-N 0 0 414.674 6.958 1 30 endogenous,in-man HKEFRN CC1=CC(C)(C)Nc2ccc3c(c21)[C@H]([C@H]1CCC[C@@]2(C)O[C@@H]12)Oc1c(F)cc(F)cc1-3 ZINC000040379361 581093001 /nfs/dbraw/zinc/09/30/01/581093001.db2.gz ZQAXPAQOUWPHMI-PYTIWUIXSA-N 0 0 423.503 6.630 1 30 HKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C ZINC000040394515 291281999 /nfs/dbraw/zinc/28/19/99/291281999.db2.gz WOOKNJANWWBKHW-TURLQYGPSA-N 0 0 414.674 6.527 1 30 biogenic,in-vitro HKEFRN CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](CO)CC[C@]3(C)CC[C@]12C ZINC000040431237 291289705 /nfs/dbraw/zinc/28/97/05/291289705.db2.gz RRKSDDREVOXSJD-TXARQUJHSA-N 0 0 422.609 6.215 1 30 biogenic,in-vitro HKEFRN C[C@H]1C(=O)C=C[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000040874254 291296218 /nfs/dbraw/zinc/29/62/18/291296218.db2.gz MBWGRAHRCWMYAX-SVRPQWSVSA-N 0 0 424.713 8.233 1 30 biogenic,in-vitro HKEFRN CC[C@@H](c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000042989959 581097590 /nfs/dbraw/zinc/09/75/90/581097590.db2.gz PJVZVXZGMSGYOI-IBGZPJMESA-N 0 0 400.313 5.151 1 30 HKEFRN CC[C@H](c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 ZINC000042989961 581097547 /nfs/dbraw/zinc/09/75/47/581097547.db2.gz PJVZVXZGMSGYOI-LJQANCHMSA-N 0 0 400.313 5.151 1 30 HKEFRN Cc1nc([C@@H](C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)cs1 ZINC000043022394 581094429 /nfs/dbraw/zinc/09/44/29/581094429.db2.gz YXFZNSZDZKRXGZ-CYBMUJFWSA-N 0 0 402.350 6.398 1 30 HKEFRN Cc1nc([C@H](C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)cs1 ZINC000043022396 581094435 /nfs/dbraw/zinc/09/44/35/581094435.db2.gz YXFZNSZDZKRXGZ-ZDUSSCGKSA-N 0 0 402.350 6.398 1 30 HKEFRN CCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+]1(C)CCOCC1 ZINC000043285340 717128876 /nfs/dbraw/zinc/12/88/76/717128876.db2.gz OTNXTWBJUVVYJA-UHFFFAOYSA-O 0 0 422.567 5.298 1 30 HKEFRN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])COCC[N+](C)(C)C ZINC000043382045 717129035 /nfs/dbraw/zinc/12/90/35/717129035.db2.gz OEPSQMXBYINFSC-UHFFFAOYSA-O 0 0 422.611 6.350 1 30 HKEFRN CCCCCCCCCCCCCCCO[P@@](=O)([O-])COCC[N+](C)(C)C ZINC000043382055 717128973 /nfs/dbraw/zinc/12/89/73/717128973.db2.gz IUTXMHAFZIDHLX-UHFFFAOYSA-O 0 0 408.584 5.960 1 30 HKEFRN C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000043743187 560085533 /nfs/dbraw/zinc/08/55/33/560085533.db2.gz GRBHNQFQFHLCHO-UZLGCYDTSA-N 0 0 424.713 8.233 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+]1(C)CCCCC1 ZINC000043833706 717129220 /nfs/dbraw/zinc/12/92/20/717129220.db2.gz AQPKPXKPCLVPGW-UHFFFAOYSA-O 0 0 420.595 6.452 1 30 HKEFRN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])NCC[N+](C)(C)C ZINC000044404806 717129455 /nfs/dbraw/zinc/12/94/55/717129455.db2.gz IBRCDWJJIFBJRZ-UHFFFAOYSA-O 0 0 407.600 5.881 1 30 HKEFRN CCCCCCCCCCCCCCCCCC[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000044405210 717129287 /nfs/dbraw/zinc/12/92/87/717129287.db2.gz RAVBWVAACCEHFY-UHFFFAOYSA-O 0 0 420.639 7.156 1 30 HKEFRN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])CCC[N+](C)(C)C ZINC000044406280 717129239 /nfs/dbraw/zinc/12/92/39/717129239.db2.gz YYLUBHGWMZZOAU-UHFFFAOYSA-O 0 0 406.612 6.766 1 30 HKEFRN CC(C)[C@@]1(c2cccs2)OCC(=S)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21 ZINC000045498440 581095087 /nfs/dbraw/zinc/09/50/87/581095087.db2.gz MQKFQQKZVWPIOR-HSZRJFAPSA-N 0 0 422.550 6.095 1 30 HKEFRN CC(C)[C@]1(c2cccs2)OCC(=S)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21 ZINC000045498442 581095059 /nfs/dbraw/zinc/09/50/59/581095059.db2.gz MQKFQQKZVWPIOR-QHCPKHFHSA-N 0 0 422.550 6.095 1 30 HKEFRN Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCc1ccccc1 ZINC000049110267 581092620 /nfs/dbraw/zinc/09/26/20/581092620.db2.gz ZKDXRRPJVSHVTP-FOCLMDBBSA-N 0 0 423.516 5.287 1 30 HKEFRN CCCCCCCCCCCCC[C@@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1 ZINC000049881788 291291448 /nfs/dbraw/zinc/29/14/48/291291448.db2.gz UAFRNLHPKTXIOW-GSLIJJQTSA-N 0 0 418.618 6.168 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCCCC[C@@H]1C[C@H](O)C[C@]2(CCC3(C=CC(=O)C=C3)O2)O1 ZINC000049881836 291291449 /nfs/dbraw/zinc/29/14/49/291291449.db2.gz UAFRNLHPKTXIOW-BFLUCZKCSA-N 0 0 418.618 6.168 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCCCC[C@H]1C[C@@H](O)C[C@]2(CCC3(C=CC(=O)C=C3)O2)O1 ZINC000049881925 291291454 /nfs/dbraw/zinc/29/14/54/291291454.db2.gz UAFRNLHPKTXIOW-RMTZWNOUSA-N 0 0 418.618 6.168 1 30 biogenic,in-vitro HKEFRN C=C(C)[C@H](C=C(C)C)Cc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2O)c1O ZINC000059588768 291281417 /nfs/dbraw/zinc/28/14/17/291281417.db2.gz XHQHYVKZCPBBIY-UGAXZCSASA-N 0 0 424.493 5.115 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O ZINC000062240029 571771567 /nfs/dbraw/zinc/77/15/67/571771567.db2.gz LVXORIXZNUNHGQ-UHFFFAOYSA-N 0 0 408.755 10.348 1 30 endogenous,in-man HKEFRN CCCCCCCCCCCCCCCCCC(=O)[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000064548593 717132728 /nfs/dbraw/zinc/13/27/28/717132728.db2.gz YNGUKBYFKDFGFD-QHCPKHFHSA-O 0 0 412.679 6.614 1 30 HKEFRN CCCCCCCCCCCCCCCCCC(=O)[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000064548594 717132671 /nfs/dbraw/zinc/13/26/71/717132671.db2.gz YNGUKBYFKDFGFD-HSZRJFAPSA-O 0 0 412.679 6.614 1 30 HKEFRN C=C1CC[C@@H]2[C@](C)(CC[C@@H]3[C@@]4(C)CC[C@@]5(C)CCC(C)(C)C[C@H]5[C@]4(C)CC[C@@]23C)[C@H]1C ZINC000069482364 291282641 /nfs/dbraw/zinc/28/26/41/291282641.db2.gz YTEACZLCAYGMIB-BVWJFVRUSA-N 0 0 424.757 9.444 1 30 biogenic,in-vitro HKEFRN C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]21C ZINC000069482456 290669092 /nfs/dbraw/zinc/66/90/92/290669092.db2.gz VEVKLOLYYQLRRV-BOQUFQCFSA-N 0 0 424.713 8.233 1 30 biogenic,in-vitro HKEFRN CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C ZINC000069482515 291289716 /nfs/dbraw/zinc/28/97/16/291289716.db2.gz WSTYNZDAOAEEKG-HKEHARRLSA-N 0 0 420.593 6.422 1 30 biogenic,in-vitro HKEFRN C=C(C)[C@@H](C)CC[C@]1(C)CC[C@]2(C)C(=CC[C@H]3[C@H]2CC[C@@H]2C(C)(C)CCC[C@@]23C)C1 ZINC000070451157 291281109 /nfs/dbraw/zinc/28/11/09/291281109.db2.gz RCKVQCIIGWDRSO-GAUSYYEPSA-N 0 0 410.730 9.364 1 30 biogenic,in-vitro HKEFRN C=C1CCCC(C)(C)[C@H]1/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000070454385 291282281 /nfs/dbraw/zinc/28/22/81/291282281.db2.gz OGKHUFGVOZHFCN-YAJYYYAMSA-N 0 0 400.691 8.089 1 30 biogenic,in-vitro HKEFRN CC[C@@H](/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000070454547 291292477 /nfs/dbraw/zinc/29/24/77/291292477.db2.gz XWHBTBBUPBKDBB-KCZXCXRESA-N 0 0 424.669 7.188 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCCCCCCC(=O)OC/C=C/c1ccc(O)c(OC)c1 ZINC000070454880 291291017 /nfs/dbraw/zinc/29/10/17/291291017.db2.gz YIBOXUZUHGOJRD-WUKNDPDISA-N 0 0 418.618 7.439 1 30 biogenic,in-vitro HKEFRN CCCCCCCCC[C@@H]1C[C@@H](CCc2ccc(O)c(OC)c2)O[C@@](C)(OC)O1 ZINC000070455556 291291620 /nfs/dbraw/zinc/29/16/20/291291620.db2.gz WWPGGLGQAKDKQO-LGVFNWMJSA-N 0 0 408.579 5.968 1 30 biogenic,in-vitro HKEFRN CCCCCCC[C@H](C[C@H](CCc1ccc(OC)c(OC)c1)OC(C)=O)OC(C)=O ZINC000070455581 291291578 /nfs/dbraw/zinc/29/15/78/291291578.db2.gz DECFQJRGLCQZIS-YADHBBJMSA-N 0 0 422.562 5.250 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCCCOCCCO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000073417610 717134426 /nfs/dbraw/zinc/13/44/26/717134426.db2.gz PMGDJIDELZDRLM-UHFFFAOYSA-O 0 0 410.556 5.154 1 30 HKEFRN CCCCCCCCCCCCCCC[C@]1(O)C[N+](C)(C)C[C@H](CC(=O)[O-])O1 ZINC000085426375 717136476 /nfs/dbraw/zinc/13/64/76/717136476.db2.gz SPDGRWIGMIHIAC-JTHBVZDNSA-O 0 0 400.624 5.106 1 30 HKEFRN CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@H](CC(=O)[O-])O1 ZINC000085426377 717136334 /nfs/dbraw/zinc/13/63/34/717136334.db2.gz SPDGRWIGMIHIAC-GMAHTHKFSA-O 0 0 400.624 5.106 1 30 HKEFRN CCCCCCCCCCCCCCC[C@]1(O)C[N+](C)(C)C[C@@H](CC(=O)[O-])O1 ZINC000085426378 717136446 /nfs/dbraw/zinc/13/64/46/717136446.db2.gz SPDGRWIGMIHIAC-FYYLOGMGSA-O 0 0 400.624 5.106 1 30 HKEFRN CCCCCC/C=C\CCCC[C@H](CC[NH3+])[C@H](CCc1ccccc1)CC(=O)[O-] ZINC000085505882 291290864 /nfs/dbraw/zinc/29/08/64/291290864.db2.gz JUYQJHAZODLQQW-CNECZXMQSA-N 0 0 401.635 6.762 1 30 biogenic,in-vitro HKEFRN CCCCCC/C=C\C[C@@H](CCc1ccccc1)CC[C@H](CC[NH3+])CCC(=O)[O-] ZINC000085505982 291291052 /nfs/dbraw/zinc/29/10/52/291291052.db2.gz CDRLCYYCAGZCRV-DBFYEMIUSA-N 0 0 401.635 6.762 1 30 biogenic,in-vitro HKEFRN CCCCCC/C=C\CCC[C@H](C[NH2+]C)C[C@H](CCc1ccccc1)CC(=O)[O-] ZINC000085505991 291291047 /nfs/dbraw/zinc/29/10/47/291291047.db2.gz KPZHKUISZVYTHC-AXZOROFTSA-N 0 0 401.635 6.633 1 30 biogenic,in-vitro HKEFRN CCCCCC/C=C\C[C@H](CCc1ccccc1)C[C@H](CCCC(=O)[O-])C[NH2+]C ZINC000085506107 291291004 /nfs/dbraw/zinc/29/10/04/291291004.db2.gz XUONMTFCLYQSQB-MWVGEBDGSA-N 0 0 401.635 6.633 1 30 biogenic,in-vitro HKEFRN CCCCCCCC[C@H](C=Cc1ccccc1)CC[C@H](C=CC(=O)[O-])NC1=[NH+]CC=C1 ZINC000085510370 291291592 /nfs/dbraw/zinc/29/15/92/291291592.db2.gz DZOCJORXGULUCQ-JSGPKIFZSA-N 0 0 421.605 7.082 1 30 biogenic,in-vitro HKEFRN CCCCCCCC[C@H](/C=C/c1ccccc1)CCC/C(=C/C(=O)[O-])CNC(N)=[NH2+] ZINC000085510390 291291586 /nfs/dbraw/zinc/29/15/86/291291586.db2.gz QSOBAZKJFHGXJX-LKXOAANMSA-N 0 0 413.606 5.521 1 30 biogenic,in-vitro HKEFRN CCCCCCCC[C@H](CC[C@H](C=CC(=O)[O-])NC1=[NH+]CC=C1)Cc1ccccc1 ZINC000085510444 291291625 /nfs/dbraw/zinc/29/16/25/291291625.db2.gz NRBHIAVGJGXTDR-UOHVFGCFSA-N 0 0 409.594 6.612 1 30 biogenic,in-vitro HKEFRN CCCCCCCC[C@H](CC[C@H](C=CC(=O)[O-])NC1=[NH+]CC=C1)C1CCCCC1 ZINC000085510448 291291600 /nfs/dbraw/zinc/29/16/00/291291600.db2.gz TYBVNCMGPYJIPL-KHZUJUORSA-N 0 0 401.615 6.949 1 30 biogenic,in-vitro HKEFRN CCCCCCCC[C@H](CCC/C(=C/C(=O)[O-])CNC(N)=[NH2+])Cc1ccccc1 ZINC000085510490 291291596 /nfs/dbraw/zinc/29/15/96/291291596.db2.gz PBZPBRHFADUMCI-QUPCICMCSA-N 0 0 401.595 5.051 1 30 biogenic,in-vitro HKEFRN C=C(CC/C=C(\C)CCC=C(C)C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]21C ZINC000085511958 291282018 /nfs/dbraw/zinc/28/20/18/291282018.db2.gz HKMNNTWBKGKUAB-HDXJTGGOSA-N 0 0 410.730 9.674 1 30 biogenic,in-vitro HKEFRN CC1(C)CCC2=C(C1)C1=CC[C@H]3[C@@](C)(CC[C@@H]4C(C)(C)[C@H](O)CC[C@@]34C)[C@]1(C)CC2=O ZINC000085529873 291288688 /nfs/dbraw/zinc/28/86/88/291288688.db2.gz YBMSCCGVVSSARE-JGVXXVJESA-N 0 0 424.669 7.022 1 30 biogenic,in-vitro HKEFRN C=C1C=C2[C@@]3(CCC4(CCCC4)[C@@H]3CO)CC3(CCCC3)[C@H](C)[C@@]2(C)[C@H]2[C@@H]1C2(C)C ZINC000085545184 291282014 /nfs/dbraw/zinc/28/20/14/291282014.db2.gz NVJJHEZLHOXYFY-ZEKZTEPWSA-N 0 0 408.670 7.310 1 30 biogenic,in-vitro HKEFRN C=C1C=C2[C@]3(CC[C@@H](C[C@H](CO)Cc4ccccc4)C3)CC[C@H](C)[C@@]2(C)[C@H]2[C@@H]1C2(C)C ZINC000085545187 291281991 /nfs/dbraw/zinc/28/19/91/291281991.db2.gz JTVMDZZWVSUCJZ-CRPWPCBBSA-N 0 0 418.665 7.219 1 30 biogenic,in-vitro HKEFRN C=C1C=C2[C@]3(CCC4(CCCC4)[C@@H]3CO)CC[C@H](C3CCCCC3)[C@@]2(C)[C@H]2[C@@H]1C2(C)C ZINC000085545206 291282008 /nfs/dbraw/zinc/28/20/08/291282008.db2.gz CAEPUEHTCHMZGE-KTACUXKOSA-N 0 0 422.697 7.701 1 30 biogenic,in-vitro HKEFRN C=C1C[C@@]2(CC[C@@H](CC[C@@]3(O)CCC[C@@H](O)C3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C ZINC000085547141 291282975 /nfs/dbraw/zinc/28/29/75/291282975.db2.gz SPODLYSXZZULAJ-PLBXSLRGSA-N 0 0 416.646 5.779 1 30 biogenic,in-vitro HKEFRN C=C1C[C@@]2(CC[C@@H](CCC3(O)CCCCC3)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C ZINC000085547202 291282639 /nfs/dbraw/zinc/28/26/39/291282639.db2.gz CTGZKETZFACDNN-LRZWWFQQSA-N 0 0 400.647 6.808 1 30 biogenic,in-vitro HKEFRN C=C1C[C@]2(CC[C@]3(CCC[C@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C1CCCC1 ZINC000085547226 291282978 /nfs/dbraw/zinc/28/29/78/291282978.db2.gz VXRPJKGIDFYDRR-OXINFASPSA-N 0 0 412.658 6.666 1 30 biogenic,in-vitro HKEFRN C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C=C[C@@]23CC[C@]2(C3)CC[C@@H]3CCC[C@@]34CCC[C@@]42O)C1 ZINC000085550094 291281410 /nfs/dbraw/zinc/28/14/10/291281410.db2.gz PICKXHSOOYKZFV-CWKSBNIQSA-N 0 0 420.681 7.907 1 30 biogenic,in-vitro HKEFRN C=C(C)[C@@H]1CC[C@@]23CC=C[C@@H]4[C@@H]([C@]5(O)CCCC56CCCC6)CC[C@]42C=CC(C)=C3C1 ZINC000085550120 291281416 /nfs/dbraw/zinc/28/14/16/291281416.db2.gz CIVUQBDOELXVMV-CLCVKKBKSA-N 0 0 418.665 7.683 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCCCCCCc1cc(O)c2c(O)c(C)c(=O)c(C)c-2o1 ZINC000085568654 291291451 /nfs/dbraw/zinc/29/14/51/291291451.db2.gz ILKFCMDDJGQPBJ-UHFFFAOYSA-N 0 0 416.602 7.455 1 30 biogenic,in-vitro HKEFRN CC#Cc1ccc(-c2ccc(C(=O)[C@H]3[C@@H]4C=CC(=O)C[C@@H]4CC34CCCC4)s2)s1 ZINC000085592354 291283409 /nfs/dbraw/zinc/28/34/09/291283409.db2.gz XRZSJKTVNHDKOE-ZDWFVDTJSA-N 0 0 420.599 6.855 1 30 biogenic,in-vitro HKEFRN CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@@H]4C=c5ccccc5=C[C@@H]34)s2)s1 ZINC000085592360 291283402 /nfs/dbraw/zinc/28/34/02/291283402.db2.gz LWMDMGHSLOAGKX-CEMLEFRQSA-N 0 0 414.595 5.338 1 30 biogenic,in-vitro HKEFRN C=C(C)[C@@H]1CC[C@@]23[C@@H](O)CC[C@@H](C)[C@]2(C)[C@H](O)C[C@@H](C)[C@H]3[C@H]1c1c[nH]c2ccccc21 ZINC000085596841 291281423 /nfs/dbraw/zinc/28/14/23/291281423.db2.gz KHMAONVROPNUDX-PHLGNYFESA-N 0 0 421.625 6.038 1 30 HKEFRN C=C1C(=O)C(OC(C)=O)=C(CCCCCCCCC/C=C\CCCC)C(=O)C1OC ZINC000085602716 291290880 /nfs/dbraw/zinc/29/08/80/291290880.db2.gz BYLDTQOHQOUHQH-HJWRWDBZSA-N 0 0 418.574 6.133 1 30 biogenic,in-vitro HKEFRN CCCC/C=C\CCCCCCCCC=C1C(=O)C(OC(C)=O)=C(C)C(=O)C1OC ZINC000085602717 291290873 /nfs/dbraw/zinc/29/08/73/291290873.db2.gz GQGSZVZNLTULMP-HJWRWDBZSA-N 0 0 418.574 6.133 1 30 biogenic,in-vitro HKEFRN CCC/C(=C/C(=O)CCc1cc(OC2CCCC2)c(O)cc1Cc1ccccc1)CO ZINC000085625187 291290607 /nfs/dbraw/zinc/29/06/07/291290607.db2.gz XBZXPLPYEXREDF-PGMHBOJBSA-N 0 0 422.565 5.525 1 30 biogenic,in-vitro HKEFRN CCCCC[C@H](C)CCC/C=C/C(=O)CCc1ccc(O)c(OC2CCCC2)c1 ZINC000085630114 291291816 /nfs/dbraw/zinc/29/18/16/291291816.db2.gz SHMAYONZZZQIOO-LNYGYFNRSA-N 0 0 400.603 7.158 1 30 biogenic,in-vitro HKEFRN CCCCCC=CC(=O)[C@H](Cc1ccc(O)c(OC)c1)c1ccc2ccc(O)cc2c1 ZINC000085630119 291290869 /nfs/dbraw/zinc/29/08/69/291290869.db2.gz BLFRQMLUMMIKGD-PRSVDJLGSA-N 0 0 418.533 6.292 1 30 biogenic,in-vitro HKEFRN CCCC[C@H](/C=C/C(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCC(C)C ZINC000085630140 291292019 /nfs/dbraw/zinc/29/20/19/291292019.db2.gz IQNDYGDWSOZBKZ-WMJZSHNHSA-N 0 0 400.603 7.014 1 30 biogenic,in-vitro HKEFRN CCCCCCCC(=O)C=C(O)C=Cc1cc(CCc2ccccc2)c(O)c(OC)c1 ZINC000085630802 291291013 /nfs/dbraw/zinc/29/10/13/291291013.db2.gz IQQHICJGTMSILR-BMRADRMJSA-N 0 0 422.565 6.088 1 30 biogenic,in-vitro HKEFRN COc1cc(C=CC(O)=CC(=O)CCCCCCCCc2ccccc2)ccc1O ZINC000085630834 291293851 /nfs/dbraw/zinc/29/38/51/291293851.db2.gz BXSFRFGPWVRRCH-BMRADRMJSA-N 0 0 408.538 5.916 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCCCC ZINC000085831521 571789028 /nfs/dbraw/zinc/78/90/28/571789028.db2.gz UCRIYJGAQPNYAP-SXOMAYOGSA-N 0 0 412.743 8.720 1 30 endogenous,in-man HKEFRN CCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCCCC ZINC000085831523 571788963 /nfs/dbraw/zinc/78/89/63/571788963.db2.gz UCRIYJGAQPNYAP-KAYWLYCHSA-N 0 0 412.743 8.720 1 30 endogenous,in-man HKEFRN CCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCCCC ZINC000085831525 571789008 /nfs/dbraw/zinc/78/90/08/571789008.db2.gz UCRIYJGAQPNYAP-SVBPBHIXSA-N 0 0 412.743 8.720 1 30 endogenous,in-man HKEFRN CCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCCCC ZINC000085831527 571788922 /nfs/dbraw/zinc/78/89/22/571788922.db2.gz UCRIYJGAQPNYAP-RRPNLBNLSA-N 0 0 412.743 8.720 1 30 endogenous,in-man HKEFRN CCCCCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)CCC ZINC000085831532 571789022 /nfs/dbraw/zinc/78/90/22/571789022.db2.gz QKRAILWBHKPTOP-AREMUKBSSA-N 0 0 410.727 8.929 1 30 endogenous,in-man HKEFRN CCCCCCCCCCCCCCCCCCCCCC(=O)C[C@@H](O)CCC ZINC000085831534 571788932 /nfs/dbraw/zinc/78/89/32/571788932.db2.gz QKRAILWBHKPTOP-SANMLTNESA-N 0 0 410.727 8.929 1 30 endogenous,in-man HKEFRN CCCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)CCCCC ZINC000085831538 571789000 /nfs/dbraw/zinc/78/90/00/571789000.db2.gz YFSISXAKEZHDMI-AREMUKBSSA-N 0 0 410.727 8.929 1 30 endogenous,in-man HKEFRN CCCCCCCCCCCCCCCCCCCC(=O)C[C@@H](O)CCCCC ZINC000085831540 571788978 /nfs/dbraw/zinc/78/89/78/571788978.db2.gz YFSISXAKEZHDMI-SANMLTNESA-N 0 0 410.727 8.929 1 30 endogenous,in-man HKEFRN CCCCCCCCCCCCCCCC(O)=CC(=O)CCCCCCCCC ZINC000085831544 571788990 /nfs/dbraw/zinc/78/89/90/571788990.db2.gz SMZYJVMNHONWKX-UHFFFAOYSA-N 0 0 408.711 9.137 1 30 endogenous,in-man HKEFRN CCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 ZINC000085967052 291291455 /nfs/dbraw/zinc/29/14/55/291291455.db2.gz JBDGMANPHCRIOU-MHZLTWQESA-N 0 0 422.738 9.684 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 ZINC000085967199 291291450 /nfs/dbraw/zinc/29/14/50/291291450.db2.gz RATVVPKFLMJAST-SANMLTNESA-N 0 0 408.711 9.294 1 30 biogenic,in-vitro HKEFRN CC(C)C1=CC2=CC=C3C(C)(C)[C@H](OC(=O)c4ccccc4)CC[C@]3(C)C2C(=O)C1=O ZINC000085967818 291287920 /nfs/dbraw/zinc/28/79/20/291287920.db2.gz KCFFKDXTABUTPF-ZBLYBZFDSA-N 0 0 418.533 5.882 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)cc1 ZINC000086020633 560066086 /nfs/dbraw/zinc/06/60/86/560066086.db2.gz SXXOKKBSVARFFB-ATJXCDBQSA-N 0 0 416.646 8.210 1 30 biogenic,in-vitro HKEFRN C=C1CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000086037206 291282632 /nfs/dbraw/zinc/28/26/32/291282632.db2.gz XVIQCCFXDXUXNE-JPJACQMESA-N 0 0 420.593 6.749 1 30 biogenic,in-vitro HKEFRN C=CCc1ccc(OC(=O)CCCCCCCCCCCCCCC)c(OC)c1 ZINC000086038012 571794341 /nfs/dbraw/zinc/79/43/41/571794341.db2.gz QZCTXVLQHKKTGL-UHFFFAOYSA-N 0 0 402.619 7.810 1 30 endogenous,in-man HKEFRN CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCC ZINC000086046465 291291020 /nfs/dbraw/zinc/29/10/20/291291020.db2.gz SLJTVONHKRXFCR-UHFFFAOYSA-N 0 0 422.782 10.738 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C ZINC000086051823 571794825 /nfs/dbraw/zinc/79/48/25/571794825.db2.gz YGCGPCUUTAKOEU-UHFFFAOYSA-N 0 0 408.799 11.415 1 30 endogenous,in-man HKEFRN C=C1CC[C@@]2(CO)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(=O)C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000095099476 291282305 /nfs/dbraw/zinc/28/23/05/291282305.db2.gz BWCNPEZRVXBNNU-ZZMHRXRUSA-N 0 0 420.593 6.135 1 30 biogenic,in-vitro HKEFRN CC1C(=O)C(=O)C=C2C1=CC=C1[C@]23C[C@H]3C[C@]23C[C@]24C[C@H](CO)C[C@@H]2C[C@@]24CC[C@@]13C ZINC000095485880 291289728 /nfs/dbraw/zinc/28/97/28/291289728.db2.gz NVHVRPXPHFEYKX-ONGKOODESA-N 0 0 416.561 5.189 1 30 biogenic,in-vitro HKEFRN C=C(C)[C@H]1C[C@@H]2C[C@@]23C[C@@]2(C)[C@H]4C[C@]45C[C@@H]4O[C@@H]6CC[C@@H]([C@H]4C6(C)C)[C@@]5(C)C[C@@H]2C[C@@H]13 ZINC000095485933 291281735 /nfs/dbraw/zinc/28/17/35/291281735.db2.gz RNQWQJKFMSEBOO-NLTXLEHXSA-N 0 0 420.681 7.261 1 30 biogenic,in-vitro HKEFRN CC(/C=C/C=C(C)/C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(/C)CCCO ZINC000095619552 571798843 /nfs/dbraw/zinc/79/88/43/571798843.db2.gz FTNZYJHYERPLRL-PVGSWKIYSA-N 0 0 412.614 5.975 1 30 endogenous,in-man HKEFRN CC(/C=C/C=C(C)/C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(/C)CCCO ZINC000095619553 574417102 /nfs/dbraw/zinc/41/71/02/574417102.db2.gz FTNZYJHYERPLRL-YNZVISJZSA-N 0 0 412.614 5.975 1 30 endogenous,in-man HKEFRN C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H](O)/C=C1/C(C)(C)C[C@@H](O)C[C@@]1(C)O ZINC000095620045 571799216 /nfs/dbraw/zinc/79/92/16/571799216.db2.gz JPXAXNVNJAVGLE-HPCHUXCTSA-N 0 0 412.614 5.733 1 30 endogenous,in-man HKEFRN C=CC/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H](O)/C=C1/C(C)(C)C[C@@H](O)C[C@@]1(C)O ZINC000095620046 571799234 /nfs/dbraw/zinc/79/92/34/571799234.db2.gz JPXAXNVNJAVGLE-HBRVIYFBSA-N 0 0 412.614 5.733 1 30 endogenous,in-man HKEFRN C=C(C)/C=C\c1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1OC ZINC000095909913 291281161 /nfs/dbraw/zinc/28/11/61/291281161.db2.gz NCRSCUAICIRLHP-SJEJWHSFSA-N 0 0 420.505 5.911 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCCCCCCCCCC=C1C(=O)C(=O)CC(OC)C1=O ZINC000095912369 291291032 /nfs/dbraw/zinc/29/10/32/291291032.db2.gz SUAQMIMGKZVLBE-UHFFFAOYSA-N 0 0 420.634 7.522 1 30 biogenic,in-vitro HKEFRN C=C(C[C@@H]1O[C@H]1c1ccc(C)cc1)[C@H](C)C[C@H](C)C(=C)C[C@@H]1O[C@H]1c1ccc(C)cc1 ZINC000095913410 291282010 /nfs/dbraw/zinc/28/20/10/291282010.db2.gz CTHDLZOITPXSJS-KLXXULICSA-N 0 0 416.605 7.438 1 30 biogenic,in-vitro HKEFRN C=C(CC/C=C(\C)CCC=C(C)C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@]21C ZINC000095913421 291282017 /nfs/dbraw/zinc/28/20/17/291282017.db2.gz HKMNNTWBKGKUAB-RIZPISEISA-N 0 0 410.730 9.674 1 30 biogenic,in-vitro HKEFRN C=C(CC/C=C(\C)CCC=C(C)C)[C@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@]21C ZINC000095913422 291281988 /nfs/dbraw/zinc/28/19/88/291281988.db2.gz HKMNNTWBKGKUAB-BZFABJJSSA-N 0 0 410.730 9.674 1 30 biogenic,in-vitro HKEFRN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000095914019 291282647 /nfs/dbraw/zinc/28/26/47/291282647.db2.gz AJNGNAWYOFPEKQ-NJCGARBWSA-N 0 0 410.730 9.364 1 30 biogenic,in-vitro HKEFRN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C ZINC000095914022 291282650 /nfs/dbraw/zinc/28/26/50/291282650.db2.gz PWQLRBFAFHCMRA-NJCGARBWSA-N 0 0 410.730 9.364 1 30 biogenic,in-vitro HKEFRN C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=C(C)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000095914023 291282630 /nfs/dbraw/zinc/28/26/30/291282630.db2.gz LQIHPUFPPBIWGV-ACKYKACDSA-N 0 0 410.730 9.508 1 30 biogenic,in-vitro HKEFRN CC1(C)CC[C@]2(C)C(=O)C=C3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1 ZINC000095914152 291288755 /nfs/dbraw/zinc/28/87/55/291288755.db2.gz GPCATANXBCPEGH-UONZCJHPSA-N 0 0 424.713 8.377 1 30 biogenic,in-vitro HKEFRN CCCCCCCC/C=C/CCCCCCCCC=C1C(=O)C(=O)CC(OC)C1=O ZINC000095914176 291291028 /nfs/dbraw/zinc/29/10/28/291291028.db2.gz QMSKBZUESOBMOM-ZHACJKMWSA-N 0 0 418.618 7.298 1 30 biogenic,in-vitro HKEFRN CC1(C)CC2=C3C=C[C@H]4[C@@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@]45C)[C@]3(C)CCC2=CC1=O ZINC000095914197 291288733 /nfs/dbraw/zinc/28/87/33/291288733.db2.gz OZXHGDBEMSKSQT-JFJSVVLASA-N 0 0 420.637 7.006 1 30 biogenic,in-vitro HKEFRN CC1(C)CC2=C3C=C[C@H]4[C@@](C)(CC[C@H]5C(C)(C)[C@H](O)CC[C@]45C)[C@]3(C)CCC2=CC1=O ZINC000095914198 291288739 /nfs/dbraw/zinc/28/87/39/291288739.db2.gz YBMMGZNGDURMBM-VXLSRJMWSA-N 0 0 422.653 6.798 1 30 biogenic,in-vitro HKEFRN C=COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC ZINC000095914240 291283407 /nfs/dbraw/zinc/28/34/07/291283407.db2.gz LRZOQHYSDDJBBC-UHFFFAOYSA-N 0 0 408.711 9.665 1 30 biogenic,in-vitro HKEFRN C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000095914483 291282309 /nfs/dbraw/zinc/28/23/09/291282309.db2.gz IPRRCLUFQNXFGA-QLDVWBMVSA-N 0 0 410.730 9.985 1 30 biogenic,in-vitro HKEFRN CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000095918776 291292489 /nfs/dbraw/zinc/29/24/89/291292489.db2.gz KQLIEAJMXAYVAV-LPJPOILFSA-N 0 0 408.670 7.785 1 30 biogenic,in-vitro HKEFRN CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000096014273 574417136 /nfs/dbraw/zinc/41/71/36/574417136.db2.gz HYALICAWDSDCPS-QZWZYXALSA-N 0 0 412.658 7.022 1 30 endogenous,in-man HKEFRN CC[C@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000096014380 574417151 /nfs/dbraw/zinc/41/71/51/574417151.db2.gz XWHBTBBUPBKDBB-ABDIMLJUSA-N 0 0 424.669 7.188 1 30 endogenous,in-man HKEFRN CCCCCCCCCCCCCCCCO[P@@](=O)([O-])OCCC[N+](C)(C)C ZINC000096915601 717141525 /nfs/dbraw/zinc/14/15/25/717141525.db2.gz WIWXVPHATMUPGK-UHFFFAOYSA-O 0 0 422.611 6.698 1 30 HKEFRN CC(C)=CCCc1c(C)cc(O)c2c(O)c3c(cc12)[C@@H](CCC=C(C)C)C(=O)CC3=O ZINC000100003106 291285365 /nfs/dbraw/zinc/28/53/65/291285365.db2.gz NEUVNIXYCJBWMR-LJQANCHMSA-N 0 0 420.549 6.926 1 30 biogenic,in-vitro HKEFRN CC(C)=CCCc1c(C)cc(O)c2c(O)c3c(cc12)[C@H](CCC=C(C)C)C(=O)CC3=O ZINC000100003278 291285396 /nfs/dbraw/zinc/28/53/96/291285396.db2.gz NEUVNIXYCJBWMR-IBGZPJMESA-N 0 0 420.549 6.926 1 30 biogenic,in-vitro HKEFRN C=C1CC[C@@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@H]12 ZINC000100006998 518663609 /nfs/dbraw/zinc/66/36/09/518663609.db2.gz JWUBBDSIWDLEOM-LIDFYLFESA-N 0 0 400.647 6.734 1 30 in-vivo HKEFRN C=C(C)/C=C/C[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C\C1 ZINC000100077328 291281132 /nfs/dbraw/zinc/28/11/32/291281132.db2.gz CZECWCCJJGKHQY-HFHNTLNYSA-N 0 0 400.559 5.209 1 30 biogenic,in-vitro HKEFRN CCCCCCCC(=O)CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C ZINC000100309870 519961467 /nfs/dbraw/zinc/96/14/67/519961467.db2.gz XXUPXHKCPIKWLR-PSFSIEOMSA-N 0 0 424.622 5.122 1 30 in-vitro HKEFRN CN(C)c1ccc(-c2nc3ccccn3c2/N=C\c2ccc(Br)cc2)cc1 ZINC000100538268 522128892 /nfs/dbraw/zinc/12/88/92/522128892.db2.gz SOWHRDMSYCTZHO-IWIPYMOSSA-N 0 0 419.326 5.580 1 30 HKEFRN C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H](O)CC(C)(C)O ZINC000100588439 571812488 /nfs/dbraw/zinc/81/24/88/571812488.db2.gz JVBPQHSRTHJMLM-VCAQAZSGSA-N 0 0 416.646 5.705 1 30 endogenous,in-man HKEFRN C=C1CC[C@@H](O)C/C1=C\C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@H]12 ZINC000100769825 571813000 /nfs/dbraw/zinc/81/30/00/571813000.db2.gz JWUBBDSIWDLEOM-MEDVSZHJSA-N 0 0 400.647 6.734 1 30 endogenous,in-man HKEFRN CC(/C=C/C=C(C)/C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(/C)CCCO ZINC000100781240 571835033 /nfs/dbraw/zinc/83/50/33/571835033.db2.gz FTNZYJHYERPLRL-YYOMYQGESA-N 0 0 412.614 5.975 1 30 endogenous,in-man HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CC[C@H](CC)C(C)C ZINC000100783727 571840637 /nfs/dbraw/zinc/84/06/37/571840637.db2.gz RMDJVOZETBHEAR-HYDCEIHASA-N 0 0 412.702 8.255 1 30 endogenous,in-man HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CC[C@@H](CC)C(C)C ZINC000100783730 571840633 /nfs/dbraw/zinc/84/06/33/571840633.db2.gz RMDJVOZETBHEAR-OIJSCNSSSA-N 0 0 412.702 8.255 1 30 endogenous,in-man HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CC[C@H](CC)C(C)C ZINC000100783732 571840651 /nfs/dbraw/zinc/84/06/51/571840651.db2.gz RMDJVOZETBHEAR-XFNXSMNXSA-N 0 0 412.702 8.255 1 30 endogenous,in-man HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CC[C@@H](CC)C(C)C ZINC000100783735 571840688 /nfs/dbraw/zinc/84/06/88/571840688.db2.gz RMDJVOZETBHEAR-RRJRNIDCSA-N 0 0 412.702 8.255 1 30 endogenous,in-man HKEFRN Cc1c(Cc2ccccc2)sc(/N=C\c2ccc(Br)s2)c1C(N)=O ZINC000101416740 525739896 /nfs/dbraw/zinc/73/98/96/525739896.db2.gz HNHXIZFLIURXEM-FBHDLOMBSA-N 0 0 419.369 5.321 1 30 HKEFRN O=C1C=CC(=[NH+][N-]c2cccc(Cl)c2)C=C1C=Nc1ccc(N2CCOCC2)cc1 ZINC000102560689 526341459 /nfs/dbraw/zinc/34/14/59/526341459.db2.gz UAGOWLXKRNEDAM-IIXLPLMRSA-N 0 0 420.900 6.048 1 30 HKEFRN C=C(C)/C=C/C[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(CO)=C/C1 ZINC000103571652 291281154 /nfs/dbraw/zinc/28/11/54/291281154.db2.gz CZECWCCJJGKHQY-HTUQZAOUSA-N 0 0 400.559 5.209 1 30 biogenic,in-vitro HKEFRN C=C(C)[C@@H](CC)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118922827 571844193 /nfs/dbraw/zinc/84/41/93/571844193.db2.gz GHGKPLPBPGYSOO-LTPXOBQUSA-N 0 0 412.702 7.945 1 30 endogenous,in-man HKEFRN C=C(C)[C@H](CC)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118922828 571844290 /nfs/dbraw/zinc/84/42/90/571844290.db2.gz GHGKPLPBPGYSOO-LWINXXIXSA-N 0 0 412.702 7.945 1 30 endogenous,in-man HKEFRN C[C@H](C=O)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118936758 571844259 /nfs/dbraw/zinc/84/42/59/571844259.db2.gz YWGOKHMOJTZGBN-VEERAKRASA-N 0 0 418.662 5.618 1 30 endogenous,in-man HKEFRN C[C@@H](C=O)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118936759 571844387 /nfs/dbraw/zinc/84/43/87/571844387.db2.gz YWGOKHMOJTZGBN-QJLHECEGSA-N 0 0 418.662 5.618 1 30 endogenous,in-man HKEFRN C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C ZINC000118936815 571844782 /nfs/dbraw/zinc/84/47/82/571844782.db2.gz QXDHYSHOINNEAZ-WLSCSYPLSA-N 0 0 412.702 7.945 1 30 endogenous,in-man HKEFRN C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C ZINC000118936816 571844698 /nfs/dbraw/zinc/84/46/98/571844698.db2.gz QXDHYSHOINNEAZ-MJKNIIHTSA-N 0 0 412.702 7.945 1 30 endogenous,in-man HKEFRN C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C ZINC000118936817 571844819 /nfs/dbraw/zinc/84/48/19/571844819.db2.gz QXDHYSHOINNEAZ-IRVLVBNPSA-N 0 0 412.702 7.945 1 30 endogenous,in-man HKEFRN C=C(C)[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC ZINC000118937010 571846201 /nfs/dbraw/zinc/84/62/01/571846201.db2.gz ZTJFINKUHDHOSM-JIABODFNSA-N 0 0 410.686 7.721 1 30 endogenous,in-man HKEFRN C=C(C)[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CC ZINC000118937011 571846220 /nfs/dbraw/zinc/84/62/20/571846220.db2.gz ZTJFINKUHDHOSM-BGDBIVFESA-N 0 0 410.686 7.721 1 30 endogenous,in-man HKEFRN CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937308 571848508 /nfs/dbraw/zinc/84/85/08/571848508.db2.gz XWHBTBBUPBKDBB-MXPBWZGVSA-N 0 0 424.669 7.188 1 30 endogenous,in-man HKEFRN CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937309 571848569 /nfs/dbraw/zinc/84/85/69/571848569.db2.gz XWHBTBBUPBKDBB-NCDHDZFLSA-N 0 0 424.669 7.188 1 30 endogenous,in-man HKEFRN CC[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937310 571848446 /nfs/dbraw/zinc/84/84/46/571848446.db2.gz XWHBTBBUPBKDBB-LTZSBXGUSA-N 0 0 424.669 7.188 1 30 endogenous,in-man HKEFRN CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118937311 571848523 /nfs/dbraw/zinc/84/85/23/571848523.db2.gz HYALICAWDSDCPS-DJZVEQEYSA-N 0 0 412.658 7.022 1 30 endogenous,in-man HKEFRN CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118937312 571848540 /nfs/dbraw/zinc/84/85/40/571848540.db2.gz HYALICAWDSDCPS-XRZCKZFASA-N 0 0 412.658 7.022 1 30 endogenous,in-man HKEFRN CC(C)[C@@H](C)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118937313 571848535 /nfs/dbraw/zinc/84/85/35/571848535.db2.gz HYALICAWDSDCPS-OIIXJUIMSA-N 0 0 412.658 7.022 1 30 endogenous,in-man HKEFRN CC(C)[C@H](C)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118937314 571848502 /nfs/dbraw/zinc/84/85/02/571848502.db2.gz HYALICAWDSDCPS-QCIGOESGSA-N 0 0 412.658 7.022 1 30 endogenous,in-man HKEFRN CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937315 571848496 /nfs/dbraw/zinc/84/84/96/571848496.db2.gz KEAZWUZFBSXOMV-BSCIXENFSA-N 0 0 410.686 8.009 1 30 endogenous,in-man HKEFRN CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937316 571848474 /nfs/dbraw/zinc/84/84/74/571848474.db2.gz KEAZWUZFBSXOMV-XJZKHKOHSA-N 0 0 410.686 8.009 1 30 endogenous,in-man HKEFRN CC[C@@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937317 571848468 /nfs/dbraw/zinc/84/84/68/571848468.db2.gz KEAZWUZFBSXOMV-PMHSSBKESA-N 0 0 410.686 8.009 1 30 endogenous,in-man HKEFRN CC[C@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000118937318 571848574 /nfs/dbraw/zinc/84/85/74/571848574.db2.gz KEAZWUZFBSXOMV-HRXYDHEWSA-N 0 0 410.686 8.009 1 30 endogenous,in-man HKEFRN CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000136739213 565198941 /nfs/dbraw/zinc/19/89/41/565198941.db2.gz IZEARVDHWBTRLQ-JALDGMGYSA-N 0 0 414.674 6.814 1 30 biogenic,in-vitro HKEFRN CCCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)CCCCCCC ZINC000143761132 717152968 /nfs/dbraw/zinc/15/29/68/717152968.db2.gz NVEMVOLPEDXTAM-UHFFFAOYSA-O 0 0 408.584 6.308 1 30 HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@@]2(C)[C@@H]([C@@H](C)CC[C@@H](CC)C(C)C)CC[C@H]12 ZINC000230100891 571853143 /nfs/dbraw/zinc/85/31/43/571853143.db2.gz RMDJVOZETBHEAR-IUTQXWPGSA-N 0 0 412.702 8.255 1 30 endogenous,in-man HKEFRN C[C@H](CCC[C@H](C)CO)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000257468341 571859690 /nfs/dbraw/zinc/85/96/90/571859690.db2.gz KVJVJJWIEXCECB-FCCJFFINSA-N 0 0 416.646 5.540 1 30 endogenous,in-man HKEFRN CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000261495894 571861785 /nfs/dbraw/zinc/86/17/85/571861785.db2.gz FMFAICDKESPFNH-VLIWGITGSA-N 0 0 414.674 6.814 1 30 endogenous,in-man HKEFRN CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000261495895 571861951 /nfs/dbraw/zinc/86/19/51/571861951.db2.gz FMFAICDKESPFNH-ZILNUCNCSA-N 0 0 414.674 6.814 1 30 endogenous,in-man HKEFRN CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000261495896 571861983 /nfs/dbraw/zinc/86/19/83/571861983.db2.gz FMFAICDKESPFNH-ZMGBHRHQSA-N 0 0 414.674 6.814 1 30 endogenous,in-man HKEFRN C[C@H](CCC[C@H](C)CO)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000261496834 571862437 /nfs/dbraw/zinc/86/24/37/571862437.db2.gz KVJVJJWIEXCECB-HFJUNHDRSA-N 0 0 416.646 5.540 1 30 endogenous,in-man HKEFRN C[C@H](CCC[C@H](C)CO)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000261496835 571862422 /nfs/dbraw/zinc/86/24/22/571862422.db2.gz KVJVJJWIEXCECB-KIUMUFCSSA-N 0 0 416.646 5.540 1 30 endogenous,in-man HKEFRN C[C@H](CCC[C@H](C)CO)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000261496836 571862308 /nfs/dbraw/zinc/86/23/08/571862308.db2.gz KVJVJJWIEXCECB-OXGRSNDPSA-N 0 0 416.646 5.540 1 30 endogenous,in-man HKEFRN CC(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000261496906 571862381 /nfs/dbraw/zinc/86/23/81/571862381.db2.gz LFFHZNXDGBQZCO-CPNXBCACSA-N 0 0 416.646 5.539 1 30 endogenous,in-man HKEFRN CC(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000261496907 571862294 /nfs/dbraw/zinc/86/22/94/571862294.db2.gz LFFHZNXDGBQZCO-LQCKELTMSA-N 0 0 416.646 5.539 1 30 endogenous,in-man HKEFRN CC(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000261496908 571862268 /nfs/dbraw/zinc/86/22/68/571862268.db2.gz LFFHZNXDGBQZCO-MUIVUVJUSA-N 0 0 416.646 5.539 1 30 endogenous,in-man HKEFRN CC(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000261496909 571862413 /nfs/dbraw/zinc/86/24/13/571862413.db2.gz LFFHZNXDGBQZCO-XJUICOJISA-N 0 0 416.646 5.539 1 30 endogenous,in-man HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@@]2(C)[C@@H]([C@H](C)CC[C@H](CC)C(C)C)CC[C@H]12 ZINC000261498114 571862671 /nfs/dbraw/zinc/86/26/71/571862671.db2.gz RMDJVOZETBHEAR-BNVVRRSWSA-N 0 0 412.702 8.255 1 30 endogenous,in-man HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@@]2(C)[C@@H]([C@@H](C)CC[C@H](CC)C(C)C)CC[C@H]12 ZINC000261498115 571862749 /nfs/dbraw/zinc/86/27/49/571862749.db2.gz RMDJVOZETBHEAR-JXBZKWACSA-N 0 0 412.702 8.255 1 30 endogenous,in-man HKEFRN C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@@]2(C)[C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC[C@H]12 ZINC000261498116 571862713 /nfs/dbraw/zinc/86/27/13/571862713.db2.gz RMDJVOZETBHEAR-QPFNYKTRSA-N 0 0 412.702 8.255 1 30 endogenous,in-man HKEFRN CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000261498176 571862633 /nfs/dbraw/zinc/86/26/33/571862633.db2.gz RUVUHIUYGJBLGI-KGOARNGWSA-N 0 0 412.702 8.233 1 30 endogenous,in-man HKEFRN CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000261498177 571862647 /nfs/dbraw/zinc/86/26/47/571862647.db2.gz RUVUHIUYGJBLGI-VATLTTRQSA-N 0 0 412.702 8.233 1 30 endogenous,in-man HKEFRN CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000261498178 571862660 /nfs/dbraw/zinc/86/26/60/571862660.db2.gz RUVUHIUYGJBLGI-VHVVZHQXSA-N 0 0 412.702 8.233 1 30 endogenous,in-man HKEFRN C[C@H](C=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000261499410 571863660 /nfs/dbraw/zinc/86/36/60/571863660.db2.gz YWGOKHMOJTZGBN-MRYYOMOESA-N 0 0 418.662 5.618 1 30 endogenous,in-man HKEFRN C[C@H](C=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000261499411 571863588 /nfs/dbraw/zinc/86/35/88/571863588.db2.gz YWGOKHMOJTZGBN-OGBHNXDZSA-N 0 0 418.662 5.618 1 30 endogenous,in-man HKEFRN C[C@H](C=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000261499412 571863620 /nfs/dbraw/zinc/86/36/20/571863620.db2.gz YWGOKHMOJTZGBN-USNJAUEGSA-N 0 0 418.662 5.618 1 30 endogenous,in-man HKEFRN C[C@H](C=O)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000261499413 571863638 /nfs/dbraw/zinc/86/36/38/571863638.db2.gz YWGOKHMOJTZGBN-YXMHDQOMSA-N 0 0 418.662 5.618 1 30 endogenous,in-man HKEFRN CCCCCCCCCCCC[N+](C)(C)CCO[P@@](=O)([O-])OCCCCC ZINC000299855975 717181789 /nfs/dbraw/zinc/18/17/89/717181789.db2.gz BJTCXWWFNUGSCG-UHFFFAOYSA-O 0 0 408.584 6.308 1 30 HKEFRN CCCCCCCCCCC[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCC ZINC000299856390 717181909 /nfs/dbraw/zinc/18/19/09/717181909.db2.gz BSUNJUGGEQYAIP-UHFFFAOYSA-O 0 0 408.584 6.308 1 30 HKEFRN CCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)CCC ZINC000299860797 717181966 /nfs/dbraw/zinc/18/19/66/717181966.db2.gz HDHQVEVQZGXIAO-UHFFFAOYSA-O 0 0 408.584 6.308 1 30 HKEFRN CCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)CCCCCCCC ZINC000299862868 717181975 /nfs/dbraw/zinc/18/19/75/717181975.db2.gz KEOJHRLSNAFTIF-UHFFFAOYSA-O 0 0 408.584 6.308 1 30 HKEFRN CCCCCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)CC ZINC000299864140 717181869 /nfs/dbraw/zinc/18/18/69/717181869.db2.gz MAVQSZAXODSSRO-UHFFFAOYSA-O 0 0 408.584 6.308 1 30 HKEFRN CCCCCCCCCC[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCCC ZINC000299865383 717181851 /nfs/dbraw/zinc/18/18/51/717181851.db2.gz NPJCUXYPCHQLRR-UHFFFAOYSA-O 0 0 408.584 6.308 1 30 HKEFRN CCCCCCCCCCCCCC[N+](C)(C)CCO[P@@](=O)([O-])OCCC ZINC000299866578 717181806 /nfs/dbraw/zinc/18/18/06/717181806.db2.gz PBCPNMKIXBTQGB-UHFFFAOYSA-O 0 0 408.584 6.308 1 30 HKEFRN CCCCCCCCCCCCCCC[N+](C)(C)CCO[P@@](=O)([O-])OCC ZINC000299867279 717181824 /nfs/dbraw/zinc/18/18/24/717181824.db2.gz QBWDHEZEDHSXBB-UHFFFAOYSA-O 0 0 408.584 6.308 1 30 HKEFRN CCCCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)CCCCCC ZINC000299869708 717181918 /nfs/dbraw/zinc/18/19/18/717181918.db2.gz VFGNWJUCUROIHK-UHFFFAOYSA-O 0 0 408.584 6.308 1 30 HKEFRN CCCCCCCCC[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCCCC ZINC000299870148 717181828 /nfs/dbraw/zinc/18/18/28/717181828.db2.gz VXQHDOKVVBSMLQ-UHFFFAOYSA-O 0 0 408.584 6.308 1 30 HKEFRN CCCCCCCCCCCCO[P@@](=O)([O-])OCC[N+](C)(C)CCCCC ZINC000299870978 717181937 /nfs/dbraw/zinc/18/19/37/717181937.db2.gz XIPOZMXLAWTJFL-UHFFFAOYSA-O 0 0 408.584 6.308 1 30 HKEFRN CCCCCCCCCCN1C=C/C(=C/C=C2/C=Nc3ccccc32)c2ccccc21 ZINC000367721999 569387350 /nfs/dbraw/zinc/38/73/50/569387350.db2.gz AVTCVELATAALLZ-GJEUYDLNSA-N 0 0 410.605 8.344 1 30 HKEFRN CCCCCCCCCCN1C=C/C(=C/C=C2\C=Nc3ccccc32)c2ccccc21 ZINC000367722000 569387333 /nfs/dbraw/zinc/38/73/33/569387333.db2.gz AVTCVELATAALLZ-ZFQRDYFNSA-N 0 0 410.605 8.344 1 30 HKEFRN CCCCCCCCCCN1C=C/C(=C/C=C2\c3ccccc3N=C2C)c2ccccc21 ZINC000367722001 569387330 /nfs/dbraw/zinc/38/73/30/569387330.db2.gz BECCUXRGRXYOOJ-DQIQZUARSA-N 0 0 424.632 8.734 1 30 HKEFRN Cc1c(Cl)cccc1NC(=O)c1cnc2c(c1)c(C#N)cn2Cc1ccccc1 ZINC000072323797 525779717 /nfs/dbraw/zinc/77/97/17/525779717.db2.gz XGWGMGNMKGAFAH-UHFFFAOYSA-N 0 0 400.869 5.170 2 30 HKEFRN C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OC(C)=O)CC[C@@H]5[C@H]4CC[C@@H]3[C@H]12 ZINC000253618143 569374387 /nfs/dbraw/zinc/37/43/87/569374387.db2.gz UQIHSVZJYXKBQD-HJISNMKXSA-N 0 0 412.614 5.968 2 30 HKEFRN C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@@H]5[C@H]4CC[C@@H]3[C@H]12 ZINC000253618144 569374396 /nfs/dbraw/zinc/37/43/96/569374396.db2.gz UQIHSVZJYXKBQD-IBULZEAISA-N 0 0 412.614 5.968 2 30 HKEFRN C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OC(C)=O)CC[C@@H]5[C@H]4CC[C@@H]3[C@@H]12 ZINC000253618145 518645401 /nfs/dbraw/zinc/64/54/01/518645401.db2.gz UQIHSVZJYXKBQD-UYOPHNSQSA-N 0 0 412.614 5.968 2 30 HKEFRN C=C(C)[C@@H]1CC[C@]2(C=O)CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@@H]5[C@H]4CC[C@@H]3[C@@H]12 ZINC000253618146 518644728 /nfs/dbraw/zinc/64/47/28/518644728.db2.gz UQIHSVZJYXKBQD-ZTLHGCNHSA-N 0 0 412.614 5.968 2 30 HKEFRN